Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion

Chaudhari, Mangesh I.; Nair, Jijeesh R.; Pratt, Lawrence R.; Soto, Fernando A.; Balbuena, Perla B.; Rempe, Susan B.

doi:10.1021/acs.jctc.6b00824

Title: Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion

Journal Article · Fri Oct 21 00:00:00 EDT 2016 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.6b00824· OSTI ID:1339276

Chaudhari, Mangesh I. ^[1]; Nair, Jijeesh R. ^[2]; Pratt, Lawrence R. ^[3]; Soto, Fernando A. ^[4]; Balbuena, Perla B. ^[4]; Rempe, Susan B. ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Politecnico di Torino, Turin (Italy)
Tulane Univ., New Orleans, LA (United States)
Texas A & M Univ., College Station, TX (United States)

Lithium-ion solvation and diffusion properties in ethylene carbonate (EC) and propylene carbonate (PC) were studied by molecular simulation, experiments, and electronic structure calculations. Studies carried out in water provide a reference for interpretation. Classical molecular dynamics simulation results are compared to ab initio molecular dynamics to assess nonpolarizable force field parameters for solvation structure of the carbonate solvents. Quasi-chemical theory (QCT) was adapted to take advantage of fourfold occupancy of the near-neighbor solvation structure observed in simulations and used to calculate solvation free energies. The computed free energy for transfer of Li⁺ to PC from water, based on electronic structure calculations with cluster-QCT, agrees with the experimental value. The simulation-based direct-QCT results with scaled partial charges agree with the electronic structure-based QCT values. The computed Li⁺/PF₆^- transference numbers of 0.35/0.65 (EC) and 0.31/0.69 (PC) agree well with NMR experimental values of 0.31/0.69 (EC) and 0.34/0.66 (PC) and similar values obtained here with impedance spectroscopy. These combined results demonstrate that solvent partial charges can be scaled in systems dominated by strong electrostatic interactions to achieve trends in ion solvation and transport properties that are comparable to ab initio and experimental results. Thus, the results support the use of scaled partial charges in simple, nonpolarizable force fields in future studies of these electrolyte solutions.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1339276

Report Number(s):: SAND-2017-0023J; 650174

Journal Information:: Journal of Chemical Theory and Computation, Vol. 12, Issue 12; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 59 works

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