MOLECULAR-DYNAMICS SIMULATION OF LIQUID PLASTIC PHASE-TRANSITION OF CYCLOHEXANE IN POROUS SILICA .2.

被引：20

作者：

BRODKA, A

ZERDA, TW

机构：

[1] Physics Department, Texas Christian University, Fort Worth

[2] Institute of Physics, Silesian University

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 97卷 / 08期

关键词：

D O I：

10.1063/1.463776

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 liquid-plastic phase transition of cyclohexane in small pores of sol-gel glass is studied by computer simulation. A cavity model is obtained by placing silica clusters at the corners of a cubic box. Two cavities of diameter of about 30 and 50 angstrom are considered. Cyclohexane is approximated by an assembly of six Lennard-Jones potentials. Translational and rotational motions of cyclohexane are studied in the temperature range from 190 to 333 K. Supercooling is observed and the freezing temperature is depressed in comparison to the bulk phase.

引用

页码：5676 / 5681

页数：6

共 17 条

[1]

Allen M.P, 1990, COMPUTER SIMULATION

[2] SUPERCOOLED LIQUIDS AND SOLIDS IN POROUS-GLASS [J].