化工学报2016，Vol.67Issue(9)：3707-3719,13.DOI:10.11949/j.issn.0438-1157.20160274
孔活性炭储存CH4的分子模拟
CH4 storage in nanoporous activated carbon by molecular simulation
摘要
Abstract
Adsorbed natural gas is considered as the most promising method for CH4 storage in the future. The key is to find suitable adsorbents to achieve good absorption/desorption performance. Methods of grand canonical Monte Carlo and equilibrium molecular dynamic simulation were adopted in this article to research the adsorption and diffusion of CH4in nanoporous carbons. Some factors influenced the adsorption and diffusion of CH4 in nanoporous carbons including the size of graphite slice unit, different density of nanoporous carbons and the surface functionalization of nanoporous carbons were investigated, respectively. Results showed that the types and proportions of graphite slices used to generate the nanoporous carbons had little impact on CH4 adsorption. The density of nanoporous carbons had an effect on CH4 adsorption. The optimal density of pristine nanoporous carbons was about 0.50 g·cm−3 and the optimal density of modified nanoporous carbons was at around 0.72 g·cm−3. When modified with different functional groups, the CH4 adsorption capacity in the modified nanoporous carbons was in the sequence of CH3-NPC > OH-NPC > CO-NPC > COOH-NPC > NPC. For the diffusion of CH4 nanoporous carbons, nanoporous carbons with low density and COOH group had high self-diffusion coefficient.关键词
CH4/多孔活性炭/吸附/扩散/分子模拟Key words
CH4/nanoporous carbons/adsorption/diffusion/molecular simulation分类
化学化工引用本文复制引用
吴迪,王珊珊,吕玲红,曹伟,陆小华..孔活性炭储存CH4的分子模拟[J].化工学报,2016,67(9):3707-3719,13.基金项目
国家重点基础研究发展计划项目（2015CB655301）；国家自然科学基金项目（21176113，91334202，21490584）；江苏高校优势学科建设工程资助项目。@@@@ supported by National Basic Research Program of China (2015CB655301), the National Natural Science Foundation of China (21176113,91334202,21490584) and the Project of Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD) （2015CB655301）
