skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on February 4, 2021

Title: Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations

Abstract

Aqueous chloride is simulated using PBE-D3, PBE0-D3, and SCAN to investigate the impact of exchange and correlation approximations; we find the exact exchange fraction strongly impacts the energetics and polarizability of solvated chloride.

Authors:
ORCiD logo [1];  [2];  [2];  [1]
  1. Institute for Computational Molecular Science, Temple University SERC, Philadelphia, USA
  2. Department of Physics, Temple University SERC, Philadelphia, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1597128
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

DelloStritto, Mark, Xu, Jianhang, Wu, Xifan, and Klein, Michael L. Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations. United Kingdom: N. p., 2020. Web. doi:10.1039/C9CP06821J.
DelloStritto, Mark, Xu, Jianhang, Wu, Xifan, & Klein, Michael L. Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations. United Kingdom. doi:10.1039/C9CP06821J.
DelloStritto, Mark, Xu, Jianhang, Wu, Xifan, and Klein, Michael L. Wed . "Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations". United Kingdom. doi:10.1039/C9CP06821J.
@article{osti_1597128,
title = {Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations},
author = {DelloStritto, Mark and Xu, Jianhang and Wu, Xifan and Klein, Michael L.},
abstractNote = {Aqueous chloride is simulated using PBE-D3, PBE0-D3, and SCAN to investigate the impact of exchange and correlation approximations; we find the exact exchange fraction strongly impacts the energetics and polarizability of solvated chloride.},
doi = {10.1039/C9CP06821J},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = ,
volume = ,
place = {United Kingdom},
year = {2020},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on February 4, 2021
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Negligible Effect of Ions on the Hydrogen-Bond Structure in Liquid Water
journal, July 2003


On the use of windows for harmonic analysis with the discrete Fourier transform
journal, January 1978


Photoelectron Spectra of Aqueous Solutions from First Principles
journal, May 2016

  • Gaiduk, Alex P.; Govoni, Marco; Seidel, Robert
  • Journal of the American Chemical Society, Vol. 138, Issue 22
  • DOI: 10.1021/jacs.6b00225

Water-Splitting Chemistry of Photosystem II
journal, November 2006

  • McEvoy, James P.; Brudvig, Gary W.
  • Chemical Reviews, Vol. 106, Issue 11
  • DOI: 10.1021/cr0204294

Hydration of Sodium, Potassium, and Chloride Ions in Solution and the Concept of Structure Maker/Breaker
journal, December 2007

  • Mancinelli, R.; Botti, A.; Bruni, F.
  • The Journal of Physical Chemistry B, Vol. 111, Issue 48
  • DOI: 10.1021/jp075913v

Cobalt Intercalated Layered NiFe Double Hydroxides for the Oxygen Evolution Reaction
journal, October 2017

  • Thenuwara, Akila C.; Attanayake, Nuwan H.; Yu, Jie
  • The Journal of Physical Chemistry B, Vol. 122, Issue 2
  • DOI: 10.1021/acs.jpcb.7b06935

Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water
journal, December 2017

  • Wiktor, Julia; Ambrosio, Francesco; Pasquarello, Alfredo
  • The Journal of Chemical Physics, Vol. 147, Issue 21
  • DOI: 10.1063/1.5006146

Quantitative Description of Hydrogen Bonding in Chloride−Water Clusters
journal, January 1996

  • Xantheas, Sotiris S.
  • The Journal of Physical Chemistry, Vol. 100, Issue 23
  • DOI: 10.1021/jp960779s

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Absolute Hydration Free Energy Scale for Alkali and Halide Ions Established from Simulations with a Polarizable Force Field
journal, February 2006

  • Lamoureux, Guillaume; Roux, Benoît
  • The Journal of Physical Chemistry B, Vol. 110, Issue 7
  • DOI: 10.1021/jp056043p

Electrolytes induce long-range orientational order and free energy changes in the H-bond network of bulk water
journal, April 2016

  • Chen, Yixing; Okur, Halil I.; Gomopoulos, Nikolaos
  • Science Advances, Vol. 2, Issue 4
  • DOI: 10.1126/sciadv.1501891

Zur Lehre von der Wirkung der Salze: Zweite Mittheilung
journal, February 1888

  • Hofmeister, Franz
  • Archiv für Experimentelle Pathologie und Pharmakologie, Vol. 24, Issue 4-5
  • DOI: 10.1007/BF01918191

X-ray Absorption Spectroscopy Study of the Hydrogen Bond Network in the Bulk Water of Aqueous Solutions
journal, July 2005

  • Näslund, Lars-Åke; Edwards, David C.; Wernet, Philippe
  • The Journal of Physical Chemistry A, Vol. 109, Issue 27
  • DOI: 10.1021/jp050413s

Ion solvation and water structure in potassium halide aqueous solutions
journal, December 2006


Norm-Conserving Pseudopotentials
journal, November 1979


Inside versus Outside: Ion Redistribution in Nitric Acid Reacted Sea Spray Aerosol Particles as Determined by Single Particle Analysis
journal, September 2013

