ArticleACS omega2023
Molecular Dynamics Simulations of Asphaltene Aggregation: Machine-Learning Identification of Representative Molecules, Molecular Polydispersity, and Inhibitor Performance.
Article in ACS omega, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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Who cites it
6 citing papers in PubMed.
- Electrochemical Impedance Spectroscopy for the Dielectric Characterization of Crude Oils and Their Maltene Fractions.ACS omega · 2026Article
- Oil Characterization, Molecular Modeling and Process Simulation in Petroleum Research and Industry, Opportunities, Challenges and Perspectives.Molecules (Basel, Switzerland) · 2026Review
- A Multifunctional Core-Shell Nanoemulsion-Mediated Disruption of Asphaltene Aggregates for Unconventional Reservoir Oil Recovery Enhancement.Molecules (Basel, Switzerland) · 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
- Molecular Dynamics Simulation of the Influence of COACS omega · 2025Article
- Article
Corrections and comments
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Authors and funding
8 authors.
Funding
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Abstract
Molecular dynamics simulations have been employed to investigate the effect of molecular polydispersity on the aggregation of asphaltene. To make the large combinatorial space of possible asphaltene blends accessible to a systematic study via simulation, an upfront unsupervised machine-learning approach (clustering) was employed to identify a reduced set of model molecules representative of the diversity of asphaltene. For these molecules, single asphaltene model simulations have shown a broad range of aggregation behaviors, driven by their structural features: size of the aromatic core, length of the aliphatic chains, and presence of heteroatoms. Then, the combination of these model molecules in a series of mixtures have highlighted the complex and diverse effects of molecular polydispersity on the aggregation process of asphaltene. Simulations yielded both antagonistic and synergistic effects mediated by the trigger or facilitator action of specific asphaltene model molecules. These findings illustrate the necessity of accounting for molecular polydispersity when studying the asphaltene aggregation process and have permitted establishing a robust protocol for the
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Registered trials
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