COMPUTER-SIMULATION OF LIQUID METHANOL .2. SYSTEM SIZE EFFECTS

被引：21

作者：

CASULLERAS, J

GUARDIA, E

机构：

[1] Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, 08028 Barcelona

来源：

MOLECULAR SIMULATION | 1992年 / 8卷 / 3-5期

关键词：

MOLECULAR DYNAMICS; METHANOL; SYSTEM SIZE EFFECTS; DIELECTRIC CONSTANT; DIELECTRIC RELAXATION TIME;

D O I：

10.1080/08927029208022482

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 series of molecular dynamics simulations of liquid methanol has been carried out on a supernode transputer array. Four system sizes from 125 to 512 molecules have been considered, in order to study the effect of system size on the calculated structural, orientational and dynamic properties. The dielectric constant and the dielectric relaxation time are compared with experimental data. © 1992, Taylor & Francis Group, LLC. All rights reserved.

引用

页码：273 / 283

页数：11

共 21 条

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