  • Ault, Andrew P.; Guasco, Timothy L.; Ryder, Olivia S.
  • Journal of the American Chemical Society, Vol. 135, Issue 39
  • DOI: 10.1021/ja407117x

Critical analysis and extension of the Hirshfeld atoms in molecules
journal, April 2007

  • Bultinck, Patrick; Van Alsenoy, Christian; Ayers, Paul W.
  • The Journal of Chemical Physics, Vol. 126, Issue 14
  • DOI: 10.1063/1.2715563

Specific Ion Adsorption at Hydrophobic Solid Surfaces
journal, November 2007


Nature of Halide–Water Interactions: Insights from Many-Body Representations and Density Functional Theory
journal, March 2019

  • Bizzarro, Brandon B.; Egan, Colin K.; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 5
  • DOI: 10.1021/acs.jctc.9b00064

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
journal, April 2005

  • VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi
  • Computer Physics Communications, Vol. 167, Issue 2
  • DOI: 10.1016/j.cpc.2004.12.014

Estimating Chloride Polarizability in a Water Solution
journal, April 2013

  • Masia, Marco
  • The Journal of Physical Chemistry A, Vol. 117, Issue 15
  • DOI: 10.1021/jp400304g

Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals
journal, January 2016

  • Horn, Paul R.; Mao, Yuezhi; Head-Gordon, Martin
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 33
  • DOI: 10.1039/C6CP03784D

Communication: Electronic structure of the solvated chloride anion from first principles molecular dynamics
journal, May 2013

  • Zhang, Cui; Pham, Tuan Anh; Gygi, François
  • The Journal of Chemical Physics, Vol. 138, Issue 18
  • DOI: 10.1063/1.4804621

RNA Folding: Thermodynamic and Molecular Descriptions of the Roles of Ions
journal, December 2008


Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
journal, June 2016

  • Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo
  • Nature Chemistry, Vol. 8, Issue 9
  • DOI: 10.1038/nchem.2535

SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters
journal, January 2016

  • Hui, Kerwin; Chai, Jeng-Da
  • The Journal of Chemical Physics, Vol. 144, Issue 4
  • DOI: 10.1063/1.4940734

Perturbation of water structure due to monovalent ions in solution
journal, January 2007

  • Mancinelli, R.; Botti, A.; Bruni, F.
  • Physical Chemistry Chemical Physics, Vol. 9, Issue 23
  • DOI: 10.1039/b701855j

Ion Solvation Thermodynamics from Simulation with a Polarizable Force Field
journal, December 2003

  • Grossfield, Alan; Ren, Pengyu; Ponder, Jay W.
  • Journal of the American Chemical Society, Vol. 125, Issue 50
  • DOI: 10.1021/ja037005r

Linking hygroscopicity and the surface microstructure of model inorganic salts, simple and complex carbohydrates, and authentic sea spray aerosol particles
journal, January 2017

  • Estillore, Armando D.; Morris, Holly S.; Or, Victor W.
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 31
  • DOI: 10.1039/C7CP04051B

Ion-specific effects on the kinetics of mineral dissolution
journal, February 2011


Ions and RNA Folding
journal, June 2005


Free Energy Profile of NaCl in Water: First-Principles Molecular Dynamics with SCAN and ωB97X-V Exchange–Correlation Functionals
journal, January 2018


A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

“Water-in-Salt” Electrolyte Makes Aqueous Sodium-Ion Battery Safe, Green, and Long-Lasting
journal, July 2017

  • Suo, Liumin; Borodin, Oleg; Wang, Yuesheng
  • Advanced Energy Materials, Vol. 7, Issue 21
  • DOI: 10.1002/aenm.201701189

Bonded-atom fragments for describing molecular charge densities
journal, January 1977


Effect of the damping function in dispersion corrected density functional theory
journal, March 2011

  • Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars
  • Journal of Computational Chemistry, Vol. 32, Issue 7
  • DOI: 10.1002/jcc.21759

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

Ions at the Air/Water Interface
journal, June 2002

  • Jungwirth, Pavel; Tobias, Douglas J.
  • The Journal of Physical Chemistry B, Vol. 106, Issue 25
  • DOI: 10.1021/jp020242g

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
journal, September 2007

  • VandeVondele, Joost; Hutter, Jürg
  • The Journal of Chemical Physics, Vol. 127, Issue 11
  • DOI: 10.1063/1.2770708

Many‐body effects in molecular dynamics simulations of Na + (H 2 O) n and Cl (H 2 O) n clusters
journal, August 1991

  • Perera, Lalith; Berkowitz, Max L.
  • The Journal of Chemical Physics, Vol. 95, Issue 3
  • DOI: 10.1063/1.460992

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997


Recent Advances in Molecular Simulations of Ion Solvation at Liquid Interfaces
journal, April 2006

  • Chang, Tsun-Mei; Dang, Liem X.
  • Chemical Reviews, Vol. 106, Issue 4
  • DOI: 10.1021/cr0403640

Energy‐structure relationships for microscopic solvation of anions in water clusters
journal, February 1994

  • Combariza, Jaime E.; Kestner, Neil R.; Jortner, Joshua
  • The Journal of Chemical Physics, Vol. 100, Issue 4
  • DOI: 10.1063/1.467231

