Aspects of Asphaltene Aggregation Obtained from Coarse-Grained Molecular Modeling
Aspects of Asphaltene Aggregation Obtained from Coarse-Grained Molecular Modeling
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DOI：
10.1021/ef502209j
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发表时间：
2015-01
期刊：
影响因子：
5.3
通讯作者：
Julio F. Jover;E. A. Müller;A. J. Haslam;A. Galindo;G. Jackson;H. Toulhoat;C. Nieto‐Draghi
中科院分区：
文献类型：
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作者：
Julio F. Jover;E. A. Müller;A. J. Haslam;A. Galindo;G. Jackson;H. Toulhoat;C. Nieto‐Draghi
我们进行了一项基于分子模拟的研究，以探索沥青质聚集的一些潜在机制。原油+沥青质体系令人生畏的复杂性阻碍了任何有意义的分子模拟，除非对必须明确描述的关键物理和化学性质做出一些假设。在目前的工作中，我们的重点是在纯溶剂中沥青质分子粗粒度模型的分子模拟，这是基于一般尺寸不对称和沥青质形态在聚集过程中起关键作用的假设。我们使用简单的单一各向同性Lennard-Jones位点来表示石蜡和芳香C6片段，这些片段被用作描述大陆沥青质模型和溶剂部分的构建块。选择溶质分子和溶剂分子的分子间模型的能量和尺寸参数（e和σ）来再现不同浓度下液相的实验密度。
We have performed a molecular-simulation-based study to explore some of the underlying mechanisms of asphaltene aggregation. The daunting complexity of the crude oil + asphaltene system precludes any type of meaningful molecular simulation unless some assumptions are made with respect to the key physical and chemical properties that must be explicitly described. In the present work, we focus on molecular simulations of a coarse-grained model of asphaltene molecules in pure solvents, which are based on the assumption that the general size asymmetry and asphaltene morphology play a key role in the aggregation process. We use simple single isotropic Lennard-Jones sites to represent paraffinic and aromatic C6 segments, which are used as building blocks for the description of continental asphaltene models and solvent moieties. The energy and size parameters for the intermolecular models (e and σ) for solute and solvent molecules are chosen to reproduce the experimental density of the liquid phase for different...