Aggregate Structure in Heavy Crude Oil: Using a Dissipative Particle Dynamics Based Mesoscale Platform
Aggregate Structure in Heavy Crude Oil: Using a Dissipative Particle Dynamics Based Mesoscale Platform
复制标题
重质原油中的聚集结构：使用基于耗散粒子动力学的介观平台
DOI：
10.1021/ef1003446
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发表时间：
2010-07
期刊：
影响因子：
--
通讯作者：
Zhang Sheng-Fei, Sun Li-Li, Xu Jun-Bo, Wu Hao, Wen
中科院分区：
文献类型：
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作者：
Zhang Sheng-Fei, Sun Li-Li, Xu Jun-Bo, Wu Hao, Wen
重质原油由数千种化合物组成，其中许多化合物具有相当大的相对摩尔质量和复杂的结构。很难在所有原子模型下了解该流体系统的动态行为。本研究旨在构建一个研究重质原油中沥青质聚集行为的中尺度平台。通过引入刚体碎片，研究了重质原油的聚集体结构，刚体碎片代表了沥青质和胶质等馏分中稠合芳环结构的显著存在，并将刚体碎片引入耗散粒子动力学（DPD）。详细讨论了如何确定平均模型分子的结构和保守力参数的另一个紧迫任务。揭示了平均模型分子中侧链和杂原子的分布，并对环数有一定的规律性。最后，将改进后的DPD程序、模型分子和初步模拟所选择的参数结合起来进行了模拟。
Heavy crude oil consists of thousands of compounds and much of them have a fairly large relative molar mass and complex structure. It is hard to learn the dynamic behavior of this fluid system at all atom models. The present study aims at constructing a mesoscale platform to explore aggregate behavior of asphaltenes in heavy crude oil. The aggregate structure in heavy crude oils was investigated by introducing rigid body fragments, which represents the significant presence of structures of fused aromatic rings in fractions such as asphaltenes and resins into dissipative particle dynamics (DPD). Another pressing task about how to determine the structure of the average model molecules and conservative force parameters was discussed in detail. With some regularity concerning the number of rings, the distribution of side chains and heteroatoms in average model molecules are revealed. Finally, we integrated the modified DPD program, model molecules, and the parameters selected for the preliminarily simulation ...
影响因子：
5.3
作者：
J. Buckley;Jianxin Wang;J. Creek
通讯作者：
J. Buckley;Jianxin Wang;J. Creek
DOI：
--
发表时间：
1986
期刊：
--
影响因子：
--
作者：
L. Silverman;S. Winkler;J. A. Tiethof;A. Witoshkin
通讯作者：
L. Silverman;S. Winkler;J. A. Tiethof;A. Witoshkin