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Title: Anti-Coulomb ion-ion interactions: A theoretical and computational study

Journal Article · · Physical Review Research
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The free energy of ion solvation can be decomposed into enthalpic and entropic contributions. This helps one to understand the connection between the dielectric properties and the underlying forces. We present a simple linear-response model of screened charge interactions that provides an alternative understanding of solvation barriers. Moreover, it explains the “anti-Coulomb” interactions (attraction between like-charged ions and repulsion between opposite-charged ions) observed in both simulations and experiments. We show that this is a universal behavior associated to the nonlocal response function of any dielectric or metallic systems. Published by the American Physical Society 2024

Sponsoring Organization:
USDOE
Grant/Contract Number:
SC0019394
OSTI ID:
2406091
Journal Information:
Physical Review Research, Journal Name: Physical Review Research Journal Issue: 3 Vol. 6; ISSN 2643-1564; ISSN PPRHAI
Publisher:
American Physical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (59)

THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method journal October 1992
“Overscreening” in a polar liquid as a result of coupling between polarization and density fluctuations journal January 1997
Electrolyte solutions: from thermodynamic and transport property models to the simulation of industrial processes journal March 2002
Toward understanding the role of the electric double layer structure and electrolyte effects on well-defined interfaces for electrocatalysis journal April 2022
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales journal February 2022
A polarizable model of water for molecular dynamics simulations of biomolecules journal January 2006
A theory for like-charge attraction of polarizable ions journal May 2020
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers journal September 2015
High-Resolution Coarse-Grained Model of Hydrated Anion-Exchange Membranes that Accounts for Hydrophobic and Ionic Interactions through Short-Ranged Potentials journal December 2016
Marcus Theory of Ion-Pairing journal July 2017
Electrostatic Self-Assembly: Understanding the Significance of the Solvent journal January 2018
Free Energy Profile of NaCl in Water: First-Principles Molecular Dynamics with SCAN and ωB97X-V Exchange–Correlation Functionals journal January 2018
Electron Trapping and Ion Leaching at the Li-Modified Quartz–Water Interface journal November 2020
Effect of Polymer Architecture on the Nanophase Segregation, Ionic Conductivity, and Electro-Osmotic Drag of Anion Exchange Membranes journal March 2019
Surface Structure at the Ionic Liquid−Electrified Metal Interface journal March 2008
Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field journal January 2010
The missing term in effective pair potentials journal November 1987
A theoretical study of like ion pairs in solution journal May 1990
Chloride ion pairs in water journal September 1987
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids journal January 1996
Hydration of Sodium, Potassium, and Chloride Ions in Solution and the Concept of Structure Maker/Breaker journal December 2007
A Coarse-Grained Model of DNA with Explicit Solvation by Water and Ions journal January 2011
Interionic Hydration Structures of NaCl in Aqueous Solution: A Combined Study of Quantum Mechanical Cluster Calculations and QM/EFP-MD Simulations journal December 2012
Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations journal July 2008
Dissociation of salts in water under pressure journal June 2020
Dissolving salt is not equivalent to applying a pressure on water journal February 2022
A charge-dependent long-ranged force drives tailored assembly of matter in solution journal March 2024
Progress in the theory of electrostatic interactions between charged particles journal January 2016
Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations journal January 2020
Perturbation of water structure due to monovalent ions in solution journal January 2007
Electrostatic models in the theory of solutions journal January 1976
Statistical Mechanics of Fluid Mixtures journal May 1935
A general purpose model for the condensed phases of water: TIP4P/2005 journal December 2005
Water mediated attraction between repulsive ions: A cluster-based simulation approach journal October 2006
Computing accurate potentials of mean force in electrolyte solutions with the generalized gradient-augmented harmonic Fourier beads method journal January 2008
Coarse-grained ions without charges: Reproducing the solvation structure of NaCl in water using short-ranged potentials journal July 2009
Dissociation of NaCl in water from ab initio molecular dynamics simulations journal March 2010
Electrostatic analysis of the interactions between charged particles of dielectric materials journal July 2010
Comparison of simple potential functions for simulating liquid water journal July 1983
Na + –Na + and Cl − –Cl − ion pairs in water: Mean force potentials by constrained molecular dynamics journal August 1991
On the correlation between like ion pairs in water journal March 1992
Attraction between like-charged monovalent ions journal May 2012
Potentials of mean force of simple ions in ambient aqueous solution. I. Three-dimensional reference interaction site model approach journal June 2000
Potentials of mean force of simple ions in ambient aqueous solution. II. Solvation structure from the three-dimensional reference interaction site model approach, and comparison with simulations journal June 2000
Electrostatic force between a charged sphere and a planar surface: A general solution for dielectric materials journal February 2014
Inhomogeneous screening near the dielectric interface journal April 2016
TRAVIS—A free analyzer for trajectories from molecular simulation journal April 2020
Role of water model on ion dissociation at ambient conditions journal May 2021
The structure, dynamics and solvation mechanisms of ions in water from long time molecular dynamics simulations: a case study of CaCl 2 (aq) aqueous solutions journal December 2008
The electrostatic image potential in metal semiconductor junctions journal April 1971
The Ionization of Hydrogen in Metals journal August 1950
Total dielectric function: Algebraic sign, electron-lattice response, and superconductivity journal August 1988
Short-range correlation in the uniform electron gas: Extended Overhauser model journal September 2001
Pair distribution function of the spin-polarized electron gas: A first-principles analytic model for all uniform densities journal October 2002
Simple physical picture of the Overhauser screened electron-electron interaction journal January 2004
Pair-correlation function of an electron gas journal November 1995
Dynamics of Electrolyte Solutions journal October 1980
Electrolyte Solutions at Equilibrium journal October 1981
Dielectric Characteristics, Electrical Conductivity and Solvation of Ions in Electrolyte Solutions journal September 2021

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