Molecular Dynamics Simulation of Distribution and Diffusion Behaviour of Oil-Water Interfaces

doi:10.3390/molecules24101905

	Molecular Dynamics Simulation of Distribution and Diffusion Behaviour of Oil-Water Interfaces
	Zhang, Chengbin 4; Dai, Hanhui 4; Lu, Pengfei 2,3; Wu, Liangyu 2; Zhou, Bo 1; Yu, Cheng 4
刊名	MOLECULES
	2019-05-02
卷号	24 期号:10 页码:13
关键词	concentration distributions interface roughness oil-water interface diffusion
ISSN号	1420-3049
DOI	10.3390/molecules24101905
通讯作者	Yu, Cheng(iamyucheng@seu.edu.cn)
英文摘要	The distribution and diffusion behaviors of microscopic particles at fluorobenzene-water and pentanol-water interfaces are investigated using molecular dynamics simulation. The influences of Na+/Cl- ions and the steric effects of organic molecules are examined. The concentration distributions of different species, the orientations of oil molecules at the interface, and oil-water interface morphology as well as the diffusion behaviors of water molecules are explored and analyzed. The results indicate that a few fluorobenzene molecules move into the water phase influenced by Na+/Cl- ions, while the pentanol molecules at the interface prefer orientating their hydrophilic groups toward the water phase due to their large size. The water molecules more easily burst into the pentanol phase with larger molecular spaces. As the concentration of ions in the water phase increases, more water molecules enter into the pentanol molecules, leading to larger interface roughness and interface thickness. In addition, a lower diffusion coefficient for water molecules at the fluorobenzene-water interface are observed when introducing Na+/Cl- ions in the water phase, while for the pentanol-water system, the mobility of interfacial water molecules are enhanced with less ions and inhibited with more ions.
资助项目	National Natural Science Foundation of China[51776037] ; National Natural Science Foundation of China[51806147] ; Natural Science Foundation of Jiangsu Province[BK20170082] ; Six talent peaks Project of Jiangsu Province[XNY-042] ; Zhishan Young Scholar Program of Southeast University
WOS关键词	SOLVENT
WOS研究方向	Biochemistry & Molecular Biology ; Chemistry
语种	英语
出版者	MDPI
WOS记录号	WOS:000470996600063
资助机构	National Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Science Foundation of Jiangsu Province ; Natural Science Foundation of Jiangsu Province ; Six talent peaks Project of Jiangsu Province ; Six talent peaks Project of Jiangsu Province ; Zhishan Young Scholar Program of Southeast University ; Zhishan Young Scholar Program of Southeast University ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Science Foundation of Jiangsu Province ; Natural Science Foundation of Jiangsu Province ; Six talent peaks Project of Jiangsu Province ; Six talent peaks Project of Jiangsu Province ; Zhishan Young Scholar Program of Southeast University ; Zhishan Young Scholar Program of Southeast University ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Science Foundation of Jiangsu Province ; Natural Science Foundation of Jiangsu Province ; Six talent peaks Project of Jiangsu Province ; Six talent peaks Project of Jiangsu Province ; Zhishan Young Scholar Program of Southeast University ; Zhishan Young Scholar Program of Southeast University ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Science Foundation of Jiangsu Province ; Natural Science Foundation of Jiangsu Province ; Six talent peaks Project of Jiangsu Province ; Six talent peaks Project of Jiangsu Province ; Zhishan Young Scholar Program of Southeast University ; Zhishan Young Scholar Program of Southeast University
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/175810]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Yu, Cheng
作者单位	1.Suzhou Univ Sci & Technol, Sch Environm Sci & Engn, Jiangsu Key Lab Micro & Nano Heat Fluid Flow Tech, Suzhou 215009, Peoples R China 2.Yangzhou Univ, Sch Hydraul Energy & Power Engn, Yangzhou 225127, Jiangsu, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian Natl Lab Clean Energy, Dalian 116023, Peoples R China 4.Southeast Univ, Sch Energy & Environm, Minist Educ, Key Lab Energy Thermal Convers & Control, Nanjing 210096, Jiangsu, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Chengbin,Dai, Hanhui,Lu, Pengfei,et al. Molecular Dynamics Simulation of Distribution and Diffusion Behaviour of Oil-Water Interfaces[J]. MOLECULES,2019,24(10):13.
APA	Zhang, Chengbin,Dai, Hanhui,Lu, Pengfei,Wu, Liangyu,Zhou, Bo,&Yu, Cheng.(2019).Molecular Dynamics Simulation of Distribution and Diffusion Behaviour of Oil-Water Interfaces.MOLECULES,24(10),13.
MLA	Zhang, Chengbin,et al."Molecular Dynamics Simulation of Distribution and Diffusion Behaviour of Oil-Water Interfaces".MOLECULES 24.10(2019):13.