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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 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.

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. https://www.osti.gov/servlets/purl/1529972.
@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:

Chemistry of ion coordination and hydration revealed by a K+ channel–Fab complex at 2.0 Å resolution
journal, November 2001

  • Zhou, Yufeng; Morais-Cabral, João H.; Kaufman, Amelia
  • Nature, Vol. 414, Issue 6859
  • DOI: 10.1038/35102009

Ion selectivity of the apical membrane Na channel in the toad urinary bladder
journal, December 1982

  • Palmer, Lawrence G.
  • The Journal of Membrane Biology, Vol. 67, Issue 1
  • DOI: 10.1007/bf01868651

Structural characteristics of protein binding sites for calcium and lanthanide ions
journal, May 2001

  • Pidcock, Eina; Moore, Geoffrey R.
  • JBIC Journal of Biological Inorganic Chemistry, Vol. 6, Issue 5-6
  • DOI: 10.1007/s007750100214

Structures of the nearest surroundings of the K+, Rb+, and Cs+ ions in aqueous solutions of their salts
journal, December 2007


Structure of the nearest surrounding of the Na+ ion in aqueous solutions of its salts
journal, May 2007


Structural parameters of Ca2+ ion nearest neighbors in aqueous solution of its salts
journal, August 2009


Ab initio Studies of Ionization Potentials of Hydrated Hydroxide and Hydronium
journal, August 2013


A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory
journal, July 2015


Effect of Ions on the Structure of Water: Structure Making and Breaking
journal, March 2009


Local Effects in the X-ray Absorption Spectrum of Salt Water
journal, July 2010

  • Kulik, Heather J.; Marzari, Nicola; Correa, Alfredo A.
  • The Journal of Physical Chemistry B, Vol. 114, Issue 29
  • DOI: 10.1021/jp103526y

Revisiting the hydration structure of aqueous Na +
journal, February 2017

  • Galib, M.; Baer, M. D.; Skinner, L. B.
  • The Journal of Chemical Physics, Vol. 146, Issue 8
  • DOI: 10.1063/1.4975608

Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering
journal, June 2018

  • Martinek, Tomas; Duboué-Dijon, Elise; Timr, Štěpán
  • The Journal of Chemical Physics, Vol. 148, Issue 22
  • DOI: 10.1063/1.5006779

Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988


Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988


Perspective: How good is DFT for water?
journal, April 2016

  • Gillan, Michael J.; Alfè, Dario; Michaelides, Angelos
  • The Journal of Chemical Physics, Vol. 144, Issue 13
  • DOI: 10.1063/1.4944633

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


The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
journal, August 2014

  • DiStasio, Robert A.; Santra, Biswajit; Li, Zhaofeng
  • The Journal of Chemical Physics, Vol. 141, Issue 8
  • DOI: 10.1063/1.4893377

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
journal, September 2012

  • Klimeš, Jiří; Michaelides, Angelos
  • The Journal of Chemical Physics, Vol. 137, Issue 12
  • DOI: 10.1063/1.4754130

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions
journal, September 2009

  • Schmidt, Jochen; VandeVondele, Joost; Kuo, I. -F. William
  • The Journal of Physical Chemistry B, Vol. 113, Issue 35
  • DOI: 10.1021/jp901990u

Density, structure, and dynamics of water: The effect of van der Waals interactions
journal, January 2011

  • Wang, Jue; Román-Pérez, G.; Soler, Jose M.
  • The Journal of Chemical Physics, Vol. 134, Issue 2
  • DOI: 10.1063/1.3521268

Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections
journal, March 2012

  • Lin, I-Chun; Seitsonen, Ari P.; Tavernelli, Ivano
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 10
  • DOI: 10.1021/ct3001848

Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics
journal, September 2014

  • Bankura, Arindam; Karmakar, Anwesa; Carnevale, Vincenzo
  • The Journal of Physical Chemistry C, Vol. 118, Issue 50
  • DOI: 10.1021/jp506120t

Role of van der Waals corrections in first principles simulations of alkali metal ions in aqueous solutions
journal, November 2015

  • Ikeda, Takashi; Boero, Mauro
  • The Journal of Chemical Physics, Vol. 143, Issue 19
  • DOI: 10.1063/1.4935932

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions
journal, January 2015

  • Miceli, Giacomo; de Gironcoli, Stefano; Pasquarello, Alfredo
  • The Journal of Chemical Physics, Vol. 142, Issue 3
  • DOI: 10.1063/1.4905333

Ab initio theory and modeling of water
journal, September 2017

  • Chen, Mohan; Ko, Hsin-Yu; Remsing, Richard C.
  • Proceedings of the National Academy of Sciences, Vol. 114, Issue 41
  • DOI: 10.1073/pnas.1712499114

Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer
journal, March 2018


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

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Optimization algorithm for the generation of ONCV pseudopotentials
journal, November 2015


Implementation and Validation of Fully Relativistic GW Calculations: Spin–Orbit Coupling in Molecules, Nanocrystals, and Solids
journal, July 2016

