有机/无机复合材料吸附分离CO2的模拟研究

从烟道气中分离二氧化碳对于降低大气温室效应具有极其重要的意义。构造了由聚合物6FDA-1,5-NDA和多孔性二氧化硅组成的有机/无机复合材料吸附剂模型,并用GCMC方法模拟了烟道气[n（CO2）：n（N2）=15：85]在该材料中的吸附行为。结果表明,这种复合材料吸附剂对CO2的吸附量和选择性随着聚合物含量的增加而增加。在相对较低的温度下,复合材料吸附剂对CO2的选择性随压力的升高而缓慢下降,并趋向于一个平衡值;在高温下,吸附剂对CO2的选择性基本不随压力变化。在一定的吸附压力下,CO2和N2的吸附量均随温度的升高而快速下降,但CO2吸附量下降幅度比N2快,导致吸附剂对CO2的吸附选择性随温度的升高而下降。

Computer simulation of CO2 adsorption and separation by organic/inorganic hybrid material

Separating CO2 from flue gas plays an important role in the alleviation of green house effect.Organic /Inorganic hybrid material adsorbents are constructed with polymer 6FDA-1,5-NDA and porous silica.Adsorption of mimetic flue gas on these adsorbents is simulated by GCMC.Both of the loading and selectivity of CO2 increase with the increasing weight fraction of polymer of hybrid material.In the pressure swing adsorption process,selectivity of CO2 over N2 declines slowly with the increase of pressure at relatively low temperature and approaches a constant value.However,the selectivity becomes almost independent to pressure at high temperature.During the temperature swing adsorption process,both the loading of CO2 and N2 decrease rapidly with the increase of temperature but the former decrease faster than the latter.As a result,selectivity of CO2 over N2 decreases gradually with the increasing temperature.