Multiscale molecular modeling of structural properties of amorphous perfluoro-poly(ethylene oxide)

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2025-06-01 Epub Date: 2025-04-04 DOI:10.1016/j.comptc.2025.115228

Kanjana Sirirak, Visit Vao-soongnern

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Abstract

Multiscale molecular modeling was developed to characterize amorphous structures of perfluoro-poly(ethylene oxide), PF-PEO, in comparison to normal poly(ethylene oxide), N-PEO. The rotational isomeric state (RIS) models derived from ab initio calculation and the Lennard-Jones (LJ) potential energy with the proposed parameters were employed to treat the intramolecular and non-bonded interaction of coarse-grained (CG) models These CG models can be equilibrated effectively by the Monte Carlo (MC) algorithm. Fully atomistic models of amorphous PF-PEO and N-PEO structures can be successfully generated via the reverse-mapping procedure. Compared to N-PEO, PF-PEO tends to have a smaller chain dimension with increased amplitudes of gauche conformation in CC bonds although a significantly large fraction of trans conformation in OC and CO bonds. The amorphous structure of PF-PEO exhibits a larger separation of the atom-pair correlation function and a lower amplitude of solubility parameter. The predicted X-ray scatterings are provided for comparison with experiments.

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非晶态全氟聚环氧乙烷结构性质的多尺度分子模拟

建立了多尺度分子模型来表征全氟聚环氧乙烷（PF-PEO）的非晶结构，并与普通聚环氧乙烷（N-PEO）进行了比较。采用从头计算导出的旋转异构态（RIS）模型和具有上述参数的Lennard-Jones （LJ）势能来处理粗粒（CG）模型的分子内和非键相互作用，这些CG模型可以通过蒙特卡罗（MC）算法有效地平衡。通过反向映射程序，可以成功地生成非晶PF-PEO和N-PEO结构的全原子模型。与N-PEO相比，PF-PEO的链尺寸更小，CC键的间扭构象振幅增加，而OC和CO键的反式构象比例显著增加。PF-PEO的非晶结构表现出较大的原子对相关函数分离和较低的溶解度参数振幅。给出了预测的x射线散射与实验的比较。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.