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  • 1990-1994  (3,910)
  • Engineering General  (3,144)
  • Biochemistry  (766)
  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Comparative clinical pathology 4 (1994), S. 146-151 
    ISSN: 1433-2981
    Keywords: Biochemistry ; Development ; Haematology ; Koala
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Haematology and biochemistry of captive pouch young and back young koalas from 165 days to one year old were studied. Distinct changes with age were observed. Packed cell volume, haemoglobin, erythrocyte count, MCV and total plasma protein where lowest in the youngest animals less than 180 days old. Reticulocytes were highest in this age group. Haematological values differed from those of adult animals. Lymphocytosis occurred, especially between 210–330 days of age. Intense erythropoiesis was indicated by reticulocytosis and the presence of erythrocyte granular inclusions, anisocytosis and poikilocytosis on blood films, particularly up to 330 days of age. Microcytosis present on blood films throughout the study period could not be explained by iron deficiency.
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  • 2
    ISSN: 1432-1459
    Keywords: PGAM deficiency ; Myopathy ; Biochemistry ; Muscle culture ; 31P-MR spectroscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Muscle phosphoglycerate mutase (PGAM) deficiency has been so far identified in only six patients, five of these being African Americans. We report the results of clinical, morphological, biochemical, muscle culture and31P-MR spectroscopy studies in the first Caucasian patient with muscle PGAM deficiency. A 23-year-old man had a 10-year history of cramps after physical exertion with one episode of pigmenturia. Neurological examination and EMG study were normal. ECG and echocardiography revealed hypertrophy of the interventricular septum and slight dilatation of the left chambers of the heart. Muscle biopsy revealed increased glycogen content and some accumulation of mitochondria. Muscle PGAM activity was markedly decreased (6.5% and 9.7% of control value in two different biopsies). Citrate synthase and other mitochondrial respiratory chain enzyme activities were much higher than normal. In contrast to the marked decrease of PGAM activity observed in muscle biopsy, total enzyme activity in the patient's aneural muscle culture was normal, being represented exclusively by BB isoenzyme. The deficiency of PGAM-MM isoenzyme was reproduced in the patient's innervated muscle culture. Muscle31P-MR spectroscopy showed accumulation of phosphomonoesters only on fast “glycolytic” exercise. On “aerobic” exercise, Vmax, calculated from the work-energy cost transfer function, showed an increase consistent with the morphological and biochemical evidence of mitochondrial proliferation. This might represent a sort of compensatory aerobic effort in an attempt to restore muscle power.
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  • 3
    ISSN: 1432-2072
    Keywords: Risperidone ; Antipsychotics ; 5-HT2 antagonism ; D2 antagonism ; Pharmacology ; Receptor binding ; Biochemistry ; Review
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract This review reports on the pharmacodynamics of the new antipsychotic risperidone. The primary action of risperidone is serotonin 5-HT2 receptor blockade as shown by displacement of radioligand binding (Ki: 0.16 nM), activity on isolated tissues (EC50:0.5 nM), and antagonism of peripherally (ED50: 0.0011 mg/kg) and centrally (ED50:0.014 mg/kg) acting 5-HT2 receptor agonists in rats. Risperidone is at least as potent as the specific 5-HT2 receptor antagonist ritanserin in these tests. Risperidone is also a potent dopamine D2 receptor antagonist as indicated by displacement of radioligand binding (Ki: 1.4 nM), activity in isolated striatal slices (IC50: 0.89 nM), and antagonism of peripherally (ED50: 0.0057 mg/kg in dogs) and centrally acting D2 receptor agonists (ED50: 0.056–0.15 mg/kg in rats). Risperidone shows all effects common to D2 antagonists, including enhancement of prolactin release. However, some central effects such as catalepsy and blockade of motor activity occur at high doses only. Risperidone is 4–10 times less potent than haloperidol as a central D2 antagonist in rats and it differs from haloperidol by the following characteristics: predominant 5-HT2 antagonism; LSD antagonism; effects on sleep; smooth dose-response curves for D2 antagonism; synergism of combined 5-HT2/D2 antagonism; pronounced effects on amphetamine-induced oxygen consumption; increased social interaction; and pronounced effects on dopamine (DA) turnover. Risperidone displays similar activity at pre- and postsynaptic D2 receptors and at D2 receptors from various rat brain regions. The binding affinity for D4 and D3 receptors is 5 and 9 times weaker, respectively, than for D2 receptors; interaction with D1 receptors occurs only at very high concentrations. The pharmacological profile of risperidone includes interaction with histamine H1 and α-adrenergic receptors but the compound is devoid of significant interaction with cholinergic and a variety of other types of receptors. Risperidone has excellent oral activity, a rapid onset, and a 24-h duration of action. Its major metabolite, 9-hydroxyrisperidone, closely mimics risperidone in pharmacodynamics. Risperidone can be characterized as a potent D2 antagonist with predominant 5HT2 antagonistic activity and optimal pharmacokinetic properties.
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  • 4
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994), S. 127-162 
    ISSN: 0271-2091
    Keywords: Least squares ; Finite element ; p-version ; Error functional ; Power-law-fluid ; Non-isothermal ; Degrees of freedom ; p-convergence ; Hierarchial ; Newton's method ; Line search ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: This paper presents a p- version least squares finite element formulation (LSFEF) for two-dimensional, incompressible, non-Newtonian fluid flow under isothermal and non-isothermal conditions. The dimensionless forms of the diffential equations describing the fluid motion and heat transfer are cast into a set of first-order differential equations using non-Newtonian stresses and heat fluxes as auxiliary variables. The velocities, pressure and temperature as well as the stresses and heat fluxes are interpolated using equal-order, C0-continuous, p-version hierarchical approximation functions. The application of least squares minimization to the set of coupled first-order non-linear partial differential equations results in finding a solution vector {δ} which makes the partial derivatives of the error functional with respect to {δ} a null vector. This is accomplished by using Newton's method with a line search.The paper presents the implementation of a power-law model for the non-Newtonian Viscosity. For the non-isothermal case the fluid properties are considered to be a function of temperature. Three numerical examples (fully developed flow between parallel plates, symmetric sudden expansion and lid-driven cavity) are presented for isothermal power-law fluid flow. The Couette shear flow problem and the 4:1 symmetric sudden expansion are used to present numerical results for non-isothermal power-law fluid flow. The numerical examples demonstrate the convergence characteristics and accuracy of the formulation.
    Additional Material: 31 Ill.
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  • 5
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994) 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994), S. 257-271 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: In this paper a new, highly accurate method called PH is presented for the numerical integration of partial differential equations. The method is applied for the solution of the one-dimensional diffusion equation. Upon integrating the equation within a subdomain of space and time using the prismoidal approximation, a three-point implicit scheme is obtained with a truncation error of order O(k4, h6), where k and h represent the time and space steps respectively. The method is stable under the condition s = αk/h2 ≤ S(δ), where the function S(δ) increases as the parameter δ decreases from 1/12 to negative values. In practice the method behaves as unconditionally stable upon choosing an appropriate value for δ. A new formula is also adopted for the implementation of a Neumann boundary condition, introducing a truncation error of order O(h4). Numerical solutions are obtained incorporating Dirichlet and Neumann boundary conditions. The results prove that our method is far more accurate than any other-implicit or explicit method.
    Additional Material: 2 Ill.
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  • 7
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994), S. 333-335 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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  • 8
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994), S. iii 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994), S. 27-42 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: We are interested in solving second-order PDEs with multigrid and unstructured meshes. The multigrid strategy we present here is adapted from the generalized finite volume agglomeration multigrid algorithm we have developed recently for the solution of the Euler equations. We now focus on Poisson's equation. A strategy is defined by introducing a correction factor for the diffusive terms, and some illustrating results are given.
    Additional Material: 8 Ill.
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  • 10
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994), S. 43-69 
    ISSN: 0271-2091
    Keywords: Least squares ; Finite element ; p-version ; Error functional ; Degrees of freedom ; p-convergence ; Newton's method ; Line search ; Navier-Stokes ; Hierarchical ; Driven cavity ; Asymmetric expansion ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A p-version least squares finite element formulation for non-linear problems is applied to the problem of steady, two-dimensional, incompressible fluid flow. The Navier-Stokes equations are cast as a set of first-order equations involving viscous stresses as auxiliary variables. Both the primary and auxiliary variables are interpolated using equal-order C0 continuity, p-version hierarchical approximation functions. The least squares functional (or error functional) is constructed using the system of coupled first-order non-linear partial differential equations without linearization, approximations or assumptions. The minimization of this least squares error functional results in finding a solution vector {δ} for which the partial derivative of the error functional (integrated sum of squares of the errors resulting from individual equations for the entire discretization) with respect to the nodal degrees of freedom {δ} becomes zero. This is accomplished by using Newton's method with a line search. Numerical examples are presented to demonstrate the convergence characteristics and accuracy of the method.
