S-GTASQUAC - A group contribution method based on a new version of the quasi-chemical theory [S-GTASQUAC - Eine auf einer neuen version der quasi-chemischen theorie basierende gruppenbeitragsmethode]

被引：0

作者：

Stäudte A. ^{[1
]}

Buchholz K. ^{[2
]}

Lacmann R. ^{[1
]}

机构：

[1] Inst. fur Phys. und Theor. Chem., Tech. Univ. Carolo-Wilhelmina

[2] Lehrstuhl für Technische Chemie, Carl Von Ossietzky Universität

来源：

Monatshefte für Chemie / Chemical Monthly | 1999年 / 130卷 / 4期

关键词：

Group contribution method; Quasi-chemical method; Thermodynamic excess functions; Thermodynamics of mixtures; VLE data;

D O I：

10.1007/PL00010229

中图分类号：

学科分类号：

摘要：

In this paper, a group contribution method based on a new quasi-chemical method (S-GTASQUAC) is introduced. This group contribution method has a precise physical back-ground and works with small number of model parameters for the description of excess functions. The group interaction parameters were determined for a collection of groups. On the basis of these parameters, the phase equilibria, enthalpies of mixing, and γ∞-values of mixtures containing aliphatic, aromatic, and cyclic hydrocarbons, nitriles, and ketones can be calculated. The potency of S-GTASQUAC was tested by comparing its results with those of the models UNIFAC and mod. UNIFAC (Dortmund).

引用

页码：501 / 513

页数：12