Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 17, Issue 1, Pages 315-321Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.0c00871
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Two different potentials, the modified TraPPE-UA model and the modified GAFF model, are tested for temperature-dependent properties of PEO, with the TraPPE-UA model found to be more accurate in reproducing experimental properties.
Two different potentials, the modified TraPPE-UA model of Fischer, J. et al. [J. Phys. Chem. B 2008, 112, 2388-2398] and the modified general AMBER force-field (GAFF) model of Barbosa, N. S. V. et al. [J. Mol. Model. 2017, 23, 194] are tested for a variety of temperature-dependent properties for neat and aqueous solutions for small poly(oxyethylene) (PEO) oligomers and larger polymers. A set of charges for PEO of arbitrary size is adapted for the modified GAFF model. Both models accurately reproduce experimental properties, but we find that the modified TraPPE-UA model is more accurate.
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