Computer modeling of the liquid–vapor interface of an associating Lennard-Jones fluid

Monte Carlo and molecular dynamics methods have been used to investigate the influence of chemical association on the structure and thermodynamic properties of the liquid–vapor interface of dimerizing Lennard-Jones fluids. The molecular dynamics simulations have been carried out to obtain the surface tension for the so-called pseudo-mixture model of an associating fluid. The simulation data are also compared with the results of theoretical calculations, based on a density functional approach.

[1]  Ari Laaksonen,et al.  The effect of potential truncation on the gas-liquid surface tension of planar interfaces and droplets , 2001 .

[2]  D. Henderson.  Fundamentals of Inhomogeneous Fluids , 1992 .

[3]  S. Neyertz,et al.  A GENERAL PRESSURE TENSOR CALCULATION FOR MOLECULAR DYNAMICS SIMULATIONS , 1995 .

[4]  G. T. Evans,et al.  Interface profiles in a dimerizing system , 2001 .

[5]  G. Jackson,et al.  The gas, liquid, and solid phases of dimerizing hard spheres and hard‐sphere dumbbells , 1995 .

[6]  G. Jackson,et al.  An examination of the vapour-liquid interface of associating fluids using a SAFT-DFT approach , 2001 .

[7]  K. E. Starling,et al.  Equation of State for Nonattracting Rigid Spheres , 1969 .

[8]  Dick Bedeaux,et al.  Tail corrections to the surface tension of a Lennard-Jones liquid-vapour interface , 1995 .

[9]  J. Pablo,et al.  Bond‐bias simulation of phase equilibria for strongly associating fluids , 1994 .

[10]  Johann Fischer,et al.  Molecular dynamics simulation of the liquid–vapor interface: The Lennard-Jones fluid , 1997 .

[11]  A. Patrykiejew,et al.  Evaluation of liquid–vapor density profiles for associating fluids in pores from density-functional theory , 2000 .

[12]  M. Wertheim,et al.  Correlations in the liquid–vapor interface , 1976 .

[13]  R. Zagórski,et al.  Evaluation of liquid-vapour density profiles of associating fluids: A density-functional approach , 1999 .

[14]  K. Gubbins,et al.  The liquid structure and thermodynamic properties of Lennard-Jones spheres with association sites , 1993 .

[15]  John S. Rowlinson,et al.  Molecular Theory of Capillarity , 1983 .

[16]  H. C. Andersen,et al.  Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids , 1971 .

[17]  P. Tarazona,et al.  Free-energy density functional for hard spheres. , 1985, Physical review. A, General physics.

[18]  Walter G Chapman.  Prediction of the thermodynamic properties of associating Lennard‐Jones fluids: Theory and simulation , 1990 .

[19]  G. Ciccotti,et al.  Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes , 1977 .

[20]  Jeffrey J. Potoff,et al.  Surface tension of the three-dimensional Lennard-Jones fluid from histogram-reweighting Monte Carlo simulations , 2000 .

[21]  J. Alejandre,et al.  Computer simulations of liquid/vapor interface in Lennard-Jones fluids: Some questions and answers , 1999 .

[22]  Sokolowski,et al.  Capillary Condensation of Associating Fluids in Slit-Like Pores: A Density Functional Theory. , 1999, Journal of colloid and interface science.

[23]  S. Sokołowski,et al.  Phase coexistence and interface structure of a Lennard-Jones fluid in porous media. Application of Born–Green–Yvon equation , 1998 .

[24]  D. Henderson,et al.  THE STRUCTURE OF ASSOCIATING FLUIDS RESTRICTED BY PERMEABLE WALLS : A DENSITY FUNCTIONAL APPROACH , 1998 .

[25]  J. Winkelmann,et al.  Application of density functional perturbation theory to pure fluid liquid–vapor interfaces , 2000 .

[26]  S. Enders,et al.  Calculation of surface properties of pure fluids using density gradient theory and SAFT-EOS , 2000 .

[27]  Walter G Chapman,et al.  Associating fluids with four bonding sites against a hard wall: density functional theory , 1997 .

[28]  J. Alejandre,et al.  Surface tension at the vapor/liquid interface in an attractive hard-core Yukawa fluid , 2001 .