Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.; Mundy, Chistopher J.

doi:10.1063/1.4994912

Title: Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

Journal Article · Wed Jul 26 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4994912· OSTI ID:1430713

^[1]; Baer, Marcel D. ^[1]; Schenter, Gregory K. ^[1]; Mundy, Chistopher J. ^[2]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical Science Division
Univ. of Washington, Seattle, WA (United States). Dept. of Chemical Engineering

Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for models of electrolyte solution. In this paper, we provide definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation and isolate the effects of charge and cavitation, comparing to the Born (linear response) model. We show that using uncorrected Ewald summation leads to unphysical values for the single ion solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. Finally, this suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); PNNL Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC05-76RL01830; AC02-05CH11231

OSTI ID:: 1430713

Alternate ID(s):: OSTI ID: 1372714

Report Number(s):: PNNL-SA-123710; TRN: US1802921

Journal Information:: Journal of Chemical Physics, Vol. 147, Issue 16; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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Cited by: 42 works

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Humidity effect on ion behaviors of moisture-driven CO ₂ sorbents Shi, Xiaoyang; Xiao, Hang; Liao, Xiangbiao The Journal of Chemical Physics, Vol. 149, Issue 16 https://doi.org/10.1063/1.5027105	journal	October 2018
Communication: Inside the water wheel: Intrinsic differences between hydrated tetraphenylphosphonium and tetraphenylborate ions Leśniewski, Mateusz; Śmiechowski, Maciej The Journal of Chemical Physics, Vol. 149, Issue 17 https://doi.org/10.1063/1.5056237	journal	November 2018
Ion hydration free energies and water surface potential in water nano drops: The cluster pair approximation and the proton hydration Gibbs free energy in solution Houriez, Céline; Réal, Florent; Vallet, Valérie The Journal of Chemical Physics, Vol. 151, Issue 17 https://doi.org/10.1063/1.5109777	journal	November 2019
Electromechanics of the liquid water vapour interface. Zhang, Chao; Sprik, Michiel Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.48749	text	January 2020
Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder Duignan, Timothy T.; Schenter, Gregory K.; Fulton, John L. Universität Regensburg https://doi.org/10.5283/epub.45957	text	January 2020
Interfacial ion solvation: Obtaining the thermodynamic limit from molecular simulations Cox, Stephen J.; Geissler, Phillip L. arXiv https://doi.org/10.48550/arxiv.1801.00810	text	January 2018
Electromechanics of the liquid water vapour interface Zhang, Chao; Sprik, Michiel arXiv https://doi.org/10.48550/arxiv.1912.10540	text	January 2019

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