石墨烯-碳纳米管三维结构吸附分离CO_2/H_2S/CH_4三元混合物的分子模拟

Molecular simulation of adsorption separation of CO_2/H_2S/CH_4 ternary mixture by graphene-carbon nanotube hybrid structure

采用蒙特卡洛模拟研究了不同压力和温度下石墨烯-碳纳米管三维结构(GNHS)对CO_2/H_2S/CH_4三元混合物的分离能力。实验结果表明,GNHS可同时高效地分离CO_2与H_2S组分,两组分相对于CH_4的选择性均高达100左右。升高温度不利于混合物的分离。与具有相同摩尔比的二元混合物相比,三元混合物中H_2S的存在可显著提高GNHS对CO_2的分离能力,而CO_2的存在对H_2S的分离没有太大影响。

The separation capacities of a graphene-carbon nanotube hybrid structure（GNHS） to a CO2/H2 S/CH4 ternary mixture under conditions of different pressures and different temperatures were investigated by the grand canonical Monte Carlo simulation. The experimental results showed that components CO2 and H2 S could be simultaneously and efficiently separated by the GNHS and the selectivities of the two components relative to CH4 reached up to about 100. Increasing temperature was adverse to the separation of the mixture. Compared with a binary mixture having the same molar ratio,the presence of H2 S in the ternary mixture could significantly improve the CO2 separation capacity of the GNHS,while the presence of CO2 had little effect on H2 S separation.