    Additional Material: 23 Ill.
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  • 11
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994), S. 543-544 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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  • 12
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994), S. 605-625 
    ISSN: 0271-2091
    Keywords: Vertex-centred ; Finite volume ; Multigrid ; Navier-Stokes ; Shock detection ; Turbulence ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: This paper introduces a vertex-centred finite volume method for compressible viscous flow incorporating a new shock detection procedure. The discretization is designed to be robust and accurate on the highly stretched and curved meshes necessary for resolving turbulent boundary layers around the leading edge of an aerofoil. Details of the method are described for two-dimensional problems and the natural extension of three-dimensional multiblock meshes is discussed. The shock detection procedure is used to limit the range of the shock-capturing dissipation specifically to regions containing shocks. For transonic turbulent flow this is shown to improve the boundary layer representation significantly.
    Additional Material: 15 Ill.
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  • 13
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994) 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
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  • 14
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994), S. 669-694 
    ISSN: 0271-2091
    Keywords: Free surface ; Finite element ; Viscous flow ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A new finite element procedure called the net inflow method has been developed to simulate time-dependent incompressible viscous flow including moving free surfaces and inertial effects. As a fixed mesh approach with triangular element, the net inflow method can be used to analyse the free surface flow in both regular and irregular domains. Most of the empty elements are excluded from the computational domain, which is adjusted successively to cover the entire region occupied by the liquid. The volume of liquid in a control volume is updated by integrating the net inflow of liquid during each iteration. No additional kinetic equation or material marker needs to be considered. The pressure on the free surface and in the liquid region can be solved explicitly with the continuity equation or implicitly by using the penalty function method. The radial planar free surface flow near a 2D point source and the dam-breaking problem on either a dry bed or a still liquid have been analysed and presented in this paper. The predictions agree very well with available analytical solutions, experimental measurements and/or other numerical results.
    Additional Material: 23 Ill.
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  • 15
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994), S. 721-731 
    ISSN: 0271-2091
    Keywords: Generalized integral transform technique ; Boundary layer ; Sphere ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The generalized integral transform technique is applied to the boundary layer equations for flow over a sphere in their primitive variables. Even though a diffusion-based eigenvalue problem is used, the velocity profile, shear stress and separation point have been calculated with high accuracy. Low-order approximations are shown to be accurate near the surface and the predictions of the separation point is very good. Comparison with finite difference results shows the better convergence behaviour of the integral transform method.
    Additional Material: 4 Ill.
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  • 16
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994) 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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  • 17
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994), S. 1135-1151 
    ISSN: 0271-2091
    Keywords: Navier-Stokes ; Mixed formulation ; Bi-CGSTAB ; Incomplete LU ; Inner iterations ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: In the present work a new iterative method for solving the Navier-Stokes equations is designed. In a previous paper a coupled node fill-in preconditioner for iterative solution of the Navier-Stokes equations proved to increase the convergence rate considerably compared with traditional preconditioners. The further development of the present iterative method is based on the same storage scheme for the equation matrix as for the coupled node fill-in preconditioner. This storage scheme separates the velocity, the pressure and the coupling of pressure and velocity coefficients in the equation matrix. The separation storage scheme allows for an ILU factorization of both the velocity and pressure unknowns. With the inner-outer solution scheme the velocity unknowns are eliminated before the resulting equation system for the pressures is solved iteratively. After the pressure unknown has been found, the pressures are substituted into the original equation system and the velocities are also found iteratively. The behaviour of the inner-outer iterative solution algorithm is investigated in order to find optimal convergence criteria for the inner iterations and compared with the solution algorithm for the original equation system. The results show that the coupled node fill-in preconditioner of the original equation system is more efficient than the coupled node fill-in preconditioner of the reduced equation system. However, the solution technique of the reduced equation system revals properties which may be advantageous in future solution algorithms.
    Additional Material: 4 Ill.
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  • 18
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994), S. 1211-1212 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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  • 19
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994), S. 1213-1214 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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  • 20
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 19 (1994), S. 1-22 
    ISSN: 0271-2091
    Keywords: Ladle ; Two-phase flow ; Navier-Stokes ; SUPG ; Streamline diffusion ; Stabilized algorithm ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The modelling of liquid flow in gas-stirred vessels is described. A simple two-phase model accounts for the buoyancy effect of bubbles. Friction between liquid and gas is modelled with the hypothesis of independent bubbles. The resulting PDE system is discretized with an original version of the SUPG-FEM technique which stabilizes both the convection term and equal-order interpolations for velocity and pressure, which are known to be unstable for incompressible flows. The resulting steady state discrete system is solved via pseudotemporal explicit iteration with a local time step and a preconditioning to homogenize the temporal scales for liquid and gas.
    Additional Material: 16 Ill.
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  • 21
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 19 (1994), S. 41-65 
    ISSN: 0271-2091
    Keywords: Newton's method ; Interface ; Floating zone ; Thermocapillary flow ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Newton's method is applied to the finite volume approximation for the steady state heat transfer, fluid flow and unknown interfaces in a floating molten zone. The streamfunction/vorticity and temperature formulation of the Navier-Stokes and energy equations and their associated boundary conditions are written in generalized curvilinear co-ordinates and conservative law form with the Boussinesq approximation. During Newton iteration the ILU(0) preconditioned GMRES matrix solver is applied for solving the linear system, where the sparse Jacobian matrix is estimated by finite differences. Nearly quadratic convergence of the method is observed. Sample calculations are reported for sodium nitrate, a high-Prandtl-number material (Pr = 9.12). Both natural convection and thermocapillary flow as well as an overall mass balance constraint in the molten zone are considered. The effects of convection and heat input on the flow patterns, zone position and interface shapes are illustrated. After the lens effect due to the molten zone is considered, the calculated flow patterns and interface shapes are compared with the observed ones and are found to be in good agreement.
    Additional Material: 16 Ill.
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  • 22
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 19 (1994) 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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  • 23
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 19 (1994), S. 135-152 
    ISSN: 0271-2091
    Keywords: Turbulent flow ; Swirling flow ; k-∊ model ; Control volume ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A control volume finite element method that uses a triangular grid has been applied for solving confined turbulent swirling flows. To treat the velocity-pressure coupling, the vorticity-streamfunction formulation has been used. For turbulence effects the k-∊ model has been adopted. Consistent with the use of wall functions in the near-wall regions, a boundary condition for the calculation of the vorticity at computational boundaries is proposed and used effectively. The discretized equations are obtained by making use of an exponential interpolation function. Its use has been beneficial in reducing numerical diffusion. Comparisons of the current predictions with available experimental and numerical data from the literature showed generally fair agreement.
    Additional Material: 17 Ill.
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  • 24
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994), S. 1-26 
    ISSN: 0271-2091
    Keywords: Axisymmetric flow ; Laminar flow ; Control-volume finite element method ; Mass-weighted skew upwind interpolation ; Flow-oriented upwind interpolation ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The formulation of a control-volume-based finite element method (CVFEM) for axisymmetric, two-dimensional, incompressible fluid flow and heat transfer in irregular-shaped domains is presented. The calculation domain is discretized into torus-shaped elements and control volumes. In a longitudinal cross-sectional plane, these elements are three-node triangles, and the control volumes are polygons obtained by joining the centroids of the three-node triangles to the mid-points of the sides. Two different interpolation schemes are proposed for the scalar-dependent variables in the advection terms: a flow-oriented upwind function, and a mass-weighted upwind function that guarantees that the discretized advection terms contribute positively to the coefficients in the discretized equations. In the discretization of diffusion transport terms, the dependent variables are interpolated linearly. An iterative sequential variable adjustment algorithm is used to solve the discretized equations for the velocity components, pressure and other scalar-dependent variables of interest. The capabilities of the proposed CVFEM are demonstrated by its application to four different example problems. The numerical solutions are compared with the results of independent numerical and experimental investigations. These comparisons are quite encouraging.
