燃料化学学报2017，Vol.45Issue(11)：1310-1316,7.
CH4和CO2在油页岩中矿物质结构内部吸附的分子模拟
A molecular simulation study on the adsorption of CH4 and CO2 on the mineral substances in oil shale
摘要
Abstract
The models of montmorillonite, kaolinite, calcite and gypsum as the mineral substances in oil shale were built by using Materials Studio 2017 software;the adsorption of CH4 and CO2 on these mineral substances was then simulated by the GCMC and MD method. The results illustrated that the adsorption capacity of CH4 and CO2 on four mineral substances under the same temperature and pressure follows the order of montmorillonite> kaolinite > gypsum > calcite. The adsorption of single component CH4 and CO2 is in accordance with the Langmuir isotherm and the adsorption heats for both CH4 and CO2 on four mineral models all are less than 42 kJ/mol, suggesting that the adsorption belongs to physical category. With the increase of temperature, both the adsorption capacity and adsorption heat are reduced;there is a positive correlation between the adsorption heat and adsorption capacity for the CH4 and CO2 molecules.关键词
油页岩/矿物质/分子模拟/吸附/甲烷/二氧化碳Key words
oil shale/mineral/molecular simulation/adsorption/CH4/CO2分类
能源科技引用本文复制引用
王擎,李础安,潘朔,蒋佳奇..CH4和CO2在油页岩中矿物质结构内部吸附的分子模拟[J].燃料化学学报,2017,45(11):1310-1316,7.基金项目
The project was supported by the National Natural Science Foundation of China (51676032, 51276034) and the Program for Changjiang Scholars and Innovative Research Team in University(IRF17R19).国家自然科学基金 (51676032, 51276034),长江学者和创新团队发展计划(IRF17R19)项目资助 （51676032, 51276034）
