STRUCTURE MODELING OF FLUID CARBON-DIOXIDE USING AB-INITIO MONTE-CARLO-SIMULATION

被引：5

作者：

BERTAGNOLLI, H ^{[1
]}

GLANIA, C ^{[1
]}

ZWEIER, H ^{[1
]}

DAVID, A ^{[1
]}

机构：

[1] UNIV WURZBURG,INST PHYS CHEM,MARCUSSTR 9-11,D-97070 WURZBURG,GERMANY

来源：

BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 1993年 / 97卷 / 09期

关键词：

COMPUTER EXPERIMENTS; LIQUIDS; MONTE-CARLO-SIMULATION; AB-INITIO MONTE-CARLO SIMULATION;

D O I：

10.1002/bbpc.19930970911

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：

Ab initio Monte Carlo simulations of fluid carbon dioxide are reported. The technique, which does not require intermolecular potential as input, was used to investigate the effects of density variation on the short range order. Experimental data could be reproduced to perfection; the resulting atom-atom pair correlation functions and angular distribution functions revealed no preferred conformation at lower densities, whereas parallel conformations were more likely at higher densities.

引用

页码：1130 / 1135

页数：6

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