聚乙二醇醚的原子势分析。
Analysis of Atomistic Potentials for Poly(ethylene glycol) Ethers.
机构信息
Department of Chemistry, University of New Orleans, New Orleans, Louisiana 70148, United States.
出版信息
J Chem Theory Comput. 2021 Jan 12;17(1):315-321. doi: 10.1021/acs.jctc.0c00871. Epub 2020 Dec 1.
Two different potentials, the modified TraPPE-UA model of Fischer, J. [ 2008, 112, 2388-2398] and the modified general AMBER force-field (GAFF) model of Barbosa, N. S. V. [ 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.
两种不同的势能，即 Fischer 的改进 TraPPE-UA 模型[2008,112,2388-2398]和 Barbosa, N. S. V. 的改进通用 AMBER 力场（GAFF）模型[2017,23,194]，被用于测试各种温度相关性质，包括纯溶液和水相中小聚氧乙烯（PEO）低聚物和较大聚合物的性质。PEO 的一组任意大小的电荷被改编为改进的 GAFF 模型。这两种模型都能准确地再现实验性质，但我们发现改进的 TraPPE-UA 模型更为准确。
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