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

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	Insights into the effect of water content on asphaltene aggregation behavior and crude oil rheology: A molecular dynamics simulation study
	Zhu, Bojin 3; Yang, Menglong 1,2; Yan, Youguo 3; Zhong, Jie 5; Li, Jiawei 4; Li, Zhen 3; Zhang, Jun 3
刊名	JOURNAL OF MOLECULAR LIQUIDS
	2024-02-15
卷号	396 页码:9
关键词	W/O emulsions Water content Asphaltene polar adsorption Viscosity mechanism MD simulations
ISSN号	0167-7322
DOI	10.1016/j.molliq.2024.124042
通讯作者	Li, Zhen(zhenli@upc.edu.cn) ; Zhang, Jun(zhangjun.upc@gmail.com)
英文摘要	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.
资助项目	National Key R & D Program of China[2018YFA0702400] ; National Natural Science Foundation of China[51874332]
WOS关键词	POLYCYCLIC AROMATIC-COMPOUNDS ; PARTICLE MESH EWALD ; HEAVY CRUDE ; DIGITAL OIL ; MODEL ; VISCOSITY ; EMULSIONS ; STABILIZATION ; TEMPERATURE ; ADSORPTION
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:001167972500001
内容类型	期刊论文
源URL	[http://ir.qdio.ac.cn/handle/337002/184592]
专题	海洋研究所_海洋腐蚀与防护研究发展中心
通讯作者	Li, Zhen; Zhang, Jun
作者单位	1.Chinese Acad Sci, Publ Lab, Qingdao 266000, Peoples R China 2.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, CAS Key Lab Biofuels, Qingdao 266000, Peoples R China 3.China Univ Petr East China, Coll Mat Sci & Engn, Qingdao 266000, Peoples R China 4.Chinese Acad Sci, Inst Oceanol, Key Lab Marine Environm Corros & Biofouling, Qingdao 266071, Peoples R China 5.China Univ Petr East China, Coll Petr Engn, Qingdao 266000, 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.