碳纤维分子筛吸附分离瓦斯组分的分子模拟研究

Molecular Simulation Research of Absorption and Separation of Gases on Carbon Fiber Molecular Sieve

以楔状狭缝作为碳纤维分子筛的孔结构模型,采用GCMC法模拟了CH4、N2、CO2及其多相混合物在碳纤维分子筛上的吸附行为。探讨了单组分、双组分和三组分模拟气体在模型材料上的模拟吸附量随吸附压力的变化规律及吸附、分离特征。最大吸附压力下,3种组分在吸附材料上的最大吸附量分别为10.5、7.8、14.6mmol/g;CO2/N2、CH4/CO2和CH4/N2的最大分离系数分别为18.55、4.8和3.5。当输入气体摩尔浓度为1∶1∶1时,经碳纤维分子筛吸附分离后,CO2在吸附相中得到较好浓缩,而CH4和N2则在流动相中富集。

As the pore structure model of carbon fiber molecular sieve, the wedge - shaped slit is used to simulate the adsorption of the CH4, N2, CO2 and their multi - phase mixture on the carbon fibers molecular sieve by the GCMC simulation. It is discussed that the analog adsorbance of the one - component, two component and three - component gas on the model material is changed with the pres- sure. At maximum pressure, maximum capacitythe of three components adsorbed on the absorption material is 10.5 mmol/g, 7.8 mmol/g and 14.6 mmol/g. The largest separation factors of between CO2 and N2, CH4 and CO2, and CH4 and N2 are 3.5, 18.55 and 4.8, respectively. When the input gases is at 1： 1： 1 molar concentration, the carbon dioxide have been enriched in the condensed phase, and the methane and nitrogen in the mobile phase by the separation of carbon fiber molecular sieve.