Molecular Dynamics Simulation of Self-Aggregation of Asphaltenes at an Oil/Water Interface: Formation and Destruction of the Asphaltene Protective Film

doi:10.1021/ef5019737

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	Molecular Dynamics Simulation of Self-Aggregation of Asphaltenes at an Oil/Water Interface: Formation and Destruction of the Asphaltene Protective Film
	Liu J; Zhao YP(赵亚溥); Ren SL; Ren, SL (reprint author), Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Solid Lubricat, Lanzhou 730000, Peoples R China.
发表期刊	ENERGY & FUELS
	2014-12
卷号	29 期号:2 页码:1233-1242
ISSN	0887-0624
摘要	It is well known that asphaltene molecules play a significant role in stabilizing emulsions of water in crude oil or diluted bitumen solutions: Molecular dynamics simulations were employed to investigate the aggregation anti orientation behaviors of asphaltene molecules in a vacuum and at various water surfaces. Two different continental model asphaltene molecules were employed in this work. It was found that the initially disordered asphaltenes quickly self-assembled into ordered hanoaggregates consisting of several molecules, in which the aromatic rings in asphaltenes were reoriented to form a face-to-face stacked structure. More importantly, statistical analysis indicates that most of the stacked polycyclic aromatic planes of asphaltene nanoaggregates tend to be perpendicular to the water surface. Tithe asphaltene molecules are considered as "stakes", then the asphaltene nanoaggregate can be regarded as a "fence". All the fence,like nanoaggregates were twined and knitted together, which pinned them perpendicularly on the water surface to form a steady protective ail wrapping the water droplets. The mechanism of stabilization Of the water/oil emulsions is thereby well understood. Demulsification processes using a chemical demulsifier were also studied. It was observed that the asphaltene protective film was destroyed by a demulsifier of ethyl cellulose molecules, leading to exposure of the water droplet. The results obtained in this work will be of significance in guiding the development of demulsification technology.
学科领域	Energy & Fuels ; Engineering, Chemical
DOI	10.1021/ef5019737
URL	查看原文
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:000349943300085
关键词[WOS]	OIL-WATER INTERFACE ; CRUDE-OIL ; SURFACE-CHEMISTRY ; LANGMUIR FILM ; MODEL ; EMULSIONS ; SPECTROSCOPY ; STABILITY ; NANOAGGREGATION ; REPRESENTATION
WOS研究方向	Energy & Fuels ; Engineering
WOS类目	Energy & Fuels ; Engineering, Chemical
项目资助者	National Natural Science Foundation of China [51374195] ; "100 Talents Program" by the Chinese Academy of Sciences (CAS)
课题组名称	LNM纳/微系统力学与物理力学
论文分区	二类/Q1
引用统计	被引频次：138[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/49911
专题	非线性力学国家重点实验室
通讯作者	Ren, SL (reprint author), Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Solid Lubricat, Lanzhou 730000, Peoples R China.
推荐引用方式 GB/T 7714	Liu J,Zhao YP,Ren SL,et al. Molecular Dynamics Simulation of Self-Aggregation of Asphaltenes at an Oil/Water Interface: Formation and Destruction of the Asphaltene Protective Film[J]. ENERGY & FUELS,2014,29,2,:1233-1242.
APA	Liu J,Zhao YP,Ren SL,&Ren, SL .(2014).Molecular Dynamics Simulation of Self-Aggregation of Asphaltenes at an Oil/Water Interface: Formation and Destruction of the Asphaltene Protective Film.ENERGY & FUELS,29(2),1233-1242.
MLA	Liu J,et al."Molecular Dynamics Simulation of Self-Aggregation of Asphaltenes at an Oil/Water Interface: Formation and Destruction of the Asphaltene Protective Film".ENERGY & FUELS 29.2(2014):1233-1242.

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