Open AccessInfluence of Asphaltenes in the Properties of Liquid–Liquid Interface between Water and Linear Saturated Hydrocarbons
Author(s) -
Dheiver Francisco Santos,
W. J. Souza,
César Costapinto Santana,
Éverton Lourenço,
Alexandre F. Santos,
Márcio Nele
Publication year - 2018
Publication title -
acs omega
Language(s) - English
Resource type - Journals
ISSN - 2470-1343
DOI - 10.1021/acsomega.8b00102
Subject(s) - asphaltene , surface tension , chemistry , molecular dynamics , molecule , particle (ecology) , opls , displacement (psychology) , mean squared displacement , thermodynamics , chemical physics , analytical chemistry (journal) , materials science , chemical engineering , chromatography , organic chemistry , hydrogen bond , computational chemistry , physics , oceanography , engineering , geology , psychology , psychotherapist
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.
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