Molecular simulation studies of adsorption of hydrogen cyanide and methyl ethyl ketone on zeolite NaX and activated carbon.

In the present research study the primary aim is to understand and characterize the physical adsorption of polar molecules namely, hydrogen cyanide and methyl ethyl ketone (MEK) in zeolite NaX, and activated carbon through detailed Monte-Carlo simulations and computational quantum chemistry techniques. The sorption capacity and affinity of the zeolite is compared with activated carbon with different acid site concentrations, type of acid site, and pore sizes by simulating single component isotherms and Henry's constant at 25 degrees C. The role/contribution of certain types of electrostatic interactions namely charge-dipole, charge-induced dipole with zeolite NaX and activated carbon, as well as dipole-dipole interactions among polar molecules is analyzed and discussed.