全原子分子动力学模拟环氧树脂中仲叔胺对水动力学的影响

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-05-21 DOI:10.1016/j.chemphys.2025.112766

Yuji Higuchi , Yasuyuki Nakamura , Masanobu Naito , Yoshihisa Fujii

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引用次数: 0

摘要

采用全原子分子动力学模拟研究了环氧树脂中胺周围的水动力学。与叔胺基环氧树脂相比，在仲胺基环氧树脂中，水分子的旋转弛豫和平移扩散速度较慢。这与实验准弹性中子散射结果定性一致，证明了模拟的有效性。叔胺的水团簇形成加速了水的旋转弛豫，而仲胺对水分子的吸引力略强于叔胺，阻止了水形成大团簇，减缓了水的平移扩散。

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Influences of secondary and tertiary amines in epoxy resins on water dynamics by all-atomic molecular dynamics simulations

All-atomic molecular dynamics simulations were conducted to elucidate the water dynamics around amines in epoxy resins. The rotational relaxation and translational diffusion of water molecules were slow in an epoxy resin based on a secondary amine, compared with those in one based on a tertiary amine. This qualitatively agrees with experimental quasielastic neutron scattering results, demonstrating the validity of the simulations. For the tertiary amine, water cluster formation accelerated the rotational relaxation of water, while the secondary amines attracted water molecules slightly more strongly than tertiary amines, preventing water from forming large clusters and slowing down translational diffusion.

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.