Properties of coexisting fluid phases of a binary system methanol-ethane by computer simulation

被引：13

作者：

Gotlib, IY

Piotrovskaya, EM

deLeeuw, SW

机构：

[1] ST PETERSBURG STATE UNIV,DEPT CHEM,ST PETERSBURG,RUSSIA

[2] DELFT UNIV TECHNOL,FAC APPL PHYS,COMPUTAT PHYS GRP,DELFT,NETHERLANDS

来源：

FLUID PHASE EQUILIBRIA | 1997年 / 129卷 / 1-2期

关键词：

molecular simulation; vapour-liquid equilibria; mixture; alkanols; alkane;

D O I：

10.1016/S0378-3812(96)03182-2

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

Methane-ethane and methanol-ethane binary mixtures were simulated by the Gibbs ensemble Monte Carlo method. Thermodynamic properties and structural characteristics of coexisting fluid phases were calculated. Reasonable agreement with experiment was obtained, in particular, for the liquid-liquid-vapour coexisting pressure in the methanol-ethane system at 298.15 K. A lyophobic effect, which affects the phase behaviour and the hydrogen-bonding characteristics of the liquid phase, was observed. in order to improve agreement with experiment, the values of the Lennard-Jones interactions parameters for CH3OH and C2H6 molecules were adjusted. (C) 1997 Elsevier Science B.V.

引用

页码：1 / 13

页数：13

共 20 条

[1] FLUID MIXTURES AT HIGH-PRESSURES .2. PHASE-SEPARATION AND CRITICAL PHENOMENA OF (ETHANE + AN N-ALKANOL) AND OF (ETHENE + METHANOL) AND (PROPANE + METHANOL) [J].