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Influence of Asphaltenes in the Properties of Liquid-Liquid Interface between Water and Linear Saturated Hydrocarbons.

ABSTRACT: 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.

SUBMITTER: Santos D

PROVIDER: S-EPMC6641628 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature

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Influence of Asphaltenes in the Properties of Liquid-Liquid Interface between Water and Linear Saturated Hydrocarbons.

Santos Dheiver D Souza Walisson W Santana Cesar C Lourenço Everton E Santos Alexandre A Nele Márcio M

ACS omega 20180405 4

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 ...[more]

PMID: 31458626

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