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基于分子模拟的甲醛和苯在活性炭上的竞争吸附特性研究

Competitive adsorption characteristics of formaldehyde and benzene on activated carbon based on molecular simulation
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摘要 在不同实验条件下测得活性炭对室内污染物苯和甲醛的吸附穿透曲线,结果表明增加湿度会降低苯和甲醛的吸附量,由于两者极性不同,湿度对其影响程度不同。在实验基础上,利用Materials Studio分子模拟软件中的Visualizer模块构建不同孔径(1、2、4 nm)的活性炭狭缝模型,以巨正则蒙特卡洛方法模拟单一组分的苯和甲醛在不同温度(288.15、293.15、323.15 K)下的吸附情况以及苯、甲醛共存时的竞争吸附情况。通过实验吸附量与模拟吸附量对比验证模拟结果正确性。模拟结果显示,3种温度条件下,苯的吸附量变化较小,但是孔径对苯的吸附量影响较大,吸附量随着孔径的增大而增大。苯的吸附能大于甲醛,活性炭对苯的吸附能力大于甲醛。 The breakthrough curves of activated carbon adsorption for indoor pollutants(benzene,formaldehyde)were measured through experiments under different experimental conditions.The results showed that increasing humidity would reduce the adsorption amount of benzene and formaldehyde,but due to their different polarity,the degree of humidity impact on them varied.On the basis of experiments,the Visualizer module in Materials Studio molecular simulation software was used to construct activated carbon slit models with different pore sizes(1,2,4 nm).The Monte Carlo method was used to simulate the adsorption of single component benzene and formaldehyde at different temperatures(288.15,293.15,323.15 K),as well as the competitive adsorption of multi-component benzene and formaldehyde coexisting.The correctness of the simulation results were verified by comparing the experimental adsorption capacity with the simulated adsorption capacity.The simulation results showed that under the three temperature conditions,the adsorption capacity of benzene varied slightly,but the pore size had a significant impact on the adsorption capacity.The adsorption capacity increased with the increase of pore size.The adsorption energy of benzene was greater than that of formaldehyde,and the adsorption capacity of activated carbon for benzene was greater than that of formaldehyde.
作者 王志强 张世民 刘兆阳 王波 WANG Zhiqiang;ZHANG Shimin;LIU Zhaoyang;WANG Bo(Tianjin Key Lab of Refrigeration,School of Mechanical Engineering,Tianjin University of Commerce,Tianjin 300134)
出处 《环境污染与防治》 CAS CSCD 北大核心 2024年第4期507-512,共6页 Environmental Pollution & Control
基金 天津市教委科研计划重点项目(No.2017ZD16)。
关键词 甲醛 竞争吸附 活性炭 蒙特卡洛模拟 benzene formaldehyde competitive adsorption activated carbon Monte Carlo simulation
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