Long range corrections in inhomogeneous simulations

被引:149
作者
Janecek, J [1 ]
机构
[1] Tech Univ Munich, Dept Phys, D-85748 Garching, Germany
关键词
D O I
10.1021/jp056344z
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
An improved method for the treatment of the long range corrections in molecular simulations of inhomogeneous systems with planar interfaces is presented. To evaluate the quality of this approach, Monte Carlo simulations of the Lennard-Jones fluid are performed in the temperature range T* is an element of < 0.7, 1.25 >. The attention is focused especially on the values of the surface tension, which represents a property significantly sensitive to the truncation of the intermolecular interactions. When the presented approach is employed, the values of coexisting densities and surface tensions obtained with the cutoff distance R-c = 2.5 sigma are within experimental errors identical with those obtained for cutoff distance R-c = 5.5 sigma.
引用
收藏
页码:6264 / 6269
页数:6
相关论文
共 19 条
[1]   MOLECULAR-DYNAMICS SIMULATION OF THE ORTHOBARIC DENSITIES AND SURFACE-TENSION OF WATER [J].
ALEJANDRE, J ;
TILDESLEY, DJ ;
CHAPELA, GA .
JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (11) :4574-4583
[2]   TAIL CORRECTIONS TO THE SURFACE-TENSION OF A LENNARD-JONES LIQUID-VAPOR INTERFACE [J].
BLOKHUIS, EM ;
BEDEAUX, D ;
HOLCOMB, CD ;
ZOLLWEG, JA .
MOLECULAR PHYSICS, 1995, 85 (03) :665-669
[3]  
Frenkel D., 1996, UNDERSTANDING MOL SI
[4]   On the long-range corrections to computer simulation results for the Lennard-Jones vapor-liquid interface [J].
Guo, MX ;
Peng, DY ;
Lu, BCY .
FLUID PHASE EQUILIBRIA, 1997, 130 (1-2) :19-30
[5]   Long range corrections to thermodynamic properties of inhomogeneous systems with planar interfaces [J].
Guo, MX ;
Lu, BCY .
JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (09) :3688-3695
[6]   AN EWALD SUMMATION METHOD FOR PLANAR SURFACES AND INTERFACES [J].
HAUTMAN, J ;
KLEIN, ML .
MOLECULAR PHYSICS, 1992, 75 (02) :379-395
[7]   A CRITICAL-STUDY OF THE SIMULATION OF THE LIQUID VAPOR INTERFACE OF A LENNARD-JONES FLUID [J].
HOLCOMB, CD ;
CLANCY, P ;
ZOLLWEG, JA .
MOLECULAR PHYSICS, 1993, 78 (02) :437-459
[8]   SURFACE-STRUCTURE AND SURFACE-TENSION - PERTURBATION-THEORY AND MONTE-CARLO CALCULATION [J].
LEE, JK ;
BARKER, JA ;
POUND, GM .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (05) :1976-1980
[9]   PHASE SEPARATION OF LENNARD-JONES SYSTEMS - FILM IN EQUILIBRIUM WITH VAPOR [J].
LIU, KS .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (11) :4226-4230
[10]   Simulation of phase equilibria and interfacial properties of binary mixtures on the liquid-vapour interface using lattice sums [J].
López-Lemus, J ;
Alejandre, J .
MOLECULAR PHYSICS, 2003, 101 (06) :743-751