Accurate Calculation of Solvation Properties of Lithium Ions in Nonaqueous Solutions

We perform all-atom molecular dynamics simulations of lithium triflate in 1,2-dimethoxyethane using six different literature force fields. This system is representative of many experimental studies of lithium salts in solvents and polymers. We show that multiple historically common force fields for...

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Bibliographic Details
Published in:The journal of physical chemistry. B 2023-09, Vol.127 (37), p.8002-8008
Main Authors: Vigil, Daniel L., Stevens, Mark J., Frischknecht, Amalie L.
Format: Article
Language:English
Subjects:
B: Liquids
Chemical and Dynamical Processes in Solution
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ions
lithium
molecular mechanics
oxygen
solvation
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Summary:We perform all-atom molecular dynamics simulations of lithium triflate in 1,2-dimethoxyethane using six different literature force fields. This system is representative of many experimental studies of lithium salts in solvents and polymers. We show that multiple historically common force fields for lithium ions give qualitatively incorrect results when compared with those from experiments and quantum chemistry calculations. We illustrate the importance of correctly selecting force field parameters and give recommendations on the force field choice for lithium electrolyte applications.
ISSN:1520-6106
1520-5207
DOI:10.1021/acs.jpcb.3c05591