UNIQUAC PARAMETERS DETERMINED BY MOLECULAR MECHANICS

被引：34

作者：

JONSDOTTIR, SO ^{[1
]}

RASMUSSEN, K ^{[1
]}

FREDENSLUND, A ^{[1
]}

机构：

[1] TECH UNIV DENMARK,DIV CHEM,DK-2800 LYNGBY,DENMARK

来源：

FLUID PHASE EQUILIBRIA | 1994年 / 100卷

关键词：

THEORY; COMPUTER SIMULATION; MOLECULAR INTERACTIONS; VAPOR-LIQUID EQUILIBRIA; NONPOLAR; POLAR;

D O I：

10.1016/0378-3812(94)80005-7

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

Interaction parameters for the UNIQUAC method have successfully been determined for three alkane/ alkane and three alkane/ ketone systems by means of a Molecular Mechanics method called the Consistent Force Field. In this method parameters optimized from experimental structural and spectroscopic data for the pure components are used, but no experimental data for mixtures are included.

引用

页码：121 / 138

页数：18

共 16 条

[1] STATISTICAL THERMODYNAMICS OF LIQUID-MIXTURES - NEW EXPRESSION FOR EXCESS GIBBS ENERGY OF PARTLY OR COMPLETELY MISCIBLE SYSTEMS [J].