S-shaped velocity deformation induced by ionic hydration in aqueous salt solution flow

doi:10.1039/c7cp05620f

CORC > 上海应用物理研究所 > 中国科学院上海应用物理研究所 > 中科院上海应用物理研究所2011-2017年

	S-shaped velocity deformation induced by ionic hydration in aqueous salt solution flow
	Fan, W; Chen, JG; Lei, XL; Fang, HP
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2017
卷号	19 期号:44 页码:30055-30062
关键词	Molecular-dynamics Simulation Frequency Raman-scattering Initio Qm/mm Dynamics Liquid Water Electrolyte-solutions Dielectric-relaxation Nacl Solutions Solvation Mobility Chloride
ISSN号	1463-9076
DOI	10.1039/c7cp05620f
文献子类	期刊论文
英文摘要	\Ionic hydration shells are the most noticeable microscopic feature in an aqueous salt solution, and have attracted attention due to their possible contribution to its flow behavior. In this paper, we find by molecular dynamic simulations that an S-shaped velocity profile is induced by the ionic hydration shells in the nano channel flow. Our theoretical analysis implies a linear relationship between the energy density inside the first hydration shell of the ions and the deformation strength of the velocity profiles of aqueous salt solutions, where the deformation strength is quantified by the curvature length defined by the linear deviation extended from the velocity profile. Our simulation results confirm that such a linear relationship holds for chloride salt solutions with monatomic cations, e.g., K, Na, Ca, Mg, Al and the Na/Ca models by varying the valence number of Na and Ca in the salt solutions. Furthermore, the influence of the flow velocity and the channel width upon the velocity deformation strength are also investigated. Our results indicate that the calculated curvature length provides a numerical evaluation for nano flow behavior and would be helpful in nanofluidic device design.
WOS关键词	MOLECULAR-DYNAMICS SIMULATION ; FREQUENCY RAMAN-SCATTERING ; INITIO QM/MM DYNAMICS ; LIQUID WATER ; ELECTROLYTE-SOLUTIONS ; DIELECTRIC-RELAXATION ; NACL SOLUTIONS ; SOLVATION ; MOBILITY ; CHLORIDE
语种	英语
WOS记录号	WOS:000415576800037
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/28827]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
推荐引用方式 GB/T 7714	Fan, W,Chen, JG,Lei, XL,et al. S-shaped velocity deformation induced by ionic hydration in aqueous salt solution flow[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2017,19(44):30055-30062.
APA	Fan, W,Chen, JG,Lei, XL,&Fang, HP.(2017).S-shaped velocity deformation induced by ionic hydration in aqueous salt solution flow.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,19(44),30055-30062.
MLA	Fan, W,et al."S-shaped velocity deformation induced by ionic hydration in aqueous salt solution flow".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19.44(2017):30055-30062.