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  • 1
    Electronic Resource
    Electronic Resource
    The contribution of internal degrees of freedom to the non-Newtonian rheology of model polymer fluids (1991)
    Springer
    Rheologica acta 30 (1991), S. 33-43 
    Details
    ISSN: 1435-1528
    Keywords: non-Newtonian rheoloy ; kinetic theory ; FENE dumbbells ; non-equilibrium ; molecular dynamics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Abstract We report non-equilibrium molecular dynamics simulations of rigid and non-rigid dumbbell fluids to determine the contribution of internal degrees of freedom to strain-rate-dependent shear viscosity. The model adopted for non-rigid molecules is a modification of the finitely extensible nonlinear elastic (FENE) dumbbell commonly used in kinetic theories of polymer solutions. We consider model polymer melts — that is, fluids composed of rigid dumbbells and of FENE dumbbells. We report the steady-state stress tensor and the transient stress response to an applied Couerte strain field for several strain rates. We find that the rheological properties of the rigid and FENE dumbbells are qualitatively and quantitatively similar. (The only exception to this is the zero strain rate shear viscosity.) Except at high strain rates, the average conformation of the FENE dumbbells in a Couette strain field is found to be very similar to that of FENE dumbbells in the absence of strain. The theological properties of the two dumbbell fluids are compared to those of a corresponding fluid of spheres which is shown to be the most non-Newtonian of the three fluids considered.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00366792
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  • 2
    Electronic Resource
    Electronic Resource
    Solution of the Ornstein-Zernike equation for a soft-core Yukawa fluid. III. A restricted model for electrolytes and fused salts (1981)
    Springer
    Journal of statistical physics 24 (1981), S. 405-412 
    Details
    ISSN: 1572-9613
    Keywords: Ornstein-Zernike equation ; soft-core fluid ; Yukawa closure ; electrolyte ; fused salts
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract A model for dense electrolytes and fused salts is proposed which incorporates both the known long-range asymptotic form for the direct correlation function and a parametric form for the total correlation function appropriate to a soft-core interaction potential. A special case extending the MSA for the restricted primitive model for electrolytes is discussed in some detail.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01012812
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  • 3
    Electronic Resource
    Electronic Resource
    Solution of the Ornstein-Zernike equation for a soft-core Yukawa fluid (1979)
    Springer
    Journal of statistical physics 21 (1979), S. 659-667 
    Details
    ISSN: 1572-9613
    Keywords: Ornstein-Zernike equation ; Baxter's factorization ; softcore ; Yukawa closure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract A model for simple fluids is proposed in which the radial distribution function has a parametric form appropriate to a soft-core fluid for interparticle separationr ⩽ R, whereR is some range parameter. Forr 〉 R, the direct correlation function is assumed to be of Yukawa form. The Ornstein-Zernike equation is solved for this system, yielding the radial distribution and the total correlation function for the entire range of interparticle separation. Methods of relating the model fluid to a real fluid by assigning values to the parameters are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01107908
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  • 4
    Electronic Resource
    Electronic Resource
    A new method for the numerical solution of integral equation approximations (1990)
    Springer
    International journal of thermophysics 11 (1990), S. 97-107 
    Details
    ISSN: 1572-9567
    Keywords: critical phenomena ; integral equation approximations ; numerical methods ; Ornstein-Zernike equation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract A new numerical technique for solving the Ornstein-Zernike equation is described. It is particularly useful in solving the Ornstein-Zernike equation for approximations and pair potentials (such as the Percus-Yevick and mean spherical approximations for finite ranged potentials) which imply a finiteranged direct correlation function since for such approximations the numerical technique is essentially exact. The only approximation involved in such cases is the discretization of direct and total correlation functions over the finite range on which the direct correlation function is nonzero. Thus, the new method avoids truncation of the total correlation function and should permit the critical point and spinodal curve to be mapped out with greater accuracy than is permitted by existing methods. Preliminary explorations on the stability and accuracy of the method are described.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00503862
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  • 5
    Electronic Resource
    Electronic Resource
    Nonequilibrium molecular dynamics calculation of the shear viscosity of carbon dioxide (1989)
    Springer
    International journal of thermophysics 10 (1989), S. 929-940 
    Details
    ISSN: 1572-9567
    Keywords: carbon dioxide ; intermolecular potentials ; molecular dynamics ; supercritical fluids
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Nonequilibrium molecular dynamics calculations of the shear viscosity of supercritical carbon dioxide along the 313 K isotherm are reported. Three different intermolecular potential models of increasing complexity are considered: a spherically symmetric Lennard-Jones potential, a two-site Lennard-Jones potential, and a three-site potential which includes a quadrupole-quadrupole moment. Results for the three potentials are compared with experimental data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00503162
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  • 6
    Electronic Resource
    Electronic Resource
    Solution of the Percus-Yevick equation in the coexistence region of a simple fluid (1985)
    Springer
    International journal of thermophysics 6 (1985), S. 573-584 
    Details
    ISSN: 1572-9567
    Keywords: critical phenomena ; integral-equation theory ; Ornstein-Zernike equation ; Percus-Yevick theory
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract There has been much recent interest in the behavior of integral-equation theories for the distribution functions of a fluid near the critical point and in the two-phase region. For most systems, implementation of these theories necessitates numerical solution of the integral equations. However, for two examples, the adhesive hard sphere fluid in the Percus-Yevick approximation and the hard sphere plus Yukawa tail model in the mean spherical approximation, analytical solutions of the Ornstein-Zernike equation are available. In this work we consider the comparison of results obtained via numerical methods with the analytical solution of the Percus-Yevick equation for the adhesive hard sphere fluid. This complements a recent study by us of the mean spherical approximation for the hard sphere plus Yukawa tail fluid. This allows us to examine carefully how errors arise in the numerical solutions. We examine the accuracy of numerical calculations of the critical exponents as well as the interpretation of solutions obtained in the coexistence region. We discuss the implications of this work for applications to more realistic potentials where only numerical solutions are available.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00500330
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  • 7
    Electronic Resource
    Electronic Resource
    Lubricant characterization by molecular simulation (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 3260-3263 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690431215
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  • 8
    Electronic Resource
    Electronic Resource
    Process optimization via simulated annealing: Application to network design (1989)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 35 (1989), S. 725-736 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Simulated annealing is a multivariable optimization technique based on the Monte Carlo method used in statistical mechanical studies of condensed systems and follows by drawing an analogy between energy minimization in physical systems and costs minimization in design applications. In this paper, simulated annealing is introduced and reviewed. The utility of the method for optimization of chemical processes is illustrated by applying it to the design of pressure relief header networks and heat exchanger networks.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690350504
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