CAS OpenIR  > 中科院上海应用物理研究所2011-2018年
S-shaped velocity deformation induced by ionic hydration in aqueous salt solution flow
Fan, W; Chen, JG; Lei, XL; Fang, HP
2017
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume19Issue:44Pages:30055-30062
Subtype期刊论文
Abstract\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.
KeywordMolecular-dynamics Simulation Frequency Raman-scattering Initio Qm/mm Dynamics Liquid Water Electrolyte-solutions Dielectric-relaxation Nacl Solutions Solvation Mobility Chloride
DOI10.1039/c7cp05620f
WOS KeywordMOLECULAR-DYNAMICS SIMULATION ; FREQUENCY RAMAN-SCATTERING ; INITIO QM/MM DYNAMICS ; LIQUID WATER ; ELECTROLYTE-SOLUTIONS ; DIELECTRIC-RELAXATION ; NACL SOLUTIONS ; SOLVATION ; MOBILITY ; CHLORIDE
Indexed BySCI
Language英语
WOS IDWOS:000415576800037
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Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/28827
Collection中科院上海应用物理研究所2011-2018年
Recommended Citation
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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