10 K~50 K液氦温区活性炭吸附氢气特性的分子动力学模拟计算  

Molecular Dynamics Simulation of Hydrogen Adsorption Characteristics on Activated Carbon at Liquid Helium Temperatures Ranging from 10 K to 50 K

作　　者：连振午 朱仁胜[1] 陈长琦[1] 谢远来 LIAN Zhenwu;ZHU Rensheng;CHEN Changqi;XIE Yuanlai(School of Mechanical Engineering,Hefei University of Technology,Hefei 230009,China;Institute of Plasma Physics,Hefei Institute of Physical Science,CAS,Hefei 230031,China)

机构地区：[1]合肥工业大学机械工程学院,合肥230009 [2]中国科学院合肥物质科学研究院等离子体物理研究所,合肥230031

出　　处：《真空科学与技术学报》2025年第3期189-196,共8页Chinese Journal of Vacuum Science and Technology

基　　金：国家重大科技基础设施项目(2018-000052-73-01-001228)。

摘　　要：文章基于石墨片微元构建了四种不同孔径结构的活性炭模型,采用巨正则蒙特卡罗方法(GCMC)和分子动力学方法(MD)对10 K~50 K温区不同孔径的活性炭结构模型对氢气的吸附特性进行了模拟研究。通过对吸附位点、径向分布函数和均方位移的分析研究得到了活性炭吸附氢气过程的行为特征,同时探讨了吸附量、吸附热随温度与压强变化的规律。研究结果表明,活性炭主要以单分子层吸附形式吸附氢气;温度升高,吸附量和吸附热逐渐降低;压强低于100 kPa,吸附速率较大,当超过100 kPa时,吸附量逐渐趋于动态平衡,揭示了低温下活性炭吸附氢气的物理机制。为未来聚变堆N-NBI系统低温抽气阵列吸附氢气性能的优化提供了理论参考。Based on graphite microelement,four activated carbon models with different pore structures were constructed.Grand canonical Monte Carlo(GCMC)and molecular dynamics(MD)simulations were applied to investigate the hydrogen adsorption behavior of these models within a temperature range of 10 K to 50 K.Adsorption sites,radial distribution functions,and mean square displacements were analyzed to gain insights into this process.The adsorption behavior of hydrogen on activated carbon was analyzed.Additionally,the changes in adsorption capacity and heat under varying temperatures and pressures were analyzed.The findings indicate that activated carbon mainly adsorbs hydrogen in the form of monolayer adsorption.As the temperature increases,both the adsorption amount and heat gradually decrease.At pressures under 100 kPa,the adsorption rate increases,while saturation is observed at pressures exceeding 100 kPa.The findings provide insight into the physical mechanisms of low-temperature hydrogen adsorption on activated carbon and offer a theoretical foundation for improving hydrogen adsorption performance of the low-temperature pumping arrays in future fusion reactor N-NBI systems.

关 键 词：活性炭 巨正则蒙特卡洛 径向分布函数 吸附等温线 

分 类 号：TQ424.1[化学工程]