A molecular-based equation of state for process engineering

被引：0

作者：

Vega, LF ^{[1
]}

Pàmies, JC ^{[1
]}

Llovell, F ^{[1
]}

Herdes, C ^{[1
]}

Duque, D ^{[1
]}

Marcos, RM ^{[1
]}

机构：

[1] CSIC, Inst Ciencia Mat Barcelona, E-08193 Barcelona, Spain

来源：

European Symposium on Computer-Aided Process Engineering-15, 20A and 20B | 2005年 / 20a-20b卷

关键词：

molecular modelling; SAFT-type equations; quantitative predictions;

D O I：

暂无

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

We outline here some of the steps we are taking towards the development of reliable tools for quantitative predictions of thermodynamic properties of complex fluids with equations based on statistical mechanics. The long term objective is to provide a user-friendly computer code and a wide database of molecular parameters for different compounds, able to be implemented in a process simulator. We have observed that the keys of the Success when using molecular modelling tools for predictions rely on the selection of the appropriate model, representative of the molecular Structure, and the use of physically meaningful molecular parameters.

引用

页码：505 / 510

页数：6

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