原子与分子物理学报2018，Vol.35Issue(1)：147-152,6.DOI:10.3969/j.issn.1000-0364.2018.01.024
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
摘要
Abstract
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 (car-bonyl,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 modi-fied 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 influen-cing the molecular diffusion in activated carbon pore are summarized:the smoothness of the potential energy sur-face,free volume fraction,the interaction energies between acetone and the surface of activated carbon pore.关键词
分子动力学模拟/丙酮/含氧官能团/自扩散系数Key words
Molecular dynamics simulation/Acetone/Oxygen functional groups/Self-diffusion coefficient分类
化学化工引用本文复制引用
张益坤,梁晓怿,池君杰,李曰星..改性活性炭内丙酮吸附的动力学模拟[J].原子与分子物理学报,2018,35(1):147-152,6.基金项目
国家自然科学基金(21177038) （21177038）
