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  • 1
    Electronic Resource
    Electronic Resource
    CONNFFESSIT Approach for Solving a Two-Dimensional Viscoelastic Fluid Problem (1995)
    s.l. : American Chemical Society
    Macromolecules 28 (1995), S. 3261-3274 
    Details
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ma00113a031
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  • 2
    Electronic Resource
    Electronic Resource
    Conformational kinetics in liquid n-butane by transition path sampling (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 7285-7292 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A recent method for the study of transition states, transition path sampling, is applied to a classical problem of first order dynamics, the conformational transitions trans–gauche in pure liquid n-butane. Not only can the rate constant be calculated, but an ensemble of transition states can be extracted and analyzed as well. The results of the rate constant and the different distributions at the transition state are compared to those obtained from an equilibrium molecular dynamics simulation of the same system. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1405445
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  • 3
    Electronic Resource
    Electronic Resource
    Optimized atomic Lennard-Jones 6–12 parameters for simulating pVT properties of a realistic polymethylene melt (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 5761-5769 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: From the comparison of experimental low-pressure pVT data for a short alkane with the results of Monte Carlo simulations in the NpT ensemble of an atomistically detailed model of polymethylene (PM) with explicit hydrogens, we have obtained Lennard-Jones parameters that allow accurate prediction of pVT behavior for liquid long-chain alkanes at high pressure. The parameters were obtained from the Slater–Kirkwood formula and fitted to the experimental density of n-pentane at 0.1 MPa; they faithfully reproduce experimental data for chains up to C23H48 (n-tricosane) and pressures up to 100 MPa over a wide temperature interval. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469307
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  • 4
    Electronic Resource
    Electronic Resource
    Simulation of phase equilibria for chain molecules (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 2817-2819 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463022
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  • 5
    Electronic Resource
    Electronic Resource
    Simulation of polyethylene above and below the melting point (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 2395-2403 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Polyethylene at equilibrium is studied by computer simulation. Configuration space is sampled efficiently by a novel Monte Carlo simulation scheme developed for the study of long molecules at high densities. Simulations are carried out in an isobaric-isothermal statistical-mechanical ensemble which permits calculation of the density of the polymer matrix at specified conditions of pressure and temperature. A systematic study of the polymer at different temperatures indicates a phase transition; in agreement with experiment, at low temperatures, the polyethylene model studied here crystallizes spontaneously. At temperatures above the melting point, the simulated melt is described accurately by the model.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462037
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  • 6
    Electronic Resource
    Electronic Resource
    Estimation of the chemical potential of chain molecules by simulation (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 6157-6162 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A novel method is presented for the calculation of the chemical potential of molecules with articulated structure by molecular simulation. The method, based on a biased sampling of phase space, is applied here to systems of linear alkanes represented by methylene pseudoatoms connected by rigid bonds at fixed angles. The results of our biased-sampling scheme are compared to those of other available methods (when they can provide results) for calculation of the chemical potential of dense systems.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462658
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  • 7
    Electronic Resource
    Electronic Resource
    Stochastic dynamic approach to transport phenomena (1994)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 40 (1994), S. 1297-1311 
    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: A stochastic dynamic approach to the equations of change is introduced here, which first is applied to linear equations and is based on the formal analogy between certain forms of the equations of change and the Fokker-Planck equation. A stochastic differential equation associated with the Fokker-Planck equation can be derived from the latter and solved numerically, thus yielding the solution to the original equation of change. The proper treatment of boundary conditions is essential for the success of the method. We show that the method is able to handle the eight fundamental types of boundary conditions (Carslaw and Jaeger, 1959; Crank, 1975). In addition, the stochastic dynamic approach provides a deeper insight in the physical processes underlying transport phenomena than do traditional techniques.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690400804
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  • 8
    Electronic Resource
    Electronic Resource
    2-D time-dependent viscoelastic flow calculations using connffessit (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 877-892 
    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: Two-dimensional time-dependent calculations for a molecular model of finite extensibility in the journal-bearing geometry are presented. The flow is considered to be incompressible and isothermal. The momentum conservation equation is integrated using a time-marching procedure in which local ensembles of dumbbells act as stress calculators. The calculations are based on the Calculation of non-Newtonian flows: finite elements and stochastic simulation technique (CONNFFESSIT) and combine deterministic (finite elements) and stochastic techniques to advance the velocity and stress fields in time. The ability of CONNFFESSIT to treat models for which no closed-form constitutive equation can be derived is illustrated by performing calculations using FENE dumbbells. Significant differences in the stress field between the true FENE and the linearized FENE-P are found, especially during the inception period. Steady-state kinematics are, however, identical within error bars for both FENE and FENE-P and for the Newtonian fluid. The essential algorithm of 2-D CONNFFESSIT is detailed, as well as experience gathered from its parallel and vector versions.
    Additional Material: 15 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430404
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