STUDIES ON ASPHALTENE AGGREGATION VIA COMPUTATIONAL CHEMISTRY

被引：130

作者：

ROGEL, E

机构：

[1] Departmento de Química del Petróleo, Sección Fisicoquímica, INTEVEP, S.A., P.O. Box 76343

来源：

COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS | 1995年 / 104卷 / 01期

关键词：

AGGREGATES; ASPHALTENE; MOLECULAR DYNAMICS SIMULATION; PRECIPITATION; SOLUBILITY PARAMETERS;

D O I：

10.1016/0927-7757(95)03234-5

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：

The aggregation of asphaltenes was studied using molecular modelling techniques. The solubility parameter of two different asphaltene average molecules and their aggregates was calculated. The results show a decrease in this parameter with increase of the aggregation state, in agreement with experimental evidence. Asphaltene behaviour in different solvents was studied by molecular dynamics simulations. A correspondence between the simulations and the experimental behaviour was found.

引用

页码：85 / 93

页数：9

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