Santos Dheiver, Souza Walisson, Santana Cesar, Lourenço Everton, Santos Alexandre, Nele Márcio
Centro Universitário Tiradentes, Av. Comendador Gustavo Paiva, 5017-Cruz das Almas, Maceió, Alagoas 57038-00, Brazil.
Faculdade Pio Décimo, Campus III. Av. Pres. Tancredo Neves, 5655-Jabutiana, Aracaju, Sergipe 49075-010, Brazil.
ACS Omega. 2018 Apr 5;3(4):3851-3856. doi: 10.1021/acsomega.8b00102. eCollection 2018 Apr 30.
Molecular dynamics simulations have been performed on the interface between linear saturated hydrocarbons and water in the presence of an asphaltene molecule by measuring the properties such as mean square displacement, radial distribution function, density profile using ave/spatial command, and interfacial tension (IFT) by OPLS and TIP3P FF (force fields). The box of simulation contained one particle of asphaltene, 100 linear saturated hydrocarbons molecules, and 300 water molecules in mixture with interfacial appropriate positioning. The main results show that a small amount of asphaltene in the interface does not significantly alter the data of IFT and that the aliphatic and aromatic groups have preferred orientation.
通过使用ave/spatial命令测量诸如均方位移、径向分布函数、密度分布等性质，并利用OPLS和TIP3P FF（力场）计算界面张力（IFT），对在沥青质分子存在下线性饱和烃与水之间的界面进行了分子动力学模拟。模拟盒子中包含一个沥青质粒子、100个线性饱和烃分子和300个水分子，并进行了适当的界面定位混合。主要结果表明，界面中少量的沥青质不会显著改变IFT数据，并且脂肪族和芳香族基团具有优先取向。
