弹性体
氢
材料科学
天然橡胶
化学工程
体积热力学
丙烷
溶解度
复合材料
化学
热力学
有机化学
物理
工程类
作者
M. Wilson,Amalie L. Frischknecht
标识
DOI:10.1016/j.ijhydene.2022.03.015
摘要
High-pressure storage and cyclic (de)pressurization of hydrogen gas is known to result in degradation and failure of gas canisters, hoses, linings, and O-rings as the relatively small hydrogen molecule can readily permeate most materials. Hence, identifying material compositions that are less susceptible to hydrogen-induced damage is of significant importance to the hydrogen energy infrastructure. Here, we use classical atomistic molecular dynamics simulations to study hydrogen exposed ethylene-propylene-diene monomer (EPDM) rubber, an elastomer typically used in O-rings. We make chemical modifications to the model by adjusting the crosslink density and report on gas solubility, diffusivity, and molecular restructuring in response to rapid decompression. Our simulations indicate that increases in crosslink density can reduce volumetric expansion during decompression and result in smaller free volume pore sizes. However, these favorable properties for sealing materials come with a tradeoff. At pressure, crosslinks introduce extra free volume, providing potential sites for gas localization, the precursor to cavitation-induced failure.
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