Molecular dynamics simulation of asphaltene aggregation in toluene: Effects of structure, temperature, pressure, and CO2 injection

被引：0

作者：

Khadar, Reza Hassanzadeh ^{[1
]}

Ndiaye, Papa Matar ^{[1
]}

Segtovich, Iuri Soter Viana ^{[1
]}

Rahmati, Mahmoud ^{[2
]}

机构：

[1] Department of Chemical Engineering, Faculty of Chemical Engineering, Federal University of Rio de Janeiro, UFRJ, Rio de Janeiro

[2] Department of Chemical Engineering, Faculty of Chemistry and Chemical Engineering, Graduate University of Advanced Technology, Kerman

来源：

Journal of Molecular Liquids | 2025年 / 423卷

关键词：

Asphaltene aggregation; Asphaltene structure; CO[!sub]2[!/sub] injection; Hydrogen bonds; Molecular dynamics simulation;

D O I：

10.1016/j.molliq.2025.126992

中图分类号：

学科分类号：

摘要：

This study employs molecular dynamics simulations to investigate the aggregation behavior of three distinct asphaltene structures (A1, A2, A3) in toluene under varying temperature, pressure, and CO2 injection conditions. The simulation results demonstrate that island-like asphaltenes (A1) in toluene exhibit increased aggregation with rising pressure and temperature. However, those with aliphatic branches (A2) demonstrate reduced aggregation in response to increasing temperature. Archipelago-like asphaltene (A3) molecules are soluble in toluene and this behaviou of them unchanged with variations in pressure and temperature. Additionally, the simulation results of A1 and A3 asphaltenes demonstrated a strong tendency to aggregate on SiO2 surfaces, while A2 asphaltenes exhibited minimal change. Interestingly, CO2 injection led to decreased aggregation of A1 and A3 asphaltenes, but increased aggregation of A2 asphaltenes. © 2025 Elsevier B.V.

引用

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