碳纳米管吸附分离CO_(2)/N_(2)混合物的分子模拟研究

Selective Adsorption of CO_(2)/N_(2) Mixtures in Carbon Nanotubes:a Molecular Simulation Study

本文采用巨正则蒙特卡罗模拟研究了烟气中CO_(2)/N_(2)混合物在不同管径碳纳米管(CNT)中的吸附分离性能,并分析温度及气相组成对混合物分离性能的影响。结果表明,在温度为300 K,压力为0.1 MPa时,(7,7)CNT有着最大的CO_(2)吸附量以及选择系数,分别为1.38 mol/kg和48.5。引入性能系数综合分析不同管径CNT的吸附分离特性,发现在温度低于315 K时应选用(7,7)CNT作为吸附分离CO_(2)/N_(2)的吸附剂,而高于315 K时应选用(6,6)CNT。在多阶段分离纯化过程中,在CO_(2)摩尔分数高于10%时应选用(7,7)CNT作为吸附分离CO_(2)/N_(2)的吸附剂,反之则选用(6,6)CNT。

We have adopted grand canonical Monte Carlo(GCMC)simulations to comprehensively investigate the adsorption of CO_(2)/N_(2) mixtures of different compositions in carbon nanotubes(CNTs)with different diameter at different temperatures.It is found that the adsorption of CO_(2) and CO_(2)/N_(2) selectivity achieve their maxima in the(7,7)CNT,1.38 mol/kg 48.5,at 300 K and 0.1 MPa.A performance coefficient is adopted to comprehensively measure the separation performance of CNTs on separation of CO_(2) from CO_(2)/N_(2) mixtures with varying compositions and at different temperatures.Among the CNTs considered,either the(6,6)or(7,7)CNT achieves the best separation performance for specific working conditions.