    Additional Material: 12 Ill.
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  • 25
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994), S. 123-125 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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  • 26
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994), S. 163-188 
    ISSN: 0271-2091
    Keywords: Non-linear interaction ; Hydrodynamic ; Spectral ; Finite difference ; Tidal current ; Wind-driven current ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A single-point model in the vertical is used to examine the coupling between tidal currents and wind-driven flows in shallow near-coastal regions. Calculations using both a linear slip and a no-slip condition at the sea bed clearly show that coupling between tidal and wind-driven currents cannot occur in a linear model with a time-independent eddy viscosity. However with a physically more realistic time-varying viscosity related to the flow field, coupling does occur, the magnitude of this non-linear interaction depending upon the change in eddy viscosity over a tidal cycle and the intensity of shear in the vertical. A point model in the vertical with flow induced by an oscillatory pressure gradient and an additional constant wind stress is used to examine the influence of viscosity parametrization and water depth upon this coupling.The solution in the vertical is accomplished using both a functional approach and a finite difference method. Some conclusions as to the relative merits of these approaches, particularly the use of a transformed grid in the case of high-shear surface and bed boundary layers, are made in the paper.
    Additional Material: 14 Ill.
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  • 27
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994), S. 215-226 
    ISSN: 0271-2091
    Keywords: Galerkin method ; Hermite, Lagrange and simplex finite elements ; Mixed UVP ; Continuous and discrete penalty ; Least-squares method ; Low-viscosity laminar flow ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: This paper deals with a critical evaluation of various finite element models for low-viscosity laminar incompressible flow in geometrically complex domains. These models use Galerkin weighted residuals UVP, continuous penalty, discrete penalty and least-squares procedures. The model evaluations are based on the use of appropriate tensor product Lagrange and simplex quadratic triangular elements and a newly developed isoparametric Hermite element. All of the described models produce very accurate results for horizontal flows. In vertical flow domains, however, two different cases can be recognized. Downward flows, i.e. when the gravitational force is in the direction of the flow, usually do not present any special problem. In contrast, laminar flow of low-viscosity Newtonian fluids where the gravitational force is acting in the direction opposite to the flow presents a difficult case. We show that only by using the least-squares method in conjunction with C1-continuous Hermite elements can this type of laminar flow be modelled accurately. The problem of smooth isoparametric mapping of C1 Hermite elements, which is necessary in dealing with geometrically complicated domains, is tackled by means of an auxiliary optimization procedure. We conclude that the least-squares method in combination with isoparmetric Hermite elements offers a new general-purpose modelling technique which can accurately simulate all types of low-viscosity incompressible laminar flow in complex domains.
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  • 28
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    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994), S. 229-256 
    ISSN: 0271-2091
    Keywords: Navier-Stokes ; Non-linear iteration ; Preconditioned conjugate gradient ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: In this study, the discretized finite volume form of the two-dimensional, incompressible Navier-Stokes equations is solved using both a frozen coefficient and a full Newton non-linear iteration. The optimal method is a combination of these two techniques. The linearized equations are solved using a conjugate-gradient-like method (CGSTAB). Various types of preconditioning are developed. Completely general sparse matrix methods are used. Investigations are carried out to determine the effect of finite volume cell anisotropy on the preconditioner. Numerical results are given for several test problems.
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  • 29
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    International Journal for Numerical Methods in Fluids 19 (1994) 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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  • 30
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    International Journal for Numerical Methods in Fluids 19 (1994), S. 693-705 
    ISSN: 0271-2091
    Keywords: Boundary conditions ; Artificial boundary ; Internal flow ; Incompressible flows ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The aim of this paper is to give open boundary conditions for the incompressible Navier-Stokes equations. From a weak formulation in velocity-pressure variables, some natural boundary conditions involving the traction or pseudotraction and inertial terms are established. Numerical experiments on the flow behind a cylinder show the efficiency of these conditions, which convey properly the vortices downstream. Comparisons with other boundary conditions for the velocity and pressure are also performed.
    Additional Material: 8 Ill.
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  • 31
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    International Journal for Numerical Methods in Fluids 19 (1994), S. 737-738 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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  • 32
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    International Journal for Numerical Methods in Fluids 18 (1994), S. 575-604 
    ISSN: 0271-2091
    Keywords: Radiation boundary conditions ; Open boundary conditions ; Shallow water wave equations ; Sommerfeld condition ; Klein-Gordon equation ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A second-order radiation boundary condition (RBC) is derived for 2D shallow water problems posed in ‘wave equation’ form and is implemented within the Galerkin finite element framework. The RBC is derived by matching the dispersion relation for the interior wave equation with an approximate solution to the exterior problem for outgoing waves. The matching is correct to second order, accounting for curvature of the wave front and the geometry. Implementation is achieved by using the RBC as an evolution equation for the normal gradient on the boundary, coupled through the natural boundary integral of the Galerkin interior problem. The formulation is easily implemented on non-straight, unstructured meshes of simple elements. Test cases show fidelity to solutions obtained on extended meshes and improvement relative to simpler first-order RBCs.
    Additional Material: 28 Ill.
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  • 33
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    International Journal for Numerical Methods in Fluids 18 (1994), S. 647-668 
    ISSN: 0271-2091
    Keywords: Euler equations ; Finite element method ; Implicit scheme ; Unsteady flow ; Transonic flow ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: An implicit finite element method is presented for the solution of steady and unsteady inviscid compressible flows on triangular meshes under transonic conditions. The method involves a first-order time-stepping scheme with a finite element discretization that reduces to central differencing on a rectangular mesh. On a solid wall the slip condition is prescribed and the pressure is obtained from an approximation of the normal momentum equation. With this solver no artificial viscosity is added to ensure the success of the calculation. Numerical examples are given for steady and unsteady cases.
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  • 34
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    International Journal for Numerical Methods in Fluids 19 (1994), S. 687-692 
    ISSN: 0271-2091
    Keywords: Open boundary conditions ; Flow stability ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: We consider uniform flow of a Newtonian fluid trasverse to a domain bounded by parallel planes. We investigate the possibility of introducing instabilities in this flow by the choice of inflow and outflow conditions. Some instabilities of this kind are found.
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  • 35
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    International Journal for Numerical Methods in Fluids 19 (1994), S. 827-847 
    ISSN: 0271-2091
    Keywords: TVD ; Unstructured mesh algorithms ; Euler equations ; Hypersonic flows ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The Galerkin finite element method is used as the basis for the construction of schemes for the solution of the two-dimensional compressible Euler equations on unstructured triangular grids. The use of a side-based data structure readily allows for the construction of a local (structured) stencil and the incorporation of a high-resolution shock-capturing method formulated within the TVD concept. The essential features of the finite element side-based scheme and the ID TVD approach are described and their numerical implementation is discussed. The choice of limiters and the support for their computation are analysed and the solutions of some inviscid flows, obtained by advancing explicitly in time, are presented.
    Additional Material: 18 Ill.
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  • 36
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    International Journal for Numerical Methods in Fluids 19 (1994), S. 869-888 
    ISSN: 0271-2091
    Keywords: k-∊ model ; Two-layer model ; Low-Reynolds number model ; Wall function method ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The fully elliptic Reynolds-averaged Navier-Stokes equations have been used together with Lam and Bremhorst's low-Reynolds-number model, Chen and Patel's two-layer model and a two-point wall function method incorporated into the standard k-∊ model to predict channel flows and a backward-facig step flow. These flows enable the evaluation of the performance of different near-wall treatments in flows involving streamwise and normal pressure gradients, flows with separation and flows with non-equilibrium turbulence characteristics. Direct numerical simulation (DNS) of a channel flow with Re =3200 further provides the detailed budgets of each modelling term of the k and ∊-transport equations. Comparison of model results with DNS data to evaluate the performance of each modelling term is also made in the present study. It is concluded that the low-Reynolds-number model has wider applicability and performs better than the two-layer model and wall function approaches. Comparison with DNS data further shows that large discrepancies exist between the DNS budgets and the modelled production and destruction terms of the ∊ equation. However, for simple channel flow the discrepancies are similar in magnitude but opposite in sign, so they are cancelled by each other. This may explain why, even when employing such an inaccurately modelled ∊-equation, one can still predict satisfactorily some simple turbulent flows.
