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Title: Importance of van der Waals effects on the hydration of metal ions from the Hofmeister series

Abstract

The van der Waals (vdW) interaction plays a crucial role in the description of liquid water. Based on ab initio molecular dynamics simulations, including the non-local and fully self-consistent density-dependent implementation of the Tkatchenko-Scheffler dispersion correction, we systematically studied the aqueous solutions of metal ions (K +, Na +, and Ca 2+) from the Hofmeister series. Similar to liquid water, the vdW interactions strengthen the attractions among water molecules in the long-range, leading to the hydrogen bond networks softened in all the ion solutions. However, the degree that the hydration structure is revised by the vdW interactions is distinct for different ions, depending on the strength of short-range interactions between the hydrated ion and surrounding water molecules. Such revisions by the vdW interactions are important for the understanding of biological functionalities of ion channels.

Authors:
 [1]; ORCiD logo [2];  [3];  [2]
  1. Peking Univ., Beijing (China)
  2. Temple Univ., Philadelphia, PA (United States)
  3. Peking Univ., Beijing (China); Collaborative Innovation Center of Quantum Matter, Beijing (China)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE
OSTI Identifier:
1529972
Grant/Contract Number:  
SC0019394; 2015CB856801; 2016YFA0300901; 1152552
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 150; Journal Issue: 12; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Zhou, Liying, Xu, Jianhang, Xu, Limei, and Wu, Xifan. Importance of van der Waals effects on the hydration of metal ions from the Hofmeister series. United States: N. p., 2019. Web. doi:10.1063/1.5086939.
Zhou, Liying, Xu, Jianhang, Xu, Limei, & Wu, Xifan. Importance of van der Waals effects on the hydration of metal ions from the Hofmeister series. United States. doi:10.1063/1.5086939.
Zhou, Liying, Xu, Jianhang, Xu, Limei, and Wu, Xifan. Wed . "Importance of van der Waals effects on the hydration of metal ions from the Hofmeister series". United States. doi:10.1063/1.5086939.
@article{osti_1529972,
title = {Importance of van der Waals effects on the hydration of metal ions from the Hofmeister series},
author = {Zhou, Liying and Xu, Jianhang and Xu, Limei and Wu, Xifan},
abstractNote = {The van der Waals (vdW) interaction plays a crucial role in the description of liquid water. Based on ab initio molecular dynamics simulations, including the non-local and fully self-consistent density-dependent implementation of the Tkatchenko-Scheffler dispersion correction, we systematically studied the aqueous solutions of metal ions (K+, Na+, and Ca2+) from the Hofmeister series. Similar to liquid water, the vdW interactions strengthen the attractions among water molecules in the long-range, leading to the hydrogen bond networks softened in all the ion solutions. However, the degree that the hydration structure is revised by the vdW interactions is distinct for different ions, depending on the strength of short-range interactions between the hydrated ion and surrounding water molecules. Such revisions by the vdW interactions are important for the understanding of biological functionalities of ion channels.},
doi = {10.1063/1.5086939},
journal = {Journal of Chemical Physics},
number = 12,
volume = 150,
place = {United States},
year = {2019},
month = {3}
}

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Works referenced in this record:

Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981


QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

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