Real single ion solvation free energies with quantum mechanical simulation

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

doi:10.1039/c7sc02138k

Title: Real single ion solvation free energies with quantum mechanical simulation

Journal Article · Tue Jul 04 00:00:00 EDT 2017 · Chemical Science

DOI:https://doi.org/10.1039/c7sc02138k· OSTI ID:1390418

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

Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Single ion solvation free energies are one of the most important properties of electrolyte solutions and yet there is ongoing debate about what these values are. Only the values for neutral ion pairs are known. Here, we use DFT interaction potentials with molecular dynamics simulation (DFT-MD) combined with a modified version of the quasi-chemical theory (QCT) to calculate these energies for the lithium and fluoride ions. A method to correct for the error in the DFT functional is developed and very good agreement with the experimental value for the lithium fluoride pair is obtained. Moreover, this method partitions the energies into physically intuitive terms such as surface potential, cavity and charging energies which are amenable to descriptions with reduced models. Here, our research suggests that lithium's solvation free energy is dominated by the free energetics of a charged hard sphere, whereas fluoride exhibits significant quantum mechanical behavior that cannot be simply described with a reduced model.

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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)

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1390418

Report Number(s):: PNNL-SA-123711; CSHCBM; KC0301050

Journal Information:: Chemical Science, Vol. 8, Issue 9; ISSN 2041-6520

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 56 works

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