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  • 37
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    International Journal for Numerical Methods in Fluids 19 (1994), S. 959-960 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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  • 38
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    International Journal for Numerical Methods in Fluids 19 (1994), S. 961-979 
    ISSN: 0271-2091
    Keywords: Confined flow ; Swirling flow ; Turbulence model ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The bifurcation of confined swirling flows was numerically investigated by employing both the k-∊ and algebraic stress turbulence models. Depending upon the branch solution examined, dual flow patterns were predicted at certain swirl levels. In the lower-branch solution which is obtained by gradually increasing the swirl level from a low-swirl flow, the flow changes with increasing swirl number from the low-swirl flow pattern to a high-swirl flow pattern. In the upper-branch solution which is acquired by gradually decreasing the swirl level from a high-swirl flow, on the other hand, the flow can maintain itself in the high-swirl flow pattern at the swirl levels where it exhibits the low-swirl flow pattern in the lower branch. The bifurcation of confined swirling flows was predicted with either the k-∊ model or the algebraic stress model being employed. Both the k-∊ and algebraic stress models result in comparable and sufficiently good predictions for confined swirling flows if high-order numerical schemes are used. The reported poor performance of the k-∊ model was clarified to be mainly attributable to the occurrence of the bifurcation and the use of low-order numerical schemes.
    Additional Material: 12 Ill.
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  • 39
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    International Journal for Numerical Methods in Fluids 19 (1994), S. 997-1012 
    ISSN: 0271-2091
    Keywords: Advection ; Method of characteristics ; Finite difference ; Flux limiter ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The use of the highest-order ((N - 1)th-order) Lagrangian interpolation Polynomial for the approximation of the exact solution in the backward characteristics scheme with N nodes is inefficient owing to the excessive number of terms in the polynomial. New schemes based on a combination of lower-order polynomials to approximate the exact solution are developed, with the relative weighting of the polynomials determined by Fourier mode analysis. With the addition of a flux limiter and a modified discriminator, the resulting schemes are oscillation-free, highly accurate, efficient and more cost-effective as compared with those schemes using the highest-order Lagrangian polynomial.
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  • 40
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    International Journal for Numerical Methods in Fluids 19 (1994), S. 889-903 
    ISSN: 0271-2091
    Keywords: SIMPLE-like algorithm ; Average pressure correction ; Paper filter ; Turbulent flow ; Sampler ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The control volume, finite difference method and the k-∊ tubulence model are employed in a numerical simulation of the turbulent fluid flow both outside and inside a blunt cylindrical sampler which houses a paper filter in its chamber. The presence of a paper filter, which has a very large resistance, results in a large pressure drop across the filter and this causes difficulties in making the SIMPLE or the SIMPLEC scheme converge. In order to improve the rate of convergence of the SIMPLE-like algorithm when the resistance of the filter is very large, an average pressure correction formula is proposed. Based on global mass conservation, a line average pressure correction for the paper filter is derived using a modified Darcy law for a porous medium. A combination of this formula and the SIMPLE-like algorithm can rapidly build up the pressure drop across the filter and hence dramatically improve the rate of convergence of the iterative scheme. Comparisons of the convergence histories and the numerical results for the fluid flow when using SIMPLE and SIMPLEC with the average pressure correction method show that the average pressure correction method for dealing with the paper filter significantly accelerates the rate of convergence of the iterative scheme.
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  • 41
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    International Journal for Numerical Methods in Fluids 19 (1994), S. 905-938 
    ISSN: 0271-2091
    Keywords: Dynamic vorticity condition ; Theoretical analysis ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The dynamic boundary conditions for vorticity, derived from the incompressible Navier-Stokes equations, are examined from both theoretical and computational points of view. It is found that these conditions can be either local (Neumann type) or global (Dirichlet type), both containing coupling with the boundary pressure, which is the main difficulty in applying vorticity-based methods. An integral formulation is presented to analyse the structure of vorticity and pressure solutions, especially the strength of the coupling. We find that for high-Reynolds-number flows the coupling is weak and, if necessary, can be effectively bypassed by simple iteration. In fact, even a fully decoupled approximation is well applicable for most Reynolds numbers of practical interest. The fractional step method turns out to be especially appropriate for implementing the decoupled approximation. Both integral and finite difference methods are tested for some simple cases with known exact solutions. In the integral approach smoothed heat kernels are used to increase the accuracy of numerical quadrature. For the more complicated problem of impulsively started flow over a circular cylinder at Re = 9500 the finite difference method is used. The results are compared against numerical solutions and fine experiments with good agreement. These numerical experiments confirm our thoeretical analysis and show the advantages of the dynamic condition in computing high-Reynolds-number flows.
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  • 42
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    International Journal for Numerical Methods in Fluids 19 (1994), S. 939-956 
    ISSN: 0271-2091
    Keywords: Turbulence models ; Confined jets ; Recirculation ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A numerical study of confined jets in a cylindrical duct is carried out to examine the performance of two recently proposed turbulence models: an RNG-based K-∊ model and a realizable Reynolds stress algebraic equation model. The former is of the same form as the standard K-∊ model but has different model coefficients. The latter uses an explicit quadratic stress-strain relationship to model the turbulent stresses and is capable of ensuring the positivity of each turbulent normal stress. The flow considered involves recirculation with unfixed separation and reatachment points and severe adverse pressure gradients, thereby providing a valuable test of the predictive capability of the models for complex flows. Calculations are performed with a finite volume procedure. Numerical credibility of the solutions is ensured by using second-order-accurate differencing schemes and sufficiently fine grids. Calculations with the standard K-∊ model are also made for comparison. Detailed comparisons with experiments show that the realizable Reynolds stress algebraic equation model consistently works better than does the standard K-∊ model in capturing the essential flow features, while the RNG-based K-∊ model does not seem to give improvements over the standard K-∊ model under the flow conditions considered.
    Additional Material: 12 Ill.
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  • 43
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    International Journal for Numerical Methods in Fluids 19 (1994) 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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  • 44
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    International Journal for Numerical Methods in Fluids 19 (1994), S. 981-995 
    ISSN: 0271-2091
    Keywords: Pressure-based method ; All-speed ; Blast wave ; Two-phase flow ; Combustion instability ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: An improved pressure-based method has been applied to predict the two-dimensional instability analysis of liquid-fuelled rocket engines. This method is non-iterative for transient flow calculations and applicable to all-speed flows. Validation cases include the shock-tube problem, the blast flow field and unsteady spraycombusting flows. Computations for the combustion instability analysis were carried out for various combustion parameters such as spray initial conditions and combustor geometries. Unsteady behaviours of the stable and unstable spray flame fields and effects of acoustic oscillations on the fuel droplet vaporization and combustion process are studied in detail. The present numerical model successfully demonstrates the capability of predicting combustion instability as well as fast transient compressible flows at all speeds.
    Additional Material: 14 Ill.
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  • 45
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    International Journal for Numerical Methods in Fluids 19 (1994), S. 1051-1053 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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  • 46
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    International Journal for Numerical Methods in Fluids 19 (1994), S. i 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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  • 47
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    International Journal for Numerical Methods in Fluids 19 (1994), S. 1055-1081 
    ISSN: 0271-2091
    Keywords: Multiphase porous media flow ; Primary variable selection ; Horizontal wells ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Numerical simulation of steam flush for clean-up of non-aqueous phase liquid (NAPL) contaminated groundwater sites involves solution of the multiphase, multicomponent subsurface flow equations. This paper describes techniques for discretizing problems with horizontal wells in a three-dimensiontetrahedral mesh. The effectiveness of non-linear flux limiters for reducing numerical dispersion is discussed. Primary variable selection and thermodynamic state transition rules will also be compared. Some example results for several steam flush scenarios will be presented.
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  • 48
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    International Journal for Numerical Methods in Fluids 19 (1994), S. 1137-1138 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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  • 49
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    International Journal for Numerical Methods in Fluids 19 (1994), S. 89-103 
    ISSN: 0271-2091
    Keywords: Air entrainment ; Pressure surges ; Wave speed ; Pumping installations ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: In pumping installations such as sewage pumping stations, where gas content and air entrainment exist, the computation of fluid pressure transients in pipelines becomes grossly inaccurate when a constant wave speed is assumed. An accurate numerical model with gas release and absorption has been developed in this paper and used to compute the fluid pressure transients in the pumping mains of selected pumping installations. Free and dissolved gases in the transported fluid and cavitation at vapour pressure are also modelled. When compared with the gas-free case, computations show that entrained, entrapped or released gases amplify the positive pressure peak, increase surge damping and produce asymmetric pressure surges. While the upsurge with air entrainment in the pipelines was considerably amplified, the downsurge was only marginally reduced. The computed results show good agreement with the data available.
