Molecular Simulation Research on Carbon Dioxide Adsorption by Warship Air Purifying Material

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 de vice 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 CO O2.Nevertheless the temperature will influence its adsorption amount,which should be regarded during the practical research.