Competitive adsorption characteristics of formaldehyde and benzene on activated carbon based on molecular simulation
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.
benzeneformaldehydecompetitive adsorptionactivated carbonMonte Carlo simulation
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