    Additional Material: 12 Ill.
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  • 50
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    International Journal for Numerical Methods in Fluids 19 (1994), S. 363-364 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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  • 51
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    International Journal for Numerical Methods in Fluids 19 (1994), S. 395-413 
    ISSN: 0271-2091
    Keywords: Euler implicit scheme ; Pseudocompressibility ; Moving grid system ; Free surface fitting ; Baldwin-Lomax turbulence model ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A Navier-Stokes equation solver is developed for computing free surface wave and viscous flow around an arbitrary body, in which a free surface model is introduced into the pseudocompressibility solution. The governing equations are classified in a vectorial form, with primitive variables, and a block diagonal system is generated by the discretization of an implicit factorization method. A moving grid system fitted to both the free surface and body surface is generated by an effective cubic spline fitting technique. Two zero-equation turbulence models, namely the Cebeci-Smith model and the Baldwin-Lomax model, are used for turbulent calculations. Numerical simulations are carried out for the free surface viscous flows generated by a submerged hydrofoil and a ship model. Computed results are in reasonable agreement with measurements.
    Additional Material: 14 Ill.
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  • 52
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    International Journal for Numerical Methods in Fluids 19 (1994), S. 459-462 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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  • 53
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    International Journal for Numerical Methods in Fluids 19 (1994), S. 439-455 
    ISSN: 0271-2091
    Keywords: Incompressible Navier-Stokes ; Newton's method ; Conjugate gradient ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: An inexact Newton method is used to solve the steady, incompressible Navier-Stokes and energy equation. Finite volume differencing is employed on a staggered grid using the power law scheme of Patankar. Natural convection in an enclosed cavity is studied as the model problem. Two conjugate-gradient -like algorithms based upon the Lanczos biorthogonalization procedure are used to solve the linear systems arising on each Newton iteration. The first conjugate-gradient-like algorithm is the transpose-free quasi-minimal residual algorithm (TFQMR) and the second is the conjugate gradients squared algorithm (CGS). Incomplete lower-upper (ILU) factorization of the Jacobian matrix is used as a right preconditioner. The performance of the Newton- TFQMR algorithm is studied with regard to different choices for the TFQMR convergence criteria and the amount of fill-in allowed in the ILU factorization. Performance data are compared with results using the Newton-CGS algorithm and previous results using LINPACK banded Gaussian elimination (direct-Newton). The inexact Newton algorithms were found to be CPU competetive with the direct-Newton algorithm for the model problem considered. Among the inexact Newton algorithms, Newton-CGS outperformed Newton- TFQMR with regard to CPU time but was less robust because of the sometimes erratic CGS convergence behaviour.
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  • 54
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    International Journal for Numerical Methods in Fluids 19 (1994) 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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  • 55
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    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 105-123 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The convergence behavior of free energy calculations has been explored in more detail than in any previously reported work, using a model system of two neon atoms in a periodic box of water. We find that for thermodynamic integration-type free energy calculations as much as a nanosecond or more molecular dynamics sampling is required to obtain a fully converged value for a single λ point of the integrand. The concept of “free energy derivatives” with respect to the individual parameters of the force field is introduced. This formalism allows the total convergence of the simulation to be deconvoluted into components. A determination of the statistical “sampling ratio” from these simulations indicates that for window-type free energy calculations carried out in a periodic waterbox of typical size at least 0.6 ps of sampling should be performed at each window (0.7 ps if constraint contributions to the free energy are being determined). General methods to estimate and reduce the error in thermodynamic integration and free energy perturbation calculations are discussed. We show that the difficulty in applying such methods is determining a reliable estimate of the correlation length from a short series of data. © 1994 by John Wiley & Sons, Inc.
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  • 56
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    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994) 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
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  • 57
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    Journal of Computational Chemistry 15 (1994), S. 684-703 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The inelastic neutron-scattering experiment of a small globular protein in powder form can present the density of states as a function of the frequency. This characterizes the internal dynamics of the protein, which (especially in the case of low-frequency internal dynamics, 〈 200 cm-1) is required for an improved understanding of protein function. The theoretical frequency distributions of the internal dynamics of a protein have only been calculated in vacuo using the normal mode analysis. Here we show that frequency distributions of the internal motions of a protein in different environments can be provided by changing the magnitude of external force fields acting on the protein. Our test case is bovine pancreatic trypsin inhibitor (BPTI), consisting of 58 amino acid residues. To mimic the effect of intermolecular contacts in powders, external force fields formed by surrounding water molecules are forced to act on the protein. The neutron-derived density of states of BPTI in powders is shown to be reproduced by the external force fields. In addition, the densities of states, shifted to low frequencies, are suggested to represent that of BPTI in solution. © 1994 by John Wiley & Sons, Inc.
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  • 58
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    Journal of Computational Chemistry 15 (1994), S. 704-718 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Molecular dynamics (MD) simulation and thermodynamic integration (TI) techniques have been used to study the relative free energies of the 8-methyl-N5-deazapterin and 8-methyl-pterin cations (N3 protonated) in aqueous solution. The MD simulations were performed at constant temperature and volume, and the mutations between the cations were carried out by changing the coupling parameter continuously and linearly with the MD simulation time (continuous coupling or slow growth method). The free energy changes have been calculated using both linear and nonlinear couplings of the potential energy functions. Free energy changes have also been computed using the perturbation method for comparison. After separation into electrostatic and van der Waals mutations, most (ca. 80%) of the total free energy change is found to be due to mutation of the electrostatic terms. The free energy change is found to be sensitive to the cutoff radii for interactions between solvent molecules, but rather insensitive to the cutoff radii for interactions between cation and solvent. The free energy changes have also been calculated using various cation and solvent models. Atomic charges for the cations were derived from the molecular electrostatic potential at the semiempirical AM1 and ab initio self-consistent field (SCF) (3-21G, 6-31G, 6-31G*, 6-311G**) levels using AM1 and 3-21G optimized geometries. The TIP3P and SPC models were adopted for the solvent. For the TIP3P solvent model, the order of the free energy change is 6-31G 〉 3-21G 〉 6-31G* ≈ 6-311G** 〉 AM1, where the difference between 6-31G and AM1 is approximately 1 kcal/mol. The free energies obtained using 3-21G optimized geometries are approximately 0.7 kcal/mol larger than those obtained using AM1 geometries for the cations. The free energy change computed using the TIP3P/6-311G* model is 0.3 kcal/mol larger than that obtained for the SPC/6-311G* model. © 1994 by John Wiley & Sons, Inc.
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  • 59
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    Journal of Computational Chemistry 15 (1994), S. 752-768 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A CFF931 all-atom force field for aromatic polyesters based on ab initio calculations is reported. The force field parameters are derived by fitting to quantum mechanical data which include total energies, first and second derivatives of the total energies, and electrostatic potentials. The valence parameters and the ab initio electrostatic potential (ESP) derived charges are then scaled to correct the systematic errors originating from the truncation of the basis functions and the neglect of electron correlation in the HF/6-31G* calculations. Based on the force field, molecular mechanics calculations are performed for homologues of poly(p-hydroxybenzoic acid) (PHBA) and poly(ethylene terephthalate) (PET). The force field results are compared with available experimental data and the ab initio results. © 1994 by John Wiley & Sons, Inc.
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  • 60
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    Journal of Computational Chemistry 15 (1994), S. 782-790 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We have applied the FEM-MP2 method (an implementation of the p-version finite element technique within the framework of second-order Møller-Plesset perturbation theory, [J. Chem. Phys., 98, 5642 (1993), and references therein]) to calculate second-order correlation energies for the atoms Be, Ca, Sr, Ba, Yb, Cd, and Hg and thus to complete our studies on closed-shell elements. The FEM-MP2 method permits the use of virtual orbitals of very high angular momentum (lmax = 12) in combination with radial basis sets which are very close to completeness, in such a way that we are able to obtain results that could be the most accurate published so far and, in some cases, the only values available in the literature. We hope they may be useful as a reference for basis set saturation tests and for new methods to calculate correlation energies. © 1994 by John Wiley & Sons, Inc.
