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Evaluation and Refinement of the General AMBER Force Field for Nineteen Pure Organic Electrolyte Solvents

  • Yushan Zhang
    Yushan Zhang
    Department of Chemical and Biomolecular Engineering, University of Notre Dame, 182 Fitzpatrick Hall, Notre Dame, Indiana 46556, United States
    More by Yushan Zhang
  • Yong Zhang
    Yong Zhang
    Department of Chemical and Biomolecular Engineering, University of Notre Dame, 182 Fitzpatrick Hall, Notre Dame, Indiana 46556, United States
    More by Yong Zhang
  • Mark J. McCready
    Mark J. McCready
    Department of Chemical and Biomolecular Engineering, University of Notre Dame, 182 Fitzpatrick Hall, Notre Dame, Indiana 46556, United States
  • , and 
  • Edward J. Maginn*
    Edward J. Maginn
    Department of Chemical and Biomolecular Engineering, University of Notre Dame, 182 Fitzpatrick Hall, Notre Dame, Indiana 46556, United States
    *E-mail: [email protected]. Phone: +1-574-631-5687. Fax: +1-574-631-8366.
Cite this: J. Chem. Eng. Data 2018, 63, 9, 3488–3502
Publication Date (Web):August 23, 2018
https://doi.org/10.1021/acs.jced.8b00382
Copyright © 2018 American Chemical Society

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    Abstract

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    The performance of the general AMBER force field (GAFF) was evaluated by computing the density (ρ), dielectric constant (ε), viscosity (η), and enthalpy of vaporization (ΔHvap) for 19 different organic solvents at 298 K and 1 atm. The force field performed very well for liquid densities, with deviations from experiment averaging around 3%. The performance of the force field was much worse for the other properties, with average absolute deviations of 10% for ΔHvap, 35% for ε, and 132% for η. A set of modified GAFF parameters were developed for each fluid using an optimization procedure to uniformly scale the Lennard-Jones parameters and partial charges. The modified parameters generally yielded more accurate properties than the original GAFF model, though discrepancies still remained for some liquids. Since these properties depend on the parameters of this class of force field in a complex and nonadditive manner, it is unlikely that any combination of parameters will yield a very high accuracy for all four properties. In particular, obtaining accurate dielectric constants and viscosities without compromising the liquid density or enthalpy of vaporization may require the use of a polarizable force field.

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jced.8b00382.

    • List of calculated dipole moments; fitted linear regression coefficients of density for each molecule; a link to the LAMMPS postprocessing codes to calculate dielectric constant and viscosity; sample LAMMPS input files for 1,2-dimethoxyethane (DME) (PDF)

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