The influence of the alkaline earth cations, magnesium, calcium, and barium on the dissolution kinetics of quartz
journal, August 1997


Full Valence Band Photoemission from Liquid Water Using EUV Synchrotron Radiation
journal, April 2004

  • Winter, B.; Weber, R.; Widdra, W.
  • The Journal of Physical Chemistry A, Vol. 108, Issue 14
  • DOI: 10.1021/jp030263q

A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities
journal, January 2005


Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

  • Adamo, Carlo; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 110, Issue 13
  • DOI: 10.1063/1.478522

Sea spray aerosol as a unique source of ice nucleating particles
journal, December 2015

  • DeMott, Paul J.; Hill, Thomas C. J.; McCluskey, Christina S.
  • Proceedings of the National Academy of Sciences, Vol. 113, Issue 21
  • DOI: 10.1073/pnas.1514034112

Effect of Halide Anions on the Structure and Dynamics of Water Next to an Alumina (0001) Surface
journal, May 2018

  • Tuladhar, Aashish; Piontek, Stefan M.; Frazer, Laszlo
  • The Journal of Physical Chemistry C, Vol. 122, Issue 24
  • DOI: 10.1021/acs.jpcc.8b03004

Local and Global Effects of Dissolved Sodium Chloride on the Structure of Water
journal, March 2017


Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
journal, July 2010

  • Guidon, Manuel; Hutter, Jürg; VandeVondele, Joost
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 8
  • DOI: 10.1021/ct1002225

THE EFFECT OF DISSOLVED ALKALI HALIDES ON THE RAMAN SPECTRUM OF WATER 1
journal, December 1961

  • Schultz, J. W.; Hornig, D. F.
  • The Journal of Physical Chemistry, Vol. 65, Issue 12
  • DOI: 10.1021/j100829a005

Hofmeister Phenomena: An Update on Ion Specificity in Biology
journal, January 2012

  • Lo Nostro, Pierandrea; Ninham, Barry W.
  • Chemical Reviews, Vol. 112, Issue 4
  • DOI: 10.1021/cr200271j

PACKMOL: A package for building initial configurations for molecular dynamics simulations
journal, October 2009

  • Martínez, L.; Andrade, R.; Birgin, E. G.
  • Journal of Computational Chemistry, Vol. 30, Issue 13
  • DOI: 10.1002/jcc.21224

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495

Density functional theory based molecular-dynamics study of aqueous chloride solvation
journal, December 2003

  • Heuft, J. M.; Meijer, E. J.
  • The Journal of Chemical Physics, Vol. 119, Issue 22
  • DOI: 10.1063/1.1624362

Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets
journal, July 2016

  • Miceli, Giacomo; Hutter, Jürg; Pasquarello, Alfredo
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 8
  • DOI: 10.1021/acs.jctc.6b00271

Bringing the ocean into the laboratory to probe the chemical complexity of sea spray aerosol
journal, April 2013

  • Prather, K. A.; Bertram, T. H.; Grassian, V. H.
  • Proceedings of the National Academy of Sciences, Vol. 110, Issue 19
  • DOI: 10.1073/pnas.1300262110

Quantum corrections to classical time-correlation functions: Hydrogen bonding and anharmonic floppy modes
journal, September 2004

  • Ramı́rez, Rafael; López-Ciudad, Telesforo; Kumar P., Padma
  • The Journal of Chemical Physics, Vol. 121, Issue 9
  • DOI: 10.1063/1.1774986

Assessing the properties of supercritical water in terms of structural dynamics and electronic polarization effects
journal, January 2020

  • Schienbein, Philipp; Marx, Dominik
  • Physical Chemistry Chemical Physics
  • DOI: 10.1039/C9CP05610F

The dissolution kinetics of quartz in aqueous mixed cation solutions
journal, November 1999


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


Electron Binding Energies of Aqueous Alkali and Halide Ions:  EUV Photoelectron Spectroscopy of Liquid Solutions and Combined Ab Initio and Molecular Dynamics Calculations
journal, May 2005

  • Winter, Bernd; Weber, Ramona; Hertel, Ingolf V.
  • Journal of the American Chemical Society, Vol. 127, Issue 19
  • DOI: 10.1021/ja042908l

The missing term in effective pair potentials
journal, November 1987

  • Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P.
  • The Journal of Physical Chemistry, Vol. 91, Issue 24
  • DOI: 10.1021/j100308a038

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


Effect of Functional and Electron Correlation on the Structure and Spectroscopy of the Al 2 O 3 (001)–H 2 O Interface
journal, April 2019

  • DelloStritto, Mark J.; Piontek, Stefan M.; Klein, Michael L.
  • The Journal of Physical Chemistry Letters, Vol. 10, Issue 9
  • DOI: 10.1021/acs.jpclett.9b00016

Saturation Behavior in X-ray Raman Scattering Spectra of Aqueous LiCl
journal, December 2013

  • Juurinen, Iina; Pylkkänen, Tuomas; Ruotsalainen, Kari O.
  • The Journal of Physical Chemistry B, Vol. 117, Issue 51
  • DOI: 10.1021/jp409528r