碳气凝胶储氢性能的理论研究  

Theoretical Study on Hydrogen Storage Properties of Carbon Aerogels

作　　者：任娟[1] 张宁超[2] 刘萍萍 REN Juan;ZHANG Ningchao;LIU Pingping(School of Science,Xi’an Technological University,Xi’an,Shanxi 710021,China;College of Electronics and Information Engineering,Xi’an,Shanxi 710021,China;College of Materials and Engineering,Yangtze Normal University,Chongqing 408000,China)

机构地区：[1]西安工业大学理学院,陕西西安710021 [2]西安工业大学电子信息科学与技术学院,陕西西安710021 [3]长江师范学院材料科学与工程学院,重庆408000

出　　处：《计算物理》2019年第6期749-756,共8页Chinese Journal of Computational Physics

基　　金：陕西省教育厅自然科学专项(17JK0366);陕西省科技厅自然科学专项(2018JQ1042)资助项目

摘　　要：采用基于Metropolis蒙特卡罗和Reverse蒙特卡罗的杂化逆向蒙特卡罗方法,构建碳气凝胶的微孔结构模型,根据碳气凝胶的介孔尺寸构建介孔模型.设计不同形状、不同孔径的介孔模型,使用巨正则蒙特卡罗方法详细模拟在298 K和77 K下的储氢量.结果显示,在77 K时,所设计的碳气凝胶的储氢量几乎是室温下的4倍.在77 K,100 bar时,储氢量最高可达到11.12 wt%和45.68 g·^L-1.A model of microporous carbon is made with hybrid reverse Monte Carlo method based on Metropolis and Reverse Monte Carlo.We design shape and size of mesoporous model.Hydrogen storage capacities are studied with the method of grand canonical Monte Carlo.At 77K,hydrogen storage capacity of designed carbon aerogels is almost four times than that at room temperature.The highest hydrogen storage capacities of designed carbon aerogels are 11.12 wt%and 45.68 g·L-1 at 77K and 100 bar,respectively.

关 键 词：碳气凝胶 储氢 巨正则蒙特卡罗方法 

分 类 号：O469[理学—凝聚态物理]