论文部分内容阅读
利用Materials Studio2017模拟软件构建了蒙脱石、高岭石、方解石和生石膏四种矿物质分子模型。采用巨正则蒙特卡洛(GCMC)方法和分子动力学(MD)方法对四种模型的吸附量和吸附热进行了模拟计算。研究表明,相同温度和压力条件下四种矿物质对CH_4和CO_2分子吸附量大小为:蒙脱石>高岭石>生石膏>方解石;CH_4和CO_2分子的单组分吸附量随压力的增大而增大,两种气体吸附均符合Langmuir吸附规律;四种矿物质对CH_4和CO_2分子的等量吸附热均小于42 k J/mol,即为物理吸附;随着温度的升高,CH_4和CO_2分子的吸附量和吸附热均减小,且CH_4和CO_2分子的等量吸附热和等温吸附量之间呈良好的正相关。
The four mineral molecular models of montmorillonite, kaolinite, calcite and gypsum were constructed by using Materials Studio2017 simulation software. The GCM and MD methods were used to simulate the adsorption capacity and adsorption heat of the four models. The results show that the adsorption capacities of four minerals on CH 4 and CO 2 under the same temperature and pressure are as follows: montmorillonite> kaolinite> gypsum> calcite. The single-component adsorption amount of CH 4 and CO 2 molecules increases with the increase of pressure While the adsorption of both gases accorded with the Langmuir adsorption law. The adsorption heats of the four minerals on the CH 4 and CO 2 molecules were all less than 42 k J / mol, which was the physical adsorption. With the increase of temperature, The adsorption capacity and adsorption heat of CO_2 decreased, and there was a positive correlation between isothermal adsorption capacity and isothermal adsorption capacity of CH_4 and CO_2.