S-shaped velocity deformation induced by ionic hydration in aqueous salt solution flow
Fan, W; Chen, JG; Lei, XL; Fang, HP
2017
发表期刊PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
卷号19期号:44页码:30055-30062
文章类型期刊论文
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.
关键词Molecular-dynamics Simulation Frequency Raman-scattering Initio Qm/mm Dynamics Liquid Water Electrolyte-solutions Dielectric-relaxation Nacl Solutions Solvation Mobility Chloride
DOI10.1039/c7cp05620f
关键词[WOS]MOLECULAR-DYNAMICS SIMULATION ; FREQUENCY RAMAN-SCATTERING ; INITIO QM/MM DYNAMICS ; LIQUID WATER ; ELECTROLYTE-SOLUTIONS ; DIELECTRIC-RELAXATION ; NACL SOLUTIONS ; SOLVATION ; MOBILITY ; CHLORIDE
收录类别SCI
语种英语
WOS记录号WOS:000415576800037
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.sinap.ac.cn/handle/331007/28827
专题中科院上海应用物理研究所2011-2018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.
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