Accurate analytic intermolecular potential for the simulation of Na+ and K+ ion hydration in liquid water

被引：39

作者：

Faginas-Lago, N. ^{[1
]}

Lombardi, A. ^{[1
]}

Alberti, M. ^{[2
]}

Grossi, G. ^{[1
]}

机构：

[1] Univ Perugia, Dipartimento Chim Biol & Biotecnol, I-06100 Perugia, Italy

[2] Univ Barcelona, Dept Quim Fis, IQTCUB, E-08028 Barcelona, Spain

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2015年 / 204卷

关键词：

Molecular dynamics; Semiempirical potential; CATION-PI INTERACTIONS; PAIRWISE ADDITIVE REPRESENTATION; ALKALI-METAL IONS; ENERGY SURFACES; HYDROGEN-BONDS; AB-INITIO; HYPERSPHERICAL HARMONICS; NONCOVALENT INTERACTIONS; COMPETITIVE SOLVATION; AQUEOUS-SOLUTIONS;

D O I：

10.1016/j.molliq.2015.01.029

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Structural and dynamical properties of the hydration of K+ and Na+ ions have been investigated at atomistic level of detail by molecular dynamics simulations of the ion and 253 water molecules with periodic boundary conditions at the temperatures of 300 and 450 K. The intermolecular interactions involved have been modelled by a recently developed approach targeted to accuracy and low computational cost. Radial distribution functions and coordination numbers have been obtained to assess overall reliability of the model. Two different types of water models, rigid and flexible, have been used in simulations, evaluating the effect of adding flexibility to water. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：192 / 197

页数：6

共 33 条

[31] Cation Effects on Interfacial Water Organization of Aqueous Chloride Solutions. I. Monovalent Cations: Li+, Na+, K+, and NH4+
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[32] Efficient Electrochemical Water Oxidation and Oxidative Degradation of Rhodamine B: A Comparative Study Using High-Purity Birnessites Containing Li+, Na+ or K+ Ions
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[J]. CHEMISTRYSELECT, 2017, 2 (20): : 5587 - 5594
[33] Alkali Metal-Ion Binding by a Model Macrocycle Containing a C-I<middle dot><middle dot><middle dot>N Halogen Bonded Network: A DFT Study of C-I<middle dot><middle dot><middle dot>M+ and N<middle dot><middle dot><middle dot>M+ Binding Interactions, M+ = Li+, Na+, K+, and Rb+
Parra, Ruben D.
[J]. INORGANICS, 2024, 12 (06)

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