Non-periodic boundary conditions for molecular simulations of condensed matter

被引：8

作者：

Attard, Phil ^{[1
]}

机构：

[1] Univ Sydney, Sch Chem F11, Sydney, NSW 2006, Australia

来源：

MOLECULAR PHYSICS | 2006年 / 104卷 / 12期

基金：

澳大利亚研究理事会;

关键词：

D O I：

10.1080/00268970600744768

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：

A formally exact effective boundary potential is defined that can be combined with hard-wall boundary conditions to allow computer simulations to be performed that mimic an infinite system. The effective potential accounts for the interactions that would be present across the boundary if the system were truly infinite. The exact many-body potential is approximated by one- and two-body potentials. The algorithm is implemented and tested for a Lennard-Jones fluid. The advantages of the present formulation over the widely used periodic boundary conditions are discussed.

引用

页码：1951 / 1960

页数：10

共 12 条

[1] COMPUTER-SIMULATION OF IONIC SYSTEMS - DISTORTING EFFECTS OF THE BOUNDARY-CONDITIONS [J].

ADAMS, DJ .

CHEMICAL PHYSICS LETTERS, 1979, 62 (02) :329-332

[2]

Allen M. P., 2017, Computer Simulation of Liquids, VSecond, DOI [10.1093/oso/9780198803195.001.0001, DOI 10.1093/OSO/9780198803195.001.0001]

[3] Statistical mechanical theory for the structure of steady state systems: Application to a Lennard-Jones fluid with applied temperature gradient [J].

Attard, P .

JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (15) :7076-7085

[4]

Attard P., 2002, THERMODYNAMICS STAT

[5] SIMULATION OF ELECTROSTATIC SYSTEMS IN PERIODIC BOUNDARY-CONDITIONS .1. LATTICE SUMS AND DIELECTRIC-CONSTANTS [J].

DELEEUW, SW ;

PERRAM, JW ;

SMITH, ER .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1980, 373 (1752) :27-56

[6] ELECTROSTATIC POTENTIALS AND FIELDS IN INFINITE POINT-CHARGE LATTICES [J].

HEYES, DM .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (03) :1924-1929

[7] SPECTROSCOPIC AND TRANSPORT-PROPERTIES OF WATER MODEL-CALCULATIONS AND THE INTERPRETATION OF EXPERIMENTAL RESULTS [J].

IMPEY, RW ;

MADDEN, PA ;

MCDONALD, IR .

MOLECULAR PHYSICS, 1982, 46 (03) :513-539

[8] PROPERTIES OF A PERIODIC FLUID [J].

MANDELL, MJ .

JOURNAL OF STATISTICAL PHYSICS, 1976, 15 (04) :299-305

[9] Curvature-dependent surface tension of a growing droplet [J].

Moody, MP ;

Attard, P .

PHYSICAL REVIEW LETTERS, 2003, 91 (05)

[10] Monte Carlo simulation methodology of the ghost interface theory for the planar surface tension [J].

Moody, MP ;

Attard, P .

JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (04) :1892-1904

← 1 2 →