A force field of Li+, Na+, K+, Mg2+, Ca2+, Cl−, and SO42− in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions-Reference-Cited by-同舟云学术

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A force field of Li+, Na+, K+, Mg2+, Ca2+, Cl−, and SO42− in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions

Published:2019-10-07 Issue:13 Volume:151 Page:134504
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Zeron I. M.¹^ORCID,Abascal J. L. F.¹^ORCID,Vega C.¹^ORCID

Affiliation:

1. Depto. Química Física, Fac. Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid, Spain

Funder

Consejo Nacional de Ciencia y Tecnologia

Ministerio de Economia y Competitividad

Universidad Complutense de Madrid

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.5121392

Reference120 articles.

1. Recent progress in the molecular simulation of thermodynamic properties of aqueous electrolyte solutions

2. Energy component analysis for dilute aqueous solutions of lithium(1+), sodium(1+), fluoride(1-), and chloride(1-) ions

3. Free energy of ionic hydration: Analysis of a thermodynamic integration technique to evaluate free energy differences by molecular dynamics simulations

4. Ion-water interaction potentials derived from free energy perturbation simulations

5. Development of nonadditive intermolecular potentials using molecular dynamics: Solvation of Li+ and F− ions in polarizable water

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