Insights into the effect of water content on asphaltene aggregation behavior and crude oil rheology: A molecular dynamics simulation study

doi:10.1016/j.molliq.2024.124042

	Insights into the effect of water content on asphaltene aggregation behavior and crude oil rheology: A molecular dynamics simulation study
	Zhu, Bojin 1; Yang, Menglong 2,3; Yan, Youguo 1; Zhong, Jie 4; Li, Jiawei 5; Li, Zhen 1; Zhang, Jun 1
	2024-02-15
发表期刊	JOURNAL OF MOLECULAR LIQUIDS
ISSN	0167-7322
卷号	396 页码:9
通讯作者	Li, Zhen(zhenli@upc.edu.cn) ; Zhang, Jun(zhangjun.upc@gmail.com)
摘要	In the production and transportation of crude oils, the interaction between asphaltene components and water is inevitable, significantly impacting asphaltene aggregation, deposition behaviors, emulsion stability, and rheological properties of crude oils. However, the comprehension of the oil-water interaction mechanisms and corresponding viscosity responses remains unclear. Hence, we performed molecular dynamics (MD) simulations to investigate the effect of varying water content on distinct asphaltene aggregation states and the rheological behavior of crude oils. The microscopic mechanisms underlying the aggregation and rheological properties were elucidated. Our MD results show that with the continuous introduction of water, the original bulk phase aggregation of asphaltenes undergoes a transition towards interfacial adsorption behavior, culminating in the formation of water-in-crude oil emulsions. The strength and driving forces of this interfacial adsorption are influenced by different polar functional groups of asphaltene. Besides, by elucidating the contributions of external molecular friction and internal structural deformation to the viscosity, two viscosity-influencing mechanisms are revealed. Furthermore, we delineate a physical viscosity scheme. These intriguing discoveries hold promise for advancing the comprehension of rheological behavior in crude oils with distinct aggregation states, providing theoretical guidance for efficient development of crude oils.
关键词	W/O emulsions Water content Asphaltene polar adsorption Viscosity mechanism MD simulations
DOI	10.1016/j.molliq.2024.124042
收录类别	SCI
语种	英语
资助项目	National Key R & D Program of China[2018YFA0702400] ; National Natural Science Foundation of China[51874332]
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:001167972500001
出版者	ELSEVIER
WOS关键词	POLYCYCLIC AROMATIC-COMPOUNDS ; PARTICLE MESH EWALD ; HEAVY CRUDE ; DIGITAL OIL ; MODEL ; VISCOSITY ; EMULSIONS ; STABILIZATION ; TEMPERATURE ; ADSORPTION
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.qdio.ac.cn/handle/337002/184593
专题	海洋环境腐蚀与生物污损重点实验室
通讯作者	Li, Zhen; Zhang, Jun
作者单位	1.China Univ Petr East China, Coll Mat Sci & Engn, Qingdao 266000, Peoples R China 2.Chinese Acad Sci, Publ Lab, Qingdao 266000, Peoples R China 3.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, CAS Key Lab Biofuels, Qingdao 266000, Peoples R China 4.China Univ Petr East China, Coll Petr Engn, Qingdao 266000, Peoples R China 5.Chinese Acad Sci, Inst Oceanol, Key Lab Marine Environm Corros & Biofouling, Qingdao 266071, Peoples R China
推荐引用方式 GB/T 7714	Zhu, Bojin,Yang, Menglong,Yan, Youguo,et al. Insights into the effect of water content on asphaltene aggregation behavior and crude oil rheology: A molecular dynamics simulation study[J]. JOURNAL OF MOLECULAR LIQUIDS,2024,396:9.
APA	Zhu, Bojin.,Yang, Menglong.,Yan, Youguo.,Zhong, Jie.,Li, Jiawei.,...&Zhang, Jun.(2024).Insights into the effect of water content on asphaltene aggregation behavior and crude oil rheology: A molecular dynamics simulation study.JOURNAL OF MOLECULAR LIQUIDS,396,9.
MLA	Zhu, Bojin,et al."Insights into the effect of water content on asphaltene aggregation behavior and crude oil rheology: A molecular dynamics simulation study".JOURNAL OF MOLECULAR LIQUIDS 396(2024):9.