活性炭吸附低浓度SO2和丙酮的分子模拟研究
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。
关键词：活性炭吸附气态分子污染物SO2丙酮分子模拟化学过滤器
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[31] 黄杨.活性炭分子结构模型的构建及其吸附行为的模拟研究[D].重庆：重庆大学，2016:71.
[2] 裴晶晶，薛人玮，刘俊杰.气态分子污染及控制技术[M].天津：天津大学出版社，2020:1- 3.
[3] SEMI.Classification of airborne molecular contaminant levels in clean environments:SEMI F21-1102-2012[S].Milpitas:North American Facilities Committee,2012:3.
[4] HU S C,SHIUE A.Validation and application of the personnel factor for the garment used in cleanrooms[J].Data in brief,2016,6(C):750- 757.
[5] CHIU B,HU S C,SHIUE A,et al.Reduction of airborne molecular contamination on an extreme ultraviolet reticle dual pod using clean dry air purging technology[J].Microelectronic engineering,2016,150:1- 6.
[6] ZHI Y,LIU J J.Analysis of chemical filter performance and activated carbon microstructure at low concentration[J].Building and environment,2020,169:106563.
[7] 职远，张丁超，刘俊杰，等.半导体晶圆厂洁净室气态化学污染物测试及污染源分析[J].暖通空调，2021,51(3):46- 50.
[8] KANG Y H,SHIUE A,HU S C,et al.Using phosphoric acid-impregnated activated carbon to improve the efficiency of chemical filters for the removal of airborne molecular contaminants (AMCs) in the make-up air unit (MAU) of a cleanroom[J].Building and environment,2010,45:929- 935.
[9] RONG H Q,LIU Z Y,WU Q L,et al.Formaldehyde removal by Rayon-based activated carbon fibers modified by P-aminobenzoic acid[J].Cellulose,2010,17:205- 214.
[10] TU T T,LEE M S,KUO S T,et al.Citric acid-modified carbon chemical filtration for cleanroom air quality control:study on n-methyl-2-pyrrolidone and the interference of co-existing toluene[J].Indoor and built environment,2016;25:772- 785.
[11] CHEN Y Q,GAO X Y,WU J W,et al.Adsorption performance of alkali modified activated carbon to VOCs[J].Environmental protection of chemical industry,2019,39:202- 207.
[12] 金龙哲，赵金丹，王辉，等.煤基活性炭改性及其甲烷吸附能力[J].工程科学学报，2022,44(4):526- 533.
[13] HU S C,SHIUE A,CHANG S M,et al.Removal of carbon dioxide in the indoor environment with sorption-type air filters[J].International journal of low carbon technologies,2016,12:330- 334.
[14] SEKINE Y.Oxidative decomposition of formaldehyde by metal oxides at room temperature[J].Atmospheric environment,2002,36:5543- 5547.
[15] LE LEUCH L M,BANDOSZ T J.The role of water and surface acidity on the reactive adsorption of ammonia on modified activated carbons[J].Carbon,2007,45(3):568- 578.
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[21] SMIT B,MAESEN T L M.Molecular simulations of zeolites:adsorption,diffusion,and shape selectivity[J].Chemical reviews,2008,108:4125- 4184.
[22] DÜREN T,BAE Y S,SNURR R Q.Using molecular simulation to characterise metal-organic frameworks for adsorption applications[J].Chemical society reviews,2009(5):1237- 1247.
[23] LIU L M,LIU J J,PEI J J.Towards a better understanding of adsorption of indoor air pollutants in porous media:from mechanistic model to molecular simulation[J].Building simulation,2018,11:997- 1010.
[24] BOTTANI E J,TASCÓN J M D.Adsorption by carbons[M].Amsterdam:Elsevier Science,2008:17- 49.
[25] FRENKEL D,SMIT B.Understanding molecular simulation:from algorithms to applications[M].London:Academic Press,2002:139- 147.
[26] AN Y X,FU Q,ZHANG D H,et al.Performance evaluation of activated carbon with different pore sizes and functional groups for VOC adsorption by molecular simulation[J].Chemosphere,2019,227:9- 16.
[27] WANG M Y,SHENG Y.Molecular simulation to analyze the influence of ultrafine particles on activated carbon adsorbing low concentration toluene[J].Building and environment,2022,213:1- 8.
[28] LU J P,MORRIS J R.Structure and hydrogen adsorption properties of low density nanoporous carbons from simulations[J].Carbon,2012,50(3):1394- 1406.
[29] PALMER J C,LLOBET A,YEON S H,et al.Modeling the structural evolution of carbide-derived carbons using quenched molecular dynamics[J].Carbon,2010,48(4):1116- 1123.
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[31] 黄杨.活性炭分子结构模型的构建及其吸附行为的模拟研究[D].重庆：重庆大学，2016:71.
Molecular simulation of low concentration SO2and acetone adsorption on activated carbon
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 SO2 and 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 SO2 and 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 SO2 and acetone.
Keywords: activated carbon; adsorption; airborne molecular contaminant; SO2; acetone; molecular simulation; chemical filter;
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