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  • 61
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    Journal of Computational Chemistry 15 (1994), S. 838-846 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A detailed comparison has been made of the performance of molecular dynamics and hybrid Monte Carlo simulation algorithms for calculating thermodynamic properties of 2D Lennard-Jonesium. The hybrid Monte Carlo simulation required an order of magnitude fewer steps than the molecular dynamics simulation to calculate reproducible values of the specific heat. The ergodicity of the two algorithms was compared via the use of intermediate scattering functions. For classical systems the intermediate scattering functions should be real; however, a simple analysis demonstrates that this function will have a significant imaginary component when ergodicity breaks down. For q vectors near the zone boundary, the scattering functions are real for both algorithms. However, for q vectors near the zone center (i.e., harmonic, weakly coupled modes), the scattering function calculated via molecular dynamics had a significantly larger imaginary component than that calculated using hybrid Monte Carlo. Therefore, the hybrid Monte Carlo algorithm is more ergodic and samples phase space more efficiently than molecular dynamics for simulations of 2D Lennard-Jonesium. © 1994 by John Wiley & Sons, Inc.
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  • 62
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    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Group theoretic methods are presented for the transformations of integrals and the evaluation of matrix elements encountered in multiconfigurational self-consistent field (MCSCF) and configuration interaction (CI) calculations. The method has the advantages of needing only to deal with a symmetry unique set of atomic orbitals (AO) integrals and transformation from unique atomic integrals to unique molecular integrals rather than with all of them. Hamiltonian matrix element is expressed by a linear combination of product terms of many-center unique integrals and geometric factors. The group symmetry localized orbitals as atomic and molecular orbitals are a key feature of this algorithm. The method provides an alternative to traditional method that requires a table of coupling coefficients for products of the irreducible representations of the molecular point group. Geometric factors effectively eliminate these coupling coefficients. The saving of time and space in integral computations and transformations is analyzed. © 1994 by John Wiley & Sons, Inc.
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  • 63
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    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The consistency of three density functional computational implementations (DMol, DGauss, and deMon) are compared with high-level Hartree-Fock and Møller-Plesset (MP) calculations for triazene (HN=NNH2) and formyl triazene (HN=NNHCOH). Proton affinities on all electronegative sites are investigated as well as the geometries of the neutral and protonated species. Density functional calculations employing the nonlocal gradient corrections show agreement with MP calculations for both proton affinities and geometries of neutral and protonated triazenes. Local spin density approximation DMol calculations using numerical basis sets must employ an extended basis to agree with other density functional codes using analytic Gaussian basis sets. The lowest energy conformation of triazene was found to be nonplanar; however, the degree of nonplanarity, as well as some bond lengths, is dependent on the basis set, electron correlation treatment, and methods used for the calculation. © 1994 by John Wiley & Sons, Inc.This article is a U.S. Government work and, as such, is in the public domain in the United States of America.
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  • 64
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    Journal of Computational Chemistry 15 (1994), S. 925-936 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The semiempirical (MNDO, AM1, and PM3) and ab initio predicted structure of disiloxane is studied with a series of basis sets and inclusion of electron correlation at MP2, MP3, MP4, CCD, CCSD, and CCSD(T) levels. The calculated molecular geometry and barrier to linearization of the Si—O—Si bond angle are compared with previous theoretical and experimental values. Our results show that the calculated barrier to linearization is very sensitive to the number of polarization functions in the basis set. We also investigate the coupling between the Si—O—Si bond angle and the Si—O bond length and calculate the Mulliken and electrostatic potential-derived charges. For comparison purposes we also calculate the molecular geometry, the barrier to linearization of the Si—O—Si bond angle, and the atomic charges in hexamethyldisiloxane. © 1994 by John Wiley & Sons, Inc.
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    Journal of Computational Chemistry 15 (1994), S. 963-980 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Principal component analysis applied to a set of dipeptides illustrates how changes in families of parameters act in concert to produce overall molecular structural changes. Principal component analysis is an eigenvalue-eigenvector analysis whereby the parametric sensitivity coefficient matrix is manipulated to produce weighted principal components, which reveal the variant and invariant directions in the parameter space. This analysis summarizes the sensitivity results by revealing interdependence among the parameter values with regard to their role in controlling the molecular structure. An analysis of the principal components reveals hidden relationships among the parameters. Thus, those parameters, which were thought to be of controlling significance with respect to the molecular structure, may, in fact, not be (or vice versa) due to cooperative parametric interactions; as a result, the parameters of significance in a sequence of dipeptides are identified. In general, for the dipeptides studied, there is mutual exclusion of dominant parameters between the sets of invariant and variant eigenvectors. © 1994 by John Wiley & Sons, Inc.
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    Journal of Computational Chemistry 15 (1994), S. 346-350 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The equilibrium geometries, excitation energies, force constants, and vibrational frequencies of the low-lying electronic states X2B1, 2A1, 2B2, and 2A2 of the PF2 radical have been calculated at the MRSDCI level with a double zeta plus polarization basis set. Our calculated geometry, force constants, and vibrational frequencies for the X2B1 state are in good agreement with experimental data. The electronic transition moments, oscillator strengths for the 2A1 → X2B1 and 2A2 → X2B1 transitions, and radiative lifetimes for the 2A1 and 2A2 states are calculated based on the MRSDCI wave functions. © 1994 by John Wiley & Sons, Inc.
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  • 67
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    Journal of Computational Chemistry 15 (1994) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
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  • 68
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    Journal of Computational Chemistry 15 (1994), S. 385-394 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The molecular geometry of 1-fluorosilatrane was optimized fully by restricted Hartree-Fock (HF) calculations using the 3-21G, 3-21G(d) and 6-31G(d) basis sets, with the aim of locating the positions of the local minima on the energy hypersurface. The optimized geometries were compared with available experimental (X-ray and ED) and semiempirical data. The ab initio calculations using polarized basis sets are in good agreement with those of previously reported semiempirical calculations, giving a slightly longer equilibrium Si—N distance (∼ 256 pm) in the case of the endo minimum. However, the exo minimum predicted by the semiempirical methods is not supported. There was no experimental evidence for the existence of this exo minimum, and the present ab initio calculations suggest that it is highly unstable. There is considerable disagreement among the experimental results in the C—N and C—C bond lengths in various silatranes, their differences being as large as 13 pm. The present calculations predict that these differences may appear because the silatrane skeleton is flexible with low-energy, large-amplitude internal motions which introduce considerable uncertainties into the position of ring carbon atoms. © 1994 by John Wiley & Sons, Inc.
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  • 69
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    Journal of Computational Chemistry 15 (1994), S. 424-432 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Systematic MRD-CI calculations using the AM1 Hamiltonian have been carried out for two polyenes and eight aromatic hydrocarbons ranging from benzene to ovalene (C32H14). Twenty singlet-singlet excitation energies in these compounds were calculated and compared with experimental data and ab initio STO-3G results. On an absolute scale, the AM1/MRD-CI approach underestimates the excitation energies to states with dominant covalent character by an average of 1.1 eV, whereas the errors for ionic states are between -1.0 and 1.0 eV. The STO-3G calculated data are much too high by ≈ 1 eV and ≈ 5 eV, respectively. The inclusion of σπ-correlation effects through second-order Epstein-Nesbet perturbation theory combined with the use of localized orbitals leads to a significant improvement of the ab initio calculated state energies. In an analogous AM1 treatment, negligible corrections for the σπ correlations are found, which is attributed to the implicit account in the parameters and approximation of the semiempirical Hamiltonian. The possible error sources of the calculational methods are discussed. © 1994 by John Wiley & Sons, Inc.
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    Journal of Computational Chemistry 15 (1994), S. 455-465 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A molecular mechanics force field for studying some beta-lactams was developed from ab initio and experimental data. The optimized parameters allowed accurate calculation of the geometries of both the compounds on which the parametrization was based and others on which the validity of the predictions was checked. © 1994 by John Wiley & Sons, Inc.
