Yuan Jing, Elektorowicz Maria, Chen Zhi, Segun Giwa Abdulmoseen, Vakili Mohammadtaghi, Zhong Lexuan, Wang Baozhen, Zhu Jinshan, Wu Yiwen
Green Intelligence Environmental School, Yangtze Normal University, China; CanmetENERGY Devon Research Centre, Natural Resources Canada, 1 Oil Patch Drive, Devon, Alberta, T9G 1A8, Canada; Department of Building, Civil, and Environmental Engineering, Concordia University, Montreal, Quebec, H3G1M8, Canada; University of Alberta, 9211-116, Street NW, T6G 1H9, Edmonton, Alberta, Canada.
Department of Building, Civil, and Environmental Engineering, Concordia University, Montreal, Quebec, H3G1M8, Canada.
J Mol Graph Model. 2019 Dec;93:107450. doi: 10.1016/j.jmgm.2019.107450. Epub 2019 Sep 13.
Molecular dynamics (MD) simulations were used to study the thermodynamic properties of asphalt binder components, namely asphaltene, and other solvents, such as pentane or toluene, before and after adding pentane or toluene. The two systems were compared by MD simulation under lots of molecules, temperature and pressure to predict their internal energy, structure, and density as a function of time or distance between molecules. Then the simulation results of the two systems were analyzed and compared to determine the influence of different solvents on asphaltene aggregation behavior. The results show that the asphaltenes with pentane or toluene in the two systems have different structure and dynamic characteristics and will produce different precipitation and aggregation characteristics. The aggregation behavior of asphaltene at water - oil interface with or without pentane or toluene was studied. The relationship between the molecular structure and the aggregation of asphaltene in different solvents was investigated.
分子动力学（MD）模拟用于研究沥青结合料组分（即沥青质）以及其他溶剂（如戊烷或甲苯）在添加戊烷或甲苯前后的热力学性质。通过在大量分子、温度和压力条件下进行MD模拟，对这两个体系进行比较，以预测它们的内能、结构和密度随时间或分子间距离的变化。然后分析和比较这两个体系的模拟结果，以确定不同溶剂对沥青质聚集行为的影响。结果表明，两个体系中含有戊烷或甲苯的沥青质具有不同的结构和动态特性，并且会产生不同的沉淀和聚集特性。研究了在有水或无水条件下，有或没有戊烷或甲苯存在时沥青质在油水界面的聚集行为。研究了不同溶剂中沥青质的分子结构与聚集之间的关系。
