Evaluation of the affinity of asphaltene molecular models A1 and A2 by the water/oil interfaces based on a novel concept of solubility parameter profiles obtained from MD simulations

Journal of Molecular Liquids(2023)

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摘要
•The solubility parameter profiles were used to characterize the interfacial regions.•Solubility parameter differences allow for predicting the affinity by the interface.•The affinity by the interface is controlled by electrostatic and vdW contributions.
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关键词
Asphaltenes,Molecular dynamics simulations,Solubility parameter profiles,Water/oil systems
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