Analysis of Atomistic Potentials for Poly(ethylene glycol) Ethers

摘要

Two different potentials, the modified TraPPE-UA model of Fischer, J. [ J. Phys. Chem. B 2008, 112 , 2388–2398] and the modified general AMBER force-field (GAFF) model of Barbosa, N. S. V. [ 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.