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

Zhou, Liying; Xu, Jianhang; Xu, Limei; Wu, Xifan

doi:10.1063/1.5086939

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

Journal Article · Wed Mar 27 00:00:00 EDT 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5086939· OSTI ID:1529972

Zhou, Liying ^[1];

^[2]; Xu, Limei ^[3]; Wu, Xifan ^[2]

Peking Univ., Beijing (China)
Temple Univ., Philadelphia, PA (United States)
Peking Univ., Beijing (China); Collaborative Innovation Center of Quantum Matter, Beijing (China)

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0019394; 2015CB856801; 2016YFA0300901; 1152552

OSTI ID:: 1529972

Journal Information:: Journal of Chemical Physics, Vol. 150, Issue 12; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 12 works

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