The Characteristic of Competitive Adsorption of HCHO and C 6 H 6 on Activated Carbon by Molecular Simulation.

To explore the characteristic of competitive adsorption of formaldehyde (HCHO) and benzene(CH) on activated carbon, the slit models of activated carbon with different pore sizes of 1nm, 2nm and 4nm were constructed by using the Visualizer module of Materials Studio molecular simulation software. The adsorption of single-component CH and HCHO at three different temperatures of 288.15K,293.15K and 323.15K were conducted by the method of grand canonical Monte Carlo. Experiments were carried out to verify the accuracy of simulation results. For the single-compound adsorption, the adsorption amount of CH varied little at different temperature conditions, while the pore size had a significant effect on the adsorption amount of CH, and the adsorption capability increased as the pore size goes up. The adsorption capacity of HCHO decreased as the temperature goes up, and the adsorption capacity of both 1 nm and 4 nm pore size activated carbon was less than that of 2 nm pore size. As for the competitive adsorption, HCHO has a better adsorption effect by activated carbon when the pore is in small size like 1nm, while the competitive adsorption ability of CH is much better than HCHO as the pore size goes up to 2nm or 4nm.