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Updated: Aug 9, 2026

Solid-state Graft Copolymer Electrolytes for Lithium Battery Applications
Published on: August 12, 2013
Development of many-body polarizable force fields for Li-battery components: 1. Ether, alkane, and carbonate-based
1Department of Materials Science & Engineering, University of Utah, Salt Lake City, Utah 84112, USA. borodin@eng.utah.edu
Abstract:
Classical many-body polarizable force fields were developed for n-alkanes, perflouroalkanes, polyethers, ketones, and linear and cyclic carbonates on the basis of quantum chemistry dimer energies of model compounds and empirical thermodynamic liquid-state properties. The dependence of the electron correlation contribution to the dimer binding energy on basis-set size and level of theory was investigated as a function of molecular separation for a number of alkane, ether, and ketone dimers. Molecular dynamics (MD) simulations of the force fields accurately predicted structural, dynamic, and transport properties of liquids and unentangled polymer melts. On average, gas-phase dimer binding energies predicted with the force field were between those from MP2/aug-cc-pvDz and MP2/aug-cc-pvTz quantum chemistry calculations.
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