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Development of an AMBER-compatible transferable force field for poly(ethylene glycol) ethers (glymes)

Journal of Molecular Modeling volume 23, Article number: 194 (2017) Cite this article

Abstract

An all-atom force field consistent with the general AMBER force field (GAFF) format for poly(ethylene glycol) dimethyl ether (diglyme or G2) was developed by fitting to experimental liquid densities and dielectric constants. Not surprisingly, the new force field gives excellent agreement with experimental liquid phase densities and dielectric constants over a wide temperature range. Other dynamic and thermodynamic properties of liquid G2 such as its self-diffusion coefficient, shear viscosity, and vaporization enthalpy were also calculated and compared to experimental data. For all of the properties studied, the performance of the proposed new force field is better than that of the standard GAFF force field. The force field parameters were transferred to model two other poly(ethylene glycol) ethers: monoglyme (G1) and tetraglyme (G4). The predictive ability of the modified force field for G1 and G4 was significantly better than that of the original GAFF force field. The proposed force field provides an alternative option for the simulation of mixtures containing glymes using GAFF-compatible force fields, particularly for electrochemical applications. The accuracy of a previously published force field based on the OPLS-AA format and the accuracies of two modified versions of that force field were also examined for G1, G2, and G4. It was found that the original OPLS-AA force field is superior to the modified versions of it, and that it has a similar accuracy to the proposed new GAFF-compatible force field.

Transferability of an AMBER-compatible force field parameterized for G2 to other glymes

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Acknowledgments

N.S.V. Barbosa, E.R.A. Lima, and F.W. Tavares are grateful to several Brazilian agencies—the National Counsel of Technological and Scientific Development (CNPq) and the Carlos Chagas Filho Foundation for Research Support in the State of Rio de Janeiro (FAPERJ)—for financial support. Computational resources were provided by the Center for Research Computing (CRC) at the University of Notre Dame. Y. Zhang and E. Maginn are supported by the U.S. Department of Energy, Basic Energy Science, Joint Center for Energy Storage Research under contract no. DE-AC02-06CH11357.

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Authors and Affiliations

  1. Programa de Pós-graduação em Engenharia Química, Universidade do Estado do Rio de Janeiro, Rio de Janeiro, RJ, 20550-013, Brazil

    Nathalia S. V. Barbosa & Eduardo R. A. Lima

  2. Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN, 46556, USA

    Yong Zhang & Edward J. Maginn

  3. Joint Center for Energy Storage Research, University of Notre Dame, Notre Dame, IN, 46556, USA

    Yong Zhang & Edward J. Maginn

  4. Escola de Química, Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ, 21941-909, Brazil

    Frederico W. Tavares

  5. Programa de Engenharia Química, COPPE, Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ, 21941-914, Brazil

    Frederico W. Tavares

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  1. Nathalia S. V. Barbosa
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  2. Yong Zhang
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  3. Eduardo R. A. Lima
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Correspondence to Frederico W. Tavares or Edward J. Maginn.

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Barbosa, N.S.V., Zhang, Y., Lima, E.R.A. et al. Development of an AMBER-compatible transferable force field for poly(ethylene glycol) ethers (glymes). J Mol Model 23, 194 (2017). https://doi.org/10.1007/s00894-017-3355-3

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  • DOI: https://doi.org/10.1007/s00894-017-3355-3

Keywords

  • Glymes
  • Transferability
  • General AMBER force field
  • Dielectric constant