Thermodynamics and transport properties ofn-butane computed by molecular dynamics using a rigid interaction model
- 1 June 1993
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review E
- Vol. 47 (6) , 3956-3961
- https://doi.org/10.1103/physreve.47.3956
Abstract
With a simple rigid four-center interaction model we computed the thermodynamics and transport properties of liquid n-butane by equilibrium molecular dynamics. Unlike previous works, which investigated only one state near the boiling point with semiflexible models, this work considers six states ranging from the boiling point to the triple point. In contrast to the studies based on semiflexible potential models, our calculations give good agreement with experiment for states near the boiling-point state. Reasonable agreement with experiment was achieved for the pressure and the shear viscosity at denser states near the triple point. The equilibrium time-correlation functions were computed for different shapes of the model molecules. Their time dependence leads to interesting conclusions concerning the anisotropic behavior of the molecules in the liquid state. Unlike the correlation functions, the transport coefficients were found to be nearly independent of the molecule shape. This explains partially why our rigid potential model is successful.Keywords
This publication has 13 references indexed in Scilit:
- Computation of transport coefficients of liquid benzene and cyclohexane using rigid multicenter pair interaction modelsThe Journal of Chemical Physics, 1992
- Thermal transport coefficients of liquid benzene by computer calculationsPhysical Review A, 1991
- Transport Coefficients of Liquid Benzene by Molecular Dynamics CalculationsBerichte der Bunsengesellschaft für physikalische Chemie, 1991
- Comment on: Rheology of n-alkanes by nonequilibrium molecular dynamicsThe Journal of Chemical Physics, 1991
- Behavior of collective time correlation functions in liquids composed of polyatomic moleculesThe Journal of Chemical Physics, 1991
- The shear viscosity of n-butane by equilibrium and non-equilibrium molecular dynamicsMolecular Physics, 1987
- Rheology of n-alkanes by nonequilibrium molecular dynamicsThe Journal of Chemical Physics, 1987
- Liquid CH4, liquid CF4and the partially miscible liquid mixture CH4/CF4Molecular Physics, 1986
- Atomic versus molecular description of transport properties in polyatomic fluids: n-butane as an illustrationChemical Physics Letters, 1983
- Molecular dynamics of liquid n-butane near its boiling pointChemical Physics Letters, 1975