活性炭吸附低浓度SO2和丙酮的分子模拟研究
Molecular simulation of low concentration SO2 and acetone adsorption on activated carbon
摘要：
随着集成电路线宽的减小,电子工业洁净室中的气态分子污染物呈现出浓度低、种类多的特点。极低分压条件下,气态分子污染物在活性炭基化学过滤器中的竞争吸附机理尚不清楚。本文基于巨正则蒙特卡罗(GCMC)和分子动力学(MD)方法,模拟了不同温度和相对湿度下活性炭对低浓度SO2和丙酮的吸附过程。结果表明:活性炭对SO2和丙酮的吸附量随温度的升高而降低,随相对湿度的增大变化不明显;SO2和丙酮同时存在对活性炭的初始吸附能力没有明显影响。
Abstract：
With the decrease of line-width of integrated circuits, airborne molecular contaminants (AMC) in electronic industry cleanrooms show the characteristics of low concentration and many kinds. Under the condition of extremely low partial pressure,the competitive adsorption mechanism of AMC in activated carbon-based chemical filters is not clear. In this article, the adsorption process of low concentration SO2and acetone on activated carbon at different temperatures and relative humidities is simulated based on grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) methods.The results show that the adsorption capacity of SO2and acetone on activated carbon decreases with the increase of temperature, but does not change significantly with the increase of relative humidity. The initial adsorption capacity of activated carbon is not affected by the simultaneous presence of SO2and acetone.
Keywords:activated carbon; adsorption; airborne molecular contaminant; SO2; acetone; molecular simulation; chemical filter