ON THE SIMULATION OF VAPOR-LIQUID EQUILIBRIA FOR ALKANES

A Monte Carlo simulation study has been conducted to assess the ability of recently proposed force fields to predict orthobaric densities, second virial coefficients, and P-V-T data for short and long alkanes. A new, modified force field is proposed that provides good agreement with experimental phase equilibrium and second virial coefficient data over wide ranges of temperature and chain length.

[1]  Daniel J. A. Rosenthal,et al.  Correlation of the critical properties of alkanes and alkanols , 1990 .

[2]  J. Pablo,et al.  Structure of binary polymer blends: Multiple time step hybrid Monte Carlo simulations and self‐consistent integral‐equation theory , 1995 .

[3]  George H. Thomson,et al.  A new correlation for saturated densities of liquids and their mixtures , 1979 .

[4]  S. Toxvaerd,et al.  Self‐diffusion in n‐alkane fluid models , 1991 .

[5]  C. Tsonopoulos.  Critical constants of normal alkanes from methane to polyethylene , 1987 .

[6]  Berend Smit,et al.  Computer simulations of vapor-liquid phase equilibria of n-alkanes , 1995 .

[7]  D. J. Walsh,et al.  The pressure-volume-temperature properties of polyethylene, poly(dimethyl siloxane), poly(ethylene glycol) and poly(propylene glycol) as a function of molecular weight , 1992 .

[8]  Amyn S. Teja,et al.  The critical temperatures and densities of the n-alkanes from pentane to octadecane , 1990 .

[9]  R. L. Rowley,et al.  Predicting the viscosity of alkanes using nonequilibrium molecular dynamics: Evaluation of intermolecular potential models , 1997 .

[10]  A. Panagiotopoulos.  Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble , 1987 .

[11]  J. Ilja Siepmann,et al.  Predicting multicomponent phase equilibria and free energies of transfer for alkanes by molecular simulation , 1997 .

[12]  Calvin F. Spencer,et al.  Improved equation for prediction of saturated liquid density , 1972 .

[13]  J. Pablo,et al.  Rheological, thermodynamic, and structural studies of linear and branched alkanes under shear , 1997 .

[14]  William L. Jorgensen,et al.  Optimized intermolecular potential functions for liquid hydrocarbons , 1984 .

[15]  Juan J. de Pablo,et al.  Expanded grand canonical and Gibbs ensemble Monte Carlo simulation of polymers , 1996 .

[16]  Berend Smit,et al.  Direct simulation of phase equilibria of chain molecules. , 1992 .

[17]  S. Toxvaerd.  Equation of state of alkanes II , 1997 .

[18]  I. Szleifer,et al.  Second virial coefficients of chain molecules: A Monte Carlo study , 1994 .

[19]  J. Ilja Siepmann,et al.  Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes , 1998 .

[20]  Juan J. de Pablo,et al.  Simulation of phase equilibria for chain molecules , 1992 .

[21]  Juan J. de Pablo,et al.  Monte Carlo simulation of the chemical potential of polymers in an expanded ensemble , 1995 .

[22]  M. Klein,et al.  Decane under shear: A molecular dynamics study using reversible NVT‐SLLOD and NPT‐SLLOD algorithms , 1995 .

[23]  G. Grest,et al.  Viscosity calculations of n-alkanes by equilibrium molecular dynamics , 1997 .

[24]  H. D. Cochran,et al.  Multiple time step nonequilibrium molecular dynamics simulation of the rheological properties of liquid n-decane , 1996 .