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舰船空气净化材料吸附CO2的分子模拟研究
引用本文:李跃华,徐筱欣.舰船空气净化材料吸附CO2的分子模拟研究[J].中国舰船研究,2012,7(1):105-109.
作者姓名:李跃华  徐筱欣
作者单位:上海交通大学动力装置及其自动化研究所,上海,200240
摘    要:以往很少考虑舰船空气净化装置的CO2在空气中被吸附的能力及其吸附量随温度变化的情况。创新地将计算机分子模拟技术引进舰船设备研究领域,运用Materials Studio分子模拟软件建立了13X-APG分子筛的模型。采用分子模拟中比较常用的蒙特卡洛方法,对大量的分子构型进行重要性抽样,选择被接受的构型,产生平衡系统。借此验证分子筛和CO2的力场,并在此基础上模拟CO2在空气中被吸附的情况及其在20~40℃范围内吸附量的变化情况。模拟结果表明:13X-APG分子筛主要吸附CO2,并且随着温度的增加,CO2吸附量从20℃时的127.3 mg/g下降到了40℃时的108.5 mg/g。可见舰船空气净化装置可以使用分子筛来吸附CO2,但温度对其吸附量有一定的影响。

关 键 词:舰船  空气净化  分子模拟  13X-APG分子筛  蒙特卡洛模拟

Molecular Simulation Research on Carbon Dioxide Adsorption by Warship Air Purifying Material
Li Yue-hua , Xu Xiao-xin.Molecular Simulation Research on Carbon Dioxide Adsorption by Warship Air Purifying Material[J].Chinese Journal of Ship Research,2012,7(1):105-109.
Authors:Li Yue-hua  Xu Xiao-xin
Institution:Li Yue-hua Xu Xiao-xin Institution of Power Plant and It's Automation,Shanghai Jiao Tong University,Shanghai 200240,China
Abstract:Usually,it is barely taken into account in warship air-purifying equipment that CO2's adsorption performance varied with temperatures.The technique of molecular simulation was introduced into the field of warship device researching.The absorbing model of 13X-APG zeolite was constructed by the Materials Studio software.With common used Monte Carlo method,the appropriate molecular configurations were filtered and sampled by the principle of importance.Subsequently,the balanced system was built up and the force field of zeolite and CO2 was testified.The simulation of CO2 adsorption behavior varied as the temperature changed from 20℃ to 40℃.The results indicate that 13X-APG zeolite mainly adsorb CO2 but its adsorption amount decreases from 127.3 mg/g to 108.5 mg/g when the temperature increases from 20℃ to 40℃.Hence,13X-APG zeolite can be used to adsorb CO2.Nevertheless the temperature will influence its adsorption amount,which should be regarded during the practical research.
Keywords:warship  air purification  molecular simulation  13X-APG zeolite  Monte Carlo simulation
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