玻璃态聚醚酰亚胺中水分子扩散输运动力学的分子解释

A Molecular Interpretation of the Dynamics of Diffusive Mass Transport of Water within a Glassy Polyetherimide.

机构信息

Department of Chemical Sciences, University of Naples Federico II, Via Cintia, Complesso Monte S. Angelo, 80126 Napoli, Italy.

Graduate School of Organic Materials Science, Yamagata University, 4-3-16 Jonan, Yonezawa, Yamagata 992-8510, Japan.

出版信息

Int J Mol Sci. 2021 Mar 12;22(6):2908. doi: 10.3390/ijms22062908.

DOI:10.3390/ijms22062908

PMID:33809376

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7998539/

Abstract

The diffusion process of water molecules within a polyetherimide (PEI) glassy matrix has been analyzed by combining the experimental analysis of water sorption kinetics performed by FTIR spectroscopy with theoretical information gathered from Molecular Dynamics simulations and with the expression of water chemical potential provided by a non-equilibrium lattice fluid model able to describe the thermodynamics of glassy polymers. This approach allowed us to construct a convincing description of the diffusion mechanism of water in PEI providing molecular details of the process related to the effects of the cross- and self-hydrogen bonding established in the system on the dynamics of water mass transport.

摘要

通过将通过傅里叶变换红外光谱法进行的水分吸附动力学实验分析与分子动力学模拟获得的理论信息以及能够描述玻璃态聚合物热力学的非平衡晶格流体模型提供的水分化学势表达式相结合，分析了水分子在聚醚酰亚胺（PEI）玻璃基质中的扩散过程。这种方法使我们能够对 PEI 中水分子的扩散机制进行令人信服的描述，提供与体系中形成的氢键相互作用和自相互作用对水质量输运动力学的影响相关的过程的分子细节。