Summation methods of Coulomb interactions in computer simulations of a system with one-dimensional periodic boundary conditions

被引：5

作者：

Bródka, A ^{[1
]}

机构：

[1] Silesian Univ, Inst Phys, PL-40007 Katowice, Poland

来源：

MOLECULAR PHYSICS | 2003年 / 101卷 / 21期

关键词：

D O I：

10.1080/00268970310001626441

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：

The Ewald-type method, its modified version and the Lekner-type method for summing Coulomb interactions in a system periodic along one direction are presented and compared. Advantages and disadvantages of these methods are discussed, and the methods are tested in molecular dynamics simulations of acetone molecules confined to cylindrical silica pores.

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收藏

页码：3177 / 3184

页数：8

相关论文

共 37 条

[1]

Abramowitz M., 1965, HDB MATH FUNCTIONS

[2]

Allen M. P., 1989, COMPUTER SIMULATION

[3] A novel method for calculating electrostatic interactions in 2D periodic slab geometries [J].

Arnold, A ;

Holm, C .

CHEMICAL PHYSICS LETTERS, 2002, 354 (3-4) :324-330

[4] Dynamics of liquid acetone: Computer simulation [J].

Brodka, A ;

Zerda, TW .

JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (16) :6313-6318

[5] Properties of liquid acetone in silica pores: Molecular dynamics simulation [J].

Brodka, A ;

Zerda, TW .

JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (16) :6319-6326

[6] Ewald type summation method for electrostatic interactions in computer simulations of a three-dimensional system periodic in one direction [J].

Bródka, A .

CHEMICAL PHYSICS LETTERS, 2002, 363 (5-6) :604-609

[7] Electrostatic interactions in computer simulations of a three-dimensional system periodic in two directions:: Ewald-type summation [J].

Bródka, A ;

Grzybowski, A .

JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (18) :8208-8211

[8] A COMPARISON OF CONSTANT ENERGY, CONSTANT TEMPERATURE AND CONSTANT PRESSURE ENSEMBLES IN MOLECULAR-DYNAMICS SIMULATIONS OF ATOMIC LIQUIDS [J].

BROWN, D ;

CLARKE, JHR .

MOLECULAR PHYSICS, 1984, 51 (05) :1243-1252

[9] Summation of electrostatic interactions in quasi-two-dimensional simulations [J].

Clark, AT ;

Madden, TJ ;

Warren, PB .

MOLECULAR PHYSICS, 1996, 87 (05) :1063-1069

[10] 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

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