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    Journal of Computational Chemistry 15 (1994) 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
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  • 72
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    Journal of Computational Chemistry 15 (1994), S. 524-531 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Starting from the bond polarization theory (BPT), a new semiempirical method for the calculation of net atomic charges is developed. The bond polarization theory establishes a linear dependence of atomic charges from the bond polarization energy. This energy is calculated from the hybrid orbitals forming a bond and the point charges within the neighborhood. Empirical parameters are introduced for the polarity of an unpolarized bond and for the change of the atomic charge with σ- and π-bond polarization. Because these parameters are linear, they can be calibrated directly using net atomic charges from ab initio calculations. This procedure was performed using the charges from STO3G calculations on a set of 18 amino acids. Using the two parameters for CH, OH, σ-CO, and NH bonds and the three parameters for CC, CO, and CN bonds, the 350 ab initio charges can be reproduced with high accuracy by solving sets of linear equations for the charges. The calculation of charges for large molecular systems including all inter- and intramolecular mutual polarizations requires only a few seconds (up to 100 atoms) or minutes (700 atoms) on a PC. This procedure is well suited for the application in molecular mechanics or molecular dynamics programs to overcome the limitations of most force fields used up to now. One of the weakest points in these programs is the use of fixed or topological charges to define the electrostatic potential. As an application of the new method, we calculated the interaction energy of an ion with valinomycin. This ring molecule forms octahedral oxygen cages around ions like potassium and acts thereby as selective ion carrier. To accomplish this function, valinomycin has to strip off the hydratization spheres of the ions, and therefore its preference for certain types of ions could be deduced from the interaction energies. © 1994 by John Wiley & Sons, Inc.
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    Journal of Computational Chemistry 15 (1994), S. 571-571 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
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  • 74
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    Journal of Computational Chemistry 15 (1994), S. 633-643 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A procedure is developed and applied to characterize the global shape of the hydrogen-bonded networks formed in solvent and solute-solvent clusters. The methodology combines elements of geometry and topology of molecular chains, and it provides a description of the compactness and complexity of the entanglements formed by the network of hydrogen bonds between solute and solvent molecules. This approach complements others in the literature, where the hydrogen bonding is described in terms of the spatial distribution of bonds, their energetics and lifetimes, or the length hydrogen-bonded walks in space. The results of the present technique do not depend too strongly on the details of the molecular geometry. Therefore, one can assess the extent to which large-scale architecture is modified by rearrangements in the nuclear configuration, information which is important in molecular dynamics when estimating the persistence of essential structural features along dynamic trajectories. In this article we discuss the methodology and illustrate its application to the study of water clusters and solvated clusters of acetic acid. Expected qualitative features in the change of shape descriptors in actual reorganizations of hydrogen-bonding patterns are discussed briefly. © 1994 by John Wiley & Sons, Inc.
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    Journal of Computational Chemistry 15 (1994), S. 1217-1227 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We report on an implementation of quantum mechanical density functional calculations carried out in a dielectric medium. The dielectric medium is introduced by integrating the solution of the Poisson-Boltzmann equations into the density functional calculation. The calculations are carried out for a simple amide in vacuum, in the field of an ion, and in the ion field in several dielectric environments. The environment was constructed to include a low dielectric interior embedded in a high dielectric continuum of dielectric 80 (corresponding to aqueous solution). The energies and electron densities of formamide in the ion field were calculated at various configurations in this system, including at the low dielectric-high dielectric interface. The systems were designed to simulate situations which are similar to those that occur in proteins (i.e., the protein constitutes the low dielectric medium surrounded by aqueous solution). The system mimics situations in which charges in such proteins located in various regions interact with other parts of the protein and with ligands which mainly bind to the surface. © 1994 by John Wiley & Sons, Inc.
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    Journal of Computational Chemistry 15 (1994), S. 1266-1277 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: MECHEM is a computer aid for elucidation of reaction pathways that was developed over the last 5 years. The program searches systematically and comprehensively for the simplest multistep reaction pathways (or mechanisms) that are consistent with the experimental constraints formulated by the experimentalist, any ad hoc assumptions, and the program's internal theory. Previous articles have reported the basic pathway-generation algorithm and another algorithm that tests the structural soundness of individual steps. This article introduces an algorithm to solve another basic problem: Given a multistep pathway containing a mixture of molecular structures and formulas, assign possible structures to the formulas while obeying (and exploiting) the constraint imposed by the pathway steps. With this new algorithm, MECHEM is now approaching competence as an interactive tool for elucidating some catalytic reaction pathways, which is the current chemical focus. © 1994 by John Wiley & Sons, Inc.
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    International Journal for Numerical Methods in Fluids 18 (1994), S. 361-383 
    ISSN: 0271-2091
    Keywords: Boundary-fitted co-ordinates ; Stratified flow ; Hydrostatic pressure ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: In stratified three-dimensional models the use of a boundary-fitted vertical co-ordinate is known to produce errors in the horizontal pressure gradient calculation near steep topography. The error is due to the splitting of the horizontal pressure gradient term in each of the momentum equations into two parts and the subsequent incomplete cancellation of the truncation errors of those parts. In order to minimize these pressure gradient errors, a fourth-order-accurate pressure gradient calculation has been implemented and installed in SPEM, a three-dimensional primitive equation ocean model. The stability and accuracy of the new scheme are compared with those of the original second-order-accurate model in a series of calculations of unforced flow in the vicinity of an isolated seamount. The new scheme is shown to have much smaller pressure gradient errors over a wide range of parameter space as well as a greater parametric domain of numerical stability.
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    International Journal for Numerical Methods in Fluids 18 (1994) 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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    International Journal for Numerical Methods in Fluids 18 (1994), S. 747-760 
    ISSN: 0271-2091
    Keywords: Computer-aided design ; Adaptive methods ; Panel methods ; Computational fluid dynamics ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The work outlined below presents simple but effective adaptive meshing algorithms for boundary integral methods modelling inviscid flows (panel method) using the IGES standard for describing geometry. By using certain IGES entities in describing the boundary, CAD-derived geometry may be used such that the geometric integrity of the boundary is maintained after an adaptive redistribution of the mesh. Three types of error estimators are tested and all are shown to produce a more accurate representation of the flow phenomena for the same number of panels as compared with a uniform mesh distribution.
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    International Journal for Numerical Methods in Fluids 19 (1994), S. 269-270 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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    International Journal for Numerical Methods in Fluids 19 (1994), S. 275-294 
    ISSN: 0271-2091
    Keywords: Navier-Stokes ; Fully-coupled solution ; Iterative solvers ; Finite-element methods ; Parallel algorithm ; Block diagonal preconditioning ; CFD ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: This paper presents the parallelization aspects of a solution method for the fully coupled 3D compressible Navier-Stokes equations. The algorithmic thrust of the approach, embedded in a finite element code NS3D, is the linearization of the governing equations through Newton methods, followed by a fully coupled solution of velocities and pressure at each non-linear iteration by preconditioned conjugate gradient-like iterative algorithms. For the matrix assembly, as well as for the linear equation solver, efficient coarse-grain parallel schemes have been developed for shared memory machines, as well as for networks of workstations, with a moderate number of processors. The parallel iterative schemes, in particular, circumvent some of the difficulties associated with domain decomposition methods, such as geometry bookkeeping and the sometimes drastic convergence slow-down of partitioned non-linear problems.
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    International Journal for Numerical Methods in Fluids 19 (1994), S. 321-342 
    ISSN: 0271-2091
    Keywords: Navier-Stokes equations ; Free surface flow ; Finite difference ; Wave resistance ; Frictional resistance ; Adaptive mesh ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: We present here a numerical method for solving the free surface flow around a ship at forward speed in calm water. The fluid is assumed to be Newtonian and the Reynolds-averaged Navier-Stokes equations are solved by a finite difference method. Modelization of turbulence is achieved by the algebraic model proposed by Baldwin and Lomax. Fully non-linear free surface conditions are satisfied in the model and a method to avoid the incompatibility between free surface conditions and no-slip conditions at the waterline is proposed. Numerical results obtained for a Wigley hull are compared with experimental results.
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  • 83
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    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 19 (1994), S. 365-367 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
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  • 84
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    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994), S. 1185-1209 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Two approaches which employ the finite element method to solve for large-scale, coupled, incompressible flows through adjacent porous and open domains are developed and evaluated in a model for the spontaneous ignition of coal stockpiles. Both formulations employ the Navier-Stokes equations do describe flow in the open region; two different descriptions, Darcy's law and the Brinkman equation, are employed to model flows within the porous region. The formulation which uses Darcy's law employs the Beavers-Joseph slip condition and a novel implementation of the interfacial conditions. The other approach invokes the Brinkman equation: this considerably simplifies the implementation of matching conditions at the interface between the porous and open fluid domains, but also results in velocity boundary layers in the porous region adjacent to this interface which can be difficult to resolve numerically. A direct comparison of model results shows that the Darcy-slip formulation produces solutions which are more accurate and more economical to compute than those obtained using the Brinkman formulation.
