Simulation and computer modeling of asphaltene in different solvents on oil-water interfaces using a molecular dynamic methodology
Copyright © 2019 Elsevier Inc. All rights reserved..
Molecular dynamics (MD) simulations were used to study the thermodynamic properties of asphalt binder components, namely asphaltene, and other solvents, such as pentane or toluene, before and after adding pentane or toluene. The two systems were compared by MD simulation under lots of molecules, temperature and pressure to predict their internal energy, structure, and density as a function of time or distance between molecules. Then the simulation results of the two systems were analyzed and compared to determine the influence of different solvents on asphaltene aggregation behavior. The results show that the asphaltenes with pentane or toluene in the two systems have different structure and dynamic characteristics and will produce different precipitation and aggregation characteristics. The aggregation behavior of asphaltene at water - oil interface with or without pentane or toluene was studied. The relationship between the molecular structure and the aggregation of asphaltene in different solvents was investigated.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2019 |
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| Erschienen: |
2019 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:93 |
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| Enthalten in: |
Journal of molecular graphics & modelling - 93(2019) vom: 01. Dez., Seite 107450 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Yuan, Jing [VerfasserIn] |
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| Links: |
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| Anmerkungen: |
Date Completed 22.06.2020 Date Revised 22.06.2020 published: Print-Electronic Citation Status MEDLINE |
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| doi: |
10.1016/j.jmgm.2019.107450 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM301506647 |
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| 500 | |a Date Revised 22.06.2020 | ||
| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a Copyright © 2019 Elsevier Inc. All rights reserved. | ||
| 520 | |a Molecular dynamics (MD) simulations were used to study the thermodynamic properties of asphalt binder components, namely asphaltene, and other solvents, such as pentane or toluene, before and after adding pentane or toluene. The two systems were compared by MD simulation under lots of molecules, temperature and pressure to predict their internal energy, structure, and density as a function of time or distance between molecules. Then the simulation results of the two systems were analyzed and compared to determine the influence of different solvents on asphaltene aggregation behavior. The results show that the asphaltenes with pentane or toluene in the two systems have different structure and dynamic characteristics and will produce different precipitation and aggregation characteristics. The aggregation behavior of asphaltene at water - oil interface with or without pentane or toluene was studied. The relationship between the molecular structure and the aggregation of asphaltene in different solvents was investigated | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Research Support, Non-U.S. Gov't | |
| 650 | 4 | |a Asphaltene's aggregation | |
| 650 | 4 | |a Dynamics properties | |
| 650 | 4 | |a Molecular dynamic (MD) simulation | |
| 650 | 4 | |a Water-oil interfaces | |
| 650 | 7 | |a Oils |2 NLM | |
| 650 | 7 | |a Polycyclic Aromatic Hydrocarbons |2 NLM | |
| 650 | 7 | |a Solvents |2 NLM | |
| 650 | 7 | |a asphaltene |2 NLM | |
| 650 | 7 | |a Water |2 NLM | |
| 650 | 7 | |a 059QF0KO0R |2 NLM | |
| 700 | 1 | |a Elektorowicz, Maria |e verfasserin |4 aut | |
| 700 | 1 | |a Chen, Zhi |e verfasserin |4 aut | |
| 700 | 1 | |a Segun, Giwa Abdulmoseen |e verfasserin |4 aut | |
| 700 | 1 | |a Vakili, Mohammadtaghi |e verfasserin |4 aut | |
| 700 | 1 | |a Zhong, Lexuan |e verfasserin |4 aut | |
| 700 | 1 | |a Wang, Baozhen |e verfasserin |4 aut | |
| 700 | 1 | |a Zhu, Jinshan |e verfasserin |4 aut | |
| 700 | 1 | |a Wu, Yiwen |e verfasserin |4 aut | |
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