目的从分子层面解释不同含量和种类的表面官能团对丙酮在活性炭中吸附的影响,从而了解不同浓度丙酮吸附应选择活性炭的种类。方法利用蒙特卡洛法模拟氧含量为3 wt%,5 wt%,10 wt%,20wt%,加入官能团分别为羟基、羧基、羰基的活性炭,在303 K下对丙酮的吸附。结果在1.0 nm孔中,当丙酮浓度为10 ppmv时,除加入羧基使氧含量为20 wt%外,加入各种含量和种类的官能团对丙酮的吸附都是有利的。当丙酮浓度为1000 ppmv时,除加入羰基使氧含量为10 wt%外,加入官能团对丙酮的吸附都是不利的。结论当丙酮浓度低于10 ppmv时,选用1.0 nm氧含量为5 wt%官能团为羟基的活性炭吸附效果最好。对于浓度大于1000 ppmv的丙酮,选用孔径为1.5 nm氧含量为10 wt%官能团为羧基的活性炭吸附效果最好。 Objective To explain the influence of different functional groups with different contents and types on the adsorption of acetone on activated carbon from the molecular level, so as to know the types of activated carbons to be selected for different concentrations of acetone. Methods The Monte Carlo method was used to simulate the adsorption of acetone at 303 K by adding 3 wt%, 5 wt%, 10 wt% and 20 wt% of the active carbon into the activated carbon with hydroxyl, carboxyl and carbonyl groups respectively. Results Addition of various amounts and kinds of functional groups to the acetone adsorption was favorable in the 1.0 nm hole at the acetone concentration of 10 ppmv, except that the carboxyl group was added so that the oxygen content was 20% by weight. When the acetone concentration is 1000 ppmv, addition of the carbonyl group to make the oxygen content 10 wt%, addition of the functional group to acetone is unfavorable. Conclusion When the concentration of acetone is less than 10 ppmv, the optimal adsorption of activated carbon with 1.0 nm oxygen content of 5 wt% is hydroxyl group. For acetone at a concentration greater than 1000 ppmv, activated carbon with a pore size of 1.5 nm and an oxygen content of 10 wt% is the carboxyl group.