    Additional Material: 11 Ill.
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  • 85
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    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 19 (1994), S. iii 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
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  • 86
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    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 19 (1994), S. 67-83 
    ISSN: 0271-2091
    Keywords: Mixed finite elements ; Navier-Stokes ; Conjugate gradients ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The linear system arising from a Lagrange-Galerkin mixed finite element approximation of the Navier-Stokes and continuity equations is symmetric indefinite and has the same block structure as a system arising from a mixed finite element discretization of a Stokes problem. This paper considers the iterative solution of such a system, comparing the performance of the one-level preconditioned conjugate residual method for indefinite matrices with that of a more traditional two-level pressure correction approach. Asymptotic estimates for the amount of work involved in each method are given together with the results of related numerical experiments.
    Additional Material: 6 Ill.
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  • 87
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    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 19 (1994), S. 493-512 
    ISSN: 0271-2091
    Keywords: Developing flow ; Eccentric annular ducts ; 3 + D Navier-Stokes solution ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A control-volume-based solution of the complete set of Navier-Stokes equations for the laminar, three-dimensional developing flow in straight, eccentric, cylindrical annular ducts is described. Numerical results for velocity and pressure development, pressure defect and entrance lengths are presented for a wide range of duct parameters, i.e. relative eccentricity ∊ and radius ratio γ. The present results match very well with earlier numerical solutions for the limiting cases of developing flow in concentric ducts and fully developed flow in eccentric ducts. Comparison with earlier approximate results for developing flow in eccentric ducts indicates that the approximate model predicts the velocity and pressure development with an error of about 10%. However, the development length predicted by the approximate model is grossly in error. The pressure defect and development length in eccentric ducts are very high compared with their counterparts in concentric ducts. The pressure defect, development length and maximum velocity increase with the radius ratio for eccentric ducts, while the reverse is true for concentric ducts. Also, the apparent friction factor decreases as the eccentricity increases.
    Additional Material: 15 Ill.
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  • 88
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    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 19 (1994), S. 551-554 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
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  • 89
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    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 19 (1994), S. 153-176 
    ISSN: 0271-2091
    Keywords: Free surface fluid flow ; Impact ; Viscous ; Incompressible ; Two-dimensional ; Finite difference simulation ; Marker and cell ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Deficiencies associated with the simulation of impacts of fluid free surfaces with solid boundaries by use of marker-and-cell methods are identified and addressed. New procedures are introduced that affect the movement of markers in cells adjacent to a solid boundary, the flags of the cells that comprise a solid boundary and the pressure boundary condition for a cell in which impact occurs. Combined with fundamental changes in the sequence of steps in the computational cycle, these new procedures allow the intentional treatment of impact. As a result, improved estimates are obtained of the pressure associated with the cells adjacent to a boundary along which impact occurs. Consequently, more appropriate adjustments are made of the tentative internal velocities associated with such cells. In addition, a special procedure is presented for the adjustment of the tentative internal velocity between two surface cells. Finally, a new cell type termed a corner cell is defined and a procedure for its treatment is presented. Numerical examples are included to illustrate the previous deficiencies associated with the simulation of impact as well as the effectiveness of the new methods presented in this paper. Validation of the new methods is achieved by comparison with experimental results for spillage over a containment dike.
    Additional Material: 15 Ill.
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  • 90
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    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994), S. 415-432 
    ISSN: 0271-2091
    Keywords: Aerodynamics ; Aerodynamic design ; Inverse problems ; Body shaping ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The axial singularity inverse method for designing bodies of revolution has been improved by using higher-order doublet elements. The performance of the method for various element orders and other solution parameters is presented in detail. The results indicate that the method is generally more robust, less sensitive to insets and has a better-conditioned coefficient matrix compared with the source method of the same order. The condition number of the matrix is shown to increase with the thickness of the body, the order of the method, the number of elements and the degree of stretching of the node distribution. In general, good performance is attained for most bodies even with ƒr as low as 2 by using 10-12 second-order doublet elements with insets greater than 0.02L from rounded ends. Increasing the insets to 0.06L appears to improve the accuracy of the method for most bodies but slows its convergence.
    Additional Material: 9 Ill.
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  • 91
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    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994), S. 437-447 
    ISSN: 0271-2091
    Keywords: Multi-element aerofoils ; Separated flow ; Fast Fourier transform ; Conformal mapping ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A method is presented to calculate the low-speed incompressible separated flow around multi-element aerofoils. The geometries of multi-element aerofoils in the physical plane are completely arbitrary and are transformed into multiple circles in the computational plane by a conformal mapping technique. Jacob's model, which distributes sources on the separated surfaces of multi-element aerofoils to simulate the effects of separation, is adopted here. The position of the separated point and the pressure on the surfaces of multi-element aerofoils are calculated by iteratively coupling the potential flow and boundary layer. The effects of the boundary layer are simulated by modification of the boundary condition. All iterative procedures converge rapidly as a result of using the fast Fourier transform (FFT) technique.
    Additional Material: 6 Ill.
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  • 92
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    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 19 (1994), S. 343-361 
    ISSN: 0271-2091
    Keywords: Boundary element method ; Vorticity-velocity formulation ; Steady incompressible laminar fluid flow ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: This paper deals with the numerical simulation of fluid dynamics using the boundary-domain integral technique (BEM). The steady 2D diffusion-convection equations are discussed and applied to solve the plane Navier-Stokes equations. A vorticity-velocity formulation has been used. The numerical scheme was tested on the well-known ‘driven cavity’ problem. Results for Re = 1000 and 10,000 are compared with benchmark solutions. There are also results for Re = 15,000 but they have only qualitative value. The purpose was to show the stability and robustness of the method even when the grid is relatively coarse.
    Additional Material: 9 Ill.
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  • 93
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    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 19 (1994) 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
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  • 94
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    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 19 (1994), S. 377-393 
    ISSN: 0271-2091
    Keywords: Turbulence ; Numerical simulation ; Wake ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A numerical simulation of a plane turbulent wake at a very low Reynolds number has been performed using finite volume methods. The wake was produced by allowing two turbulent boundary layers, simulated separately in advance, to interact downstream of the trailing edge of a thin flat plate. A number of innovative numerical techniques were required in the simulation, such as the provision of fully turbulent time-dependent inflow data from a separate simulation, advective outflow boundary conditions and the approximate representation of an internal solid surface by a method which is computationally efficient. The resulting simulation successfully reproduced many of the statistical properties of the turbulent near-wake flow at low Reynolds number.
    Additional Material: 7 Ill.
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  • 95
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    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 19 (1994), S. 463-477 
    ISSN: 0271-2091
    Keywords: Water gate of dam ; Gradient method ; Optimal control ; Finite element method ; Hydraulic model ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: An extension of the authors' previous methods is presented for the optimal control of flood propagation via a dam gate, based on a combination of the finite element and gradient methods. It is assumed in previous papers that the control duration is the same as the duration of the flood. However, the duration of the control does not necessarily coincide with that of the flood flow. To overcome this difficulty, the gradient method is applied to solve the free terminal time-fixed terminal condition problem. It is shown that the water elevation can be controlled exactly the same as with the previously presented method. It is also shown that the computation can be terminated at a far shorter time than the terminal time of the flood.
    Additional Material: 7 Ill.
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  • 96
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    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 19 (1994), S. 479-491 
    ISSN: 0271-2091
    Keywords: Cranked wings ; Strake ; Separation ; Free vortex ; Iteration ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Numerical models based on the vortex lattice concept using free vortex lines have been developed for the calculation of separated flow about cranked wings. Various separated flow models are developed assuming the flow to be separated along the leading edges of (i) the inner wing, (ii) the entire wing and (iii) the inner wing and the outboard part of the outer wing. To illustrate the effects of separation, attached flow solutions are also obtained. Results are compared with available experimental results. Agreement with separated flow solutions is usually good except at very high incidence.
    Additional Material: 9 Ill.
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  • 97
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    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 19 (1994), S. 549-550 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
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  • 98
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    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 19 (1994), S. iii 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
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  • 99
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    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 19 (1994), S. 641-642 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
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  • 100
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    Electronic Resource
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 18 (1994) 
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
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