官能团和湿度对活性炭吸附二氯甲烷影响的分子模拟

利用分子模拟软件构建狭缝孔模型，通过调节官能团的种类、含量及湿度，了解在不同情况下活性炭吸附二氯甲烷时应选择的结构.结果表明，在1.0 nm的孔中加入适当数量的羰基、羟基或羧基，在低压下都有利于二氯甲烷的吸附，其中，羧基的吸附效果最好.在二氯甲烷分压为1 Pa条件下，孔径为1.0 nm、羧基含量为6.25%的活性炭和孔径为1.0 nm、羰基含量为3.13%的活性炭，其二氯甲烷的吸附量受湿度的影响较小，而其他吸附剂的吸附量都随湿度的增加而降低.

Molecular simulation of the influences of functional groups and humidity on the adsorption of dichloromethane on activated carbon

The simulation software, Materials Studio, has been applied to construct a slit-shaped pore model to select the proper structure by adjusting the type, content, and humidity of functional groups for activated carbon that can adsorb dichloromethane. The results show that the absorbability of dichloromethane is modified by adding an appropriate amount of carbonyl, hydroxyl, or carboxyl groups to 1.0 nm pore under low pressure, and adding carboxyl groups has the best result. The adsorption capacity of dichloromethane is less affected by humidity when carboxyl content is 6.25% and carbonyl content is 3.13% (at 1 Pa partial pressure of dichloromethane and activated carbon with 1.0 nm pore), while the adsorption capacity of other adsorbents decreases with an increase in humidity.