Molecular Dynamics Simulation: The Behavior of Asphaltene in Crude Oil and at the Oil/Water Interface

Handle URI:
http://hdl.handle.net/10754/598876
Title:
Molecular Dynamics Simulation: The Behavior of Asphaltene in Crude Oil and at the Oil/Water Interface
Authors:
Gao, Fengfeng; Xu, Zhen; Liu, Guokui; Yuan, Shiling
Abstract:
Carboxyl asphaltene is commonly discussed in the petroleum industry. In most conditions, electroneutral carboxyl asphaltene molecules can be deprotonated to become carboxylate asphaltenes. Both in crude oil and at the oil/water interface, the characteristics of anionic carboxylate asphaltenes are different than those of the carboxyl asphaltenes. In this paper, molecular dynamics (MD) simulations are utilized to study the structural features of different asphaltene molecules, namely, C5 Pe and anionic C5 Pe, at the molecular level. In crude oil, the electroneutral C5 Pe molecules prefer to form a steady face-to-face stacking, while the anionic C5 Pe molecules are inclined to form face-to-face stacking and T-shaped II stacking because of the repulsion of the anionic headgroups. Anionic C5 Pe has a distinct affinity to the oil/water interface during the simulation, while the C5 Pe molecules persist in the crude oil domain. A three-stage model of anionic C5 Pe molecules adsorbed at the oil/water interface is finally developed.
Citation:
Gao F, Xu Z, Liu G, Yuan S (2014) Molecular Dynamics Simulation: The Behavior of Asphaltene in Crude Oil and at the Oil/Water Interface. Energy Fuels 28: 7368–7376. Available: http://dx.doi.org/10.1021/ef5020428.
Publisher:
American Chemical Society (ACS)
Journal:
Energy & Fuels
Issue Date:
18-Dec-2014
DOI:
10.1021/ef5020428
Type:
Article
ISSN:
0887-0624; 1520-5029
Sponsors:
We gratefully appreciate the financial support from NSFC Project (No. 21173128), Key NSF Project of Shandong province (No. ZR2011BZ0003 and No. ZR2012BM004), and the HESTP Project of Shandong Province (J13LD01). The authors thank Dr. Bradley D. Rose, King Abdullah University of Science and Technology, for helpful discussions and manuscript editing. We are thankful for support by Program for Scientific Research Innovation Team in Colleges and Universities of Shandong Province.
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Full metadata record

DC FieldValue Language
dc.contributor.authorGao, Fengfengen
dc.contributor.authorXu, Zhenen
dc.contributor.authorLiu, Guokuien
dc.contributor.authorYuan, Shilingen
dc.date.accessioned2016-02-25T13:42:54Zen
dc.date.available2016-02-25T13:42:54Zen
dc.date.issued2014-12-18en
dc.identifier.citationGao F, Xu Z, Liu G, Yuan S (2014) Molecular Dynamics Simulation: The Behavior of Asphaltene in Crude Oil and at the Oil/Water Interface. Energy Fuels 28: 7368–7376. Available: http://dx.doi.org/10.1021/ef5020428.en
dc.identifier.issn0887-0624en
dc.identifier.issn1520-5029en
dc.identifier.doi10.1021/ef5020428en
dc.identifier.urihttp://hdl.handle.net/10754/598876en
dc.description.abstractCarboxyl asphaltene is commonly discussed in the petroleum industry. In most conditions, electroneutral carboxyl asphaltene molecules can be deprotonated to become carboxylate asphaltenes. Both in crude oil and at the oil/water interface, the characteristics of anionic carboxylate asphaltenes are different than those of the carboxyl asphaltenes. In this paper, molecular dynamics (MD) simulations are utilized to study the structural features of different asphaltene molecules, namely, C5 Pe and anionic C5 Pe, at the molecular level. In crude oil, the electroneutral C5 Pe molecules prefer to form a steady face-to-face stacking, while the anionic C5 Pe molecules are inclined to form face-to-face stacking and T-shaped II stacking because of the repulsion of the anionic headgroups. Anionic C5 Pe has a distinct affinity to the oil/water interface during the simulation, while the C5 Pe molecules persist in the crude oil domain. A three-stage model of anionic C5 Pe molecules adsorbed at the oil/water interface is finally developed.en
dc.description.sponsorshipWe gratefully appreciate the financial support from NSFC Project (No. 21173128), Key NSF Project of Shandong province (No. ZR2011BZ0003 and No. ZR2012BM004), and the HESTP Project of Shandong Province (J13LD01). The authors thank Dr. Bradley D. Rose, King Abdullah University of Science and Technology, for helpful discussions and manuscript editing. We are thankful for support by Program for Scientific Research Innovation Team in Colleges and Universities of Shandong Province.en
dc.publisherAmerican Chemical Society (ACS)en
dc.titleMolecular Dynamics Simulation: The Behavior of Asphaltene in Crude Oil and at the Oil/Water Interfaceen
dc.typeArticleen
dc.identifier.journalEnergy & Fuelsen
dc.contributor.institutionKey Laboratory of Colloid and Interface Chemistry, Shandong University, Jinan 250100, Chinaen
dc.contributor.institutionShandong Provincial Key Laboratory of Fine Chemicals, Qilu University of Technology, Jinan 250353, Chinaen
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