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dc.contributor.authorGao, Fengfeng
dc.contributor.authorXu, Zhen
dc.contributor.authorLiu, Guokui
dc.contributor.authorYuan, Shiling
dc.date.accessioned2016-02-25T13:42:54Z
dc.date.available2016-02-25T13:42:54Z
dc.date.issued2014-11-24
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.
dc.identifier.issn0887-0624
dc.identifier.issn1520-5029
dc.identifier.doi10.1021/ef5020428
dc.identifier.urihttp://hdl.handle.net/10754/598876
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.
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.
dc.publisherAmerican Chemical Society (ACS)
dc.titleMolecular Dynamics Simulation: The Behavior of Asphaltene in Crude Oil and at the Oil/Water Interface
dc.typeArticle
dc.identifier.journalEnergy & Fuels
dc.contributor.institutionKey Laboratory of Colloid and Interface Chemistry, Shandong University, Jinan 250100, China
dc.contributor.institutionShandong Provincial Key Laboratory of Fine Chemicals, Qilu University of Technology, Jinan 250353, China
dc.date.published-online2014-11-24
dc.date.published-print2014-12-18


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