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

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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
刊名	ENERGY & FUELS
	2014-12
通讯作者邮箱	slren@licp.cas.cn
卷号	29 期号:2 页码:1233-1242
ISSN号	0887-0624
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.
产权排序	[Liu, Juan; Ren, Sili] Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Solid Lubricat, Lanzhou 730000, Peoples R China; [Liu, Juan] Univ Chinese Acad Sci, Beijing 100039, Peoples R China; [Zhao, Yapu] Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China
中文摘要	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.
学科主题	Energy & Fuels ; Engineering, Chemical
分类号	二类/Q1
类目[WOS]	Energy & Fuels ; Engineering, Chemical
研究领域[WOS]	Energy & Fuels ; Engineering
关键词[WOS]	OIL-WATER INTERFACE ; CRUDE-OIL ; SURFACE-CHEMISTRY ; LANGMUIR FILM ; MODEL ; EMULSIONS ; SPECTROSCOPY ; STABILITY ; NANOAGGREGATION ; REPRESENTATION
收录类别	SCI ; EI
原文出处	http://dx.doi.org/10.1021/ef5019737
语种	英语
WOS记录号	WOS:000349943300085
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/49911]
专题	力学研究所_非线性力学国家重点实验室
推荐引用方式 GB/T 7714	Liu J,Zhao YP,Ren SL. 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.(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.