中国塑料2024，Vol.38Issue(8)：62-68,7.DOI:10.19491/j.issn.1001-9278.2024.08.010
IV型储氢气瓶内衬材料聚酰胺6氢渗透行为的分子模拟研究
Molecular simulation of hydrogen permeation behavior of polyamide 6 liner material for type IV hydrogen storage cylinder
摘要
Abstract
In this work,the permeability of hydrogen in the polymer polyamide 6(PA6)was studied by molecular simula-tion methods at different temperatures(30,40,60 and 80℃)and pressures(82,87.5,98 and 103 MPa).Meanwhile,the permeability mechanism of hydrogen was analyzed.The results indicated that as the temperature increases,the ad-sorption heat and free volume fraction gradually increases,the thermal motion intensifies and the molecular motion space increases.And the solubility,diffusion and permeability coefficient of hydrogen in PA6 all increase.At a pressure of 103 MPa,increasing the temperature has the greatest impact on the permeability coefficient,which increases by 88.3%.With the increase of pressure,the interaction between hydrogen and PA6 molecular chains decreases and the free volume fraction decreases,so the solubility,diffusion and permeability coefficient of hydrogen in PA6 all show a downward trend.When the temperature was 60℃,the pressure had the most significant influence on the permeability coefficient,which de-creased by 38.6%.The permeation mechanism of hydrogen in PA6 includes the aggregation adsorption process in the low potential energy region and the diffusion process of intra-cavity vibration-inter-cavity transition formed in the free vol-ume.With the increase of temperature,the movement of hydrogen molecules becomes active and there are more inter-cavity jumps.When the pressure increases,the change is opposite.关键词
聚酰胺6/氢气/扩散/吸附/渗透/分子模拟Key words
polyamide 6/hydrogen/diffusion/adsorption/permeation/molecular simulation分类
化学化工引用本文复制引用
张学敏,翟丽珍,李厚补,齐国权,黄尚彬,张冬娜,杨志锋,张晓宇..IV型储氢气瓶内衬材料聚酰胺6氢渗透行为的分子模拟研究[J].中国塑料,2024,38(8):62-68,7.基金项目
国家自然科学基金面上项目(52274069) （52274069）
陕西省重点研发计划(2023-YBGY-177) （2023-YBGY-177）
大学生创新创业训练计划项目(X202210710582) （X202210710582）
