The aggregation behavior of asphaltene in aqueous solution is systematically investigated based on a classical molecular dynamics study. In this work, a novel approach is adopted in order to investigate the structural and dynamical properties of the asphaltene nanoaggregates using different water models. The end-to-end distance of the asphaltene molecule is probed in order to understand the aggregation behavior in aqueous solution. The accuracy of different water models, that is, simple point charge, TIP4P-D, and TIP5P, is thoroughly investigated. In order to probe the dynamical properties of the asphaltene nanoaggregates, the transport coefficients, namely, diffusion coefficient and shear viscosity, are computed. The obtained results highlight the importance of using the appropriate water model in order to accurately study the aggregation behavior of asphaltene in aqueous solution.

中文翻译：

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使用不同水模型的水溶液中沥青质的聚集：经典分子动力学研究。

基于经典的分子动力学研究系统地研究了沥青质在水溶液中的聚集行为。在这项工作中，采用一种新方法来研究使用不同水模型的沥青质纳米聚集体的结构和动力学性质。为了了解在水溶液中的聚集行为，探查了沥青质分子的端到端距离。彻底研究了不同水模型（即简单点电荷，TIP4P-D和TIP5P）的准确性。为了探究沥青质纳米聚集体的动力学性质，计算了传输系数，即扩散系数和剪切粘度。