ArticleACS omega2020
Asphaltene Aggregation in Aqueous Solution Using Different Water Models: A Classical Molecular Dynamics Study.
Article in ACS omega, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Functionalized carbon nanotubes as nanoinhibitors of asphaltene aggregation: a molecular dynamics approach for enhanced oil recovery.Journal of molecular modeling · 2026Article
- Molecular Dynamics Study of the Coalescence of Water Droplets with Anionic Asphaltene Molecules under a DC Electric Field.Langmuir : the ACS journal of surfaces and colloids · 2025Article
- Probing the Effect of Aliphatic Ionic Liquids on Asphaltene Aggregation Using Classical Molecular Dynamics Simulations.ACS omega · 2023Article
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Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The aggregation behavior of asphaltene in aqueous solution is systematically investigated based on a classical molecular dynamics study. In this work, a novel approach is adopted in order to investigate the structural and dynamical properties of the asphaltene nanoaggregates using different water models. The end-to-end distance of the asphaltene molecule is probed in order to understand the aggregation behavior in aqueous solution. The accuracy of different water models, that is, simple point charge, TIP4P-D, and TIP5P, is thoroughly investigated. In order to probe the dynamical properties of the asphaltene nanoaggregates, the transport coefficients, namely, diffusion coefficient and shear viscosity, are computed. The obtained results highlight the importance of using the appropriate water model in order to accurately study the aggregation behavior of asphaltene in aqueous solution.
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Registered trials
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