Following the above line of research, Yen and Jeng [2] carried out vapor phase adsorption experiments on zeolite Y and ZSM-5 of different Si/Al ratios varying from 5 to 31, where the concentration of MEK in the vapor phase was in the range of 100–1500 ppm. In this particular study, Zeolite Y was found to be more effective than ZSM-5 in removing MEK from air stream. Monneyron et al. [4] conducted vapor phase single component and binary component (with toluene and 1,4-dioxane) adsorption experiments on zeolite Y and ZSM-5. It was found that the component having the higher molecular weight adsorbed preferentially over the other, except in the case of MEK-toluene mixture adsorption on ZSM-5, where toluene was believed to be excluded due to steric effects. Pires et al. [5] studied the effect of dealumination of zeolite Na–Y on the sorption of MEK at 298 K, and showed that an increase in the percentage of de-alumination reduced MEK adsorption, suggesting that sodium cations favor MEK. Uguina et al. [6] studied MEK desorption from silicalite and activated carbon beds, and suggested that the regeneration temperature for silicalite was in the range of 90–170 °C, whereas in the case of activated carbon it was found to be within the range of 150–240 °C. These findings suggest that dispersion interactions might be dominant in the case of silicalite, and electrostatic interactions might be the dominant ones in the case of activated carbon due to the presence of acid sites. Despite the aforementioned research efforts, the experimental data available in the pertinent body of literature are not currently adequate to understand the mechanism of MEK adsorption in activated carbons and zeolites, especially at the molecular level. Motivated by the above realization, one of the objectives of the present research study is to enhance our understanding and characterize the adsorption properties of MEK by focusing specifically on the effect of sodium cations in zeolite Y, as well as hydroxyl, carbonyl and carboxylic sites in activated carbon on the adsorption capacity of MEK using molecular simulation methods.