In this thesis, molecular dynamics simulation has been used to study of the diffusion of carbon disulfide molecules in an almost new zeolite with ISV code and Si 64 O 128 chemical formula. ITQ-7 (structure type ISV) has a three-dimensional system of large pores defined by windows containing 12 member rings of about 6 ? in diameter. Molecular dynamics is a method for the simulation of thermodynamic behavior of materials in three phases –solid, liquid and gas- via forces, velocities and positions of particles. Among these factors, force is the most important factor. In In all the simulations viaDL-POLY2 software, pressure and time step of each system were fixed at 1 bar and 0.001 ps respectively. First, the simulations for each loading were performed in canonical ensemble at six different temperatures during 300 ps (300 000 steps) to reach the equilibration of the systems. Then, each of the equilibrium systems was simulated in micro canonical ensemble during 500 ps (500 000 steps) to get the dynamic properties as named above. The slope of the curves of mean square displacement vs time increases with temperature at all loadings. The calculated diffusion coefficient at fixed loading increases with temperature and decreases as the loading increases at a given temperature. The predicted activation energies via Arrhenius equation at all loadings were nearly the same, which implies that the diffusion coefficients are less dependent on the loading and more dependent on temperature. Radial distribution functions of different atomic sites were obtained at various temperatures and loadings and the highest peak shifts were observed in carbon – carbon RDFs. Adsorption energies per a carbon disