改性活性炭内丙酮吸附的动力学模拟
The dynamics simulation of acetone adsorption in the modified activated carbon pore

本文通过在活性炭孔表面植入不同摩尔比例的羰基、羟基和羧基实现孔的改性，并采用分子动力学模拟研究了丙酮分子在改性活性炭孔内的动力学特性。模拟结果表明：改性后，孔内丙酮分子自扩散系数显著降低，其中羰基和羧基改性孔的丙酮分子扩散系数随着官能团的增多逐渐降低，但羟基改性孔的分子扩散系数并未呈现单调递减的趋势。植入官能团摩尔比例相同时，羧基对丙酮分子扩散的影响最高，羟基次之，羰基最低。总结得出改性孔内丙酮分子扩散主要受势能平滑度，自由体积分数以及分子与孔表面相互作用能三大因素的影响。
In this work, molecular dynamics simulation was performed to investigate the dynamic characteristics of acetone adsorbed by activated carbon pore. In simulation, we will join in the oxygen functional groups (carbonyl, hydroxyl and carboxyl) on the surface of the pores. For one thing, the results show that molecular self-diffusion coefficient will gradually decrease with the increase of functional groups in activated carbon pore modified by carbonyl and carboxyl， but it has no same rule in activated carbon pore modified by hydroxyl. For another thing, when the surface inserts in the same molar concentration’s functional groups, the degree of the influence of self-diffusion coefficient is in the following order: -COOH>-OH>-CO. Finally, three factors influencing the molecular diffusion in activated carbon pore are summarized: the smoothness of the potential energy surface, free volume fraction, the interaction energies between acetone and the surface of activated carbon pore.