Structure and dynamics of liquid ethanol

被引：193

作者：

Saiz, L

Padro, JA

Guardia, E

机构：

[1] UNIV BARCELONA,DEPT FIS FONAMENTAL,E-08028 BARCELONA,SPAIN

[2] UNIV POLITECN CATALUNYA,DEPT FIS ENGN NUCL,E-08034 BARCELONA,SPAIN

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 1997年 / 101卷 / 01期

关键词：

D O I：

10.1021/jp961786j

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：

Molecular dynamics simulations of liquid ethanol at four thermodynamic states ranging from T = 173 K to T = 348 K were carried out using the transferable OPLS potential model of Jorgensen (J. Phys. Chern. 1986, 90, 1276). Both static and dynamic properties are analyzed. The resulting properties show an overall agreement with available experimental data. Special attention is paid to the hydrogen bonds and to their influence on the molecular behavior. Results for liquid ethanol art compared with those for methanol in earlier computer simulation studies.

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页码：78 / 86

页数：9

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