  • Scherpelz, Peter; Govoni, Marco; Hamada, Ikutaro
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 8
  • DOI: 10.1021/acs.jctc.6b00114

Separable dual-space Gaussian pseudopotentials
journal, July 1996


Nosé–Hoover chains: The canonical ensemble via continuous dynamics
journal, August 1992

  • Martyna, Glenn J.; Klein, Michael L.; Tuckerman, Mark
  • The Journal of Chemical Physics, Vol. 97, Issue 4
  • DOI: 10.1063/1.463940

Towards an assessment of the accuracy of density functional theory for first principles simulations of water
journal, January 2004

  • Grossman, Jeffrey C.; Schwegler, Eric; Draeger, Erik W.
  • The Journal of Chemical Physics, Vol. 120, Issue 1
  • DOI: 10.1063/1.1630560

Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II
journal, September 2004

  • Schwegler, Eric; Grossman, Jeffrey C.; Gygi, François
  • The Journal of Chemical Physics, Vol. 121, Issue 11
  • DOI: 10.1063/1.1782074

Electronic structure, statistical mechanical simulations, and EXAFS spectroscopy of aqueous potassium
journal, December 2005

  • Glezakou, Vassiliki-Alexandra; Chen, Yongsheng; Fulton, John L.
  • Theoretical Chemistry Accounts, Vol. 115, Issue 2-3
  • DOI: 10.1007/s00214-005-0054-4

Hydration structure of salt solutions from ab initio molecular dynamics
journal, January 2013

  • Bankura, Arindam; Carnevale, Vincenzo; Klein, Michael L.
  • The Journal of Chemical Physics, Vol. 138, Issue 1
  • DOI: 10.1063/1.4772761

A Study of the Hydration of the Alkali Metal Ions in Aqueous Solution
journal, December 2011

  • Mähler, Johan; Persson, Ingmar
  • Inorganic Chemistry, Vol. 51, Issue 1
  • DOI: 10.1021/ic2018693

Hydration structure of Na + and K + from ab initio molecular dynamics based on modern density functional theory
journal, February 2014


Hydration of alkali ions from first principles molecular dynamics revisited
journal, January 2007

  • Ikeda, Takashi; Boero, Mauro; Terakura, Kiyoyuki
  • The Journal of Chemical Physics, Vol. 126, Issue 3
  • DOI: 10.1063/1.2424710

Car–Parrinello molecular dynamics simulation of the hydrated calcium ion
journal, December 2002

  • Bakó, I.; Hutter, J.; Pálinkás, G.
  • The Journal of Chemical Physics, Vol. 117, Issue 21
  • DOI: 10.1063/1.1517039

A First-Principles Molecular Dynamics Study of Calcium in Water
journal, September 2005

  • Lightstone, Felice C.; Schwegler, Eric; Allesch, Markus
  • ChemPhysChem, Vol. 6, Issue 9
  • DOI: 10.1002/cphc.200500053

Car–Parrinello Molecular Dynamics Simulations of CaCl 2 Aqueous Solutions
journal, April 2008

  • Todorova, Teodora; Hünenberger, Philippe H.; Hutter, Jürg
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 5
  • DOI: 10.1021/ct700302m

Molecular dynamics and x-ray investigation of an aqueous calcium chloride solution
journal, February 1985

  • Probst, M. M.; Radnai, T.; Heinzinger, K.
  • The Journal of Physical Chemistry, Vol. 89, Issue 5
  • DOI: 10.1021/j100251a007

Electron distribution in water
journal, June 2000

  • Badyal, Y. S.; Saboungi, M. -L.; Price, D. L.
  • The Journal of Chemical Physics, Vol. 112, Issue 21
  • DOI: 10.1063/1.481541

Dipole moment of water from Stark measurements of H 2 O, HDO, and D 2 O
journal, September 1973

  • Clough, Shepard A.; Beers, Yardley; Klein, Gerald P.
  • The Journal of Chemical Physics, Vol. 59, Issue 5
  • DOI: 10.1063/1.1680328

The dipole moment of water. I. Dipole moments and hyperfine properties of H 2 O and HDO in the ground and excited vibrational states
journal, May 1991

  • Shostak, Shelley L.; Ebenstein, William L.; Muenter, J. S.
  • The Journal of Chemical Physics, Vol. 94, Issue 9
  • DOI: 10.1063/1.460471

Multipole moments of water molecules in clusters and ice Ih from first principles calculations
journal, October 1999

  • Batista, Enrique R.; Xantheas, Sotiris S.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 111, Issue 13
  • DOI: 10.1063/1.479897

Study of the self-diffusion of water molecules in aqueous solutions of electrolytes: I. Chlorides of metals
journal, January 1965

  • Valiev, K. A.; Emel'yanov, M. I.
  • Journal of Structural Chemistry, Vol. 5, Issue 5
  • DOI: 10.1007/bf00744046