Hydrogen permeation into pipeline sealing rubber: A molecular dynamics simulation

IF 8.1 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy Pub Date : 2025-06-05 DOI:10.1016/j.ijhydene.2025.06.004

Mengru Fang , Xiong Xiao , Yu Yang , Shenbin Xiao , Li Mo , Jinzhu Chen , Chao Chen

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引用次数: 0

Abstract

Rubbers serve as essential pipeline sealing components, necessitating exceptional gas barrier properties to mitigate hydrogen permeation. This study uses molecular dynamics (MD) simulations to analyze hydrogen permeation into pipeline sealing rubbers (NBR, HNBR, EPDM), developing molecular models via geometry optimization and annealing based on the algorithm of Steepest descent, ABNR, and Quasi-Newton. The models are validated with ≤3.03 % errors. Besides, using Grand Canonical Monte Carlo (GCMC) and Einstein relation, solubility and diffusion coefficients are derived, revealing HNBR exhibits the lowest permeability. Temperature and pressure analysis shows HNBR's permeability is least affected by operational conditions. Fractional free volume analysis indicates tighter polymer chains in HNBR restrict hydrogen diffusion. Findings highlight HNBR as the optimal sealing material among these three rubbers for hydrogen pipelines due to its superior resistance to permeation under varying temperatures and pressures, making it advantageous for mitigating hydrogen ingress.

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氢气渗入管道密封橡胶：分子动力学模拟

橡胶作为重要的管道密封部件，需要特殊的气体阻隔性能来减轻氢气的渗透。本研究利用分子动力学（MD）模拟方法分析了氢气在管道密封橡胶（NBR、HNBR、EPDM）中的渗透，并基于最速下降、ABNR和准牛顿算法，通过几何优化和退火建立了分子模型。模型的误差≤3.03%。此外，利用大正则蒙特卡罗（GCMC）和爱因斯坦关系，推导了溶解度系数和扩散系数，表明HNBR具有最低的渗透率。温度和压力分析表明，HNBR的渗透率受工况影响最小。分数自由体积分析表明，HNBR中更紧密的聚合物链限制了氢的扩散。研究结果表明，在这三种橡胶中，HNBR是氢气管道的最佳密封材料，因为它在不同温度和压力下具有优异的耐渗透性能，有利于减少氢气的进入。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

International Journal of Hydrogen Energy 工程技术-环境科学

CiteScore

13.50

自引率

25.00%

发文量

3502

审稿时长

60 days

期刊介绍： The objective of the International Journal of Hydrogen Energy is to facilitate the exchange of new ideas, technological advancements, and research findings in the field of Hydrogen Energy among scientists and engineers worldwide. This journal showcases original research, both analytical and experimental, covering various aspects of Hydrogen Energy. These include production, storage, transmission, utilization, enabling technologies, environmental impact, economic considerations, and global perspectives on hydrogen and its carriers such as NH3, CH4, alcohols, etc. The utilization aspect encompasses various methods such as thermochemical (combustion), photochemical, electrochemical (fuel cells), and nuclear conversion of hydrogen, hydrogen isotopes, and hydrogen carriers into thermal, mechanical, and electrical energies. The applications of these energies can be found in transportation (including aerospace), industrial, commercial, and residential sectors.