In the present research study the principal purpose is to understand the adsorption of methyl mercaptan and methane as a single-component and mixture and diffusion of methyl mercaptan in zeolite NaX at different temperature and pressure using molecular simulation. The results showed that adsorption of methyl mercaptan on NaX zeolite with Compass force field is in acceptable agreement with experimental data and follows the Langmuir model. The methane and mercaptan absorption behavior in a binary mixture condition was different from single-component adsorption. It is due to competition and priority in the adsorption of components in the mixture condition. Therefore, adsorption ratio of mercaptan to methane was much higher in single-component condition than in the mixed state. Also, the diffusivity of mercaptan in zeolite was studied in different loading of mercaptan. The results showed that mercaptan permeability increased with increasing loading, indicating a strong interaction of zeolite with mercaptan molecules.
