The MesoDyn project: software for mesoscale chemical engineering

被引：69

作者：

Altevogt, P

Evers, OA

Fraaije, JGEM

Maurits, NM

van Vlimmeren, BAC

机构：

[1] IBM Sci Heidelberg, D-69115 Heidelberg, Germany

[2] BASF AG, D-67056 Ludwigshafen, Germany

[3] Univ Groningen, Dept Biophys Chem, NL-9747 AG Groningen, Netherlands

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1999年 / 463卷 / 1-2期

关键词：

mesoscale structures; modeling; software;

D O I：

10.1016/S0166-1280(98)00403-5

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：

We describe a new class of phenomenological mesoscopic models to simulate the phase separation dynamics in three dimensional complex liquids, based on dynamic density functional methods. These models are generalizations of time-dependent Ginzburg-Landau models and contain a molecular description of the liquids in the free energy functional. Possible applications are in process industries (HIPS, paints, detergents, surfactants,...), petroleum industries (oil recovery), pharmaceutical industries (drug delivery) and consumer product industries (food processing, cosmetics). We show the results of the simulation of the microphase behaviour of aqueous PL64 solutions. The work described here was mainly done within ESPRIT research projects funded by the European Union. (C) 1999 Published by Elsevier Science B.V. All rights reserved.

引用

页码：139 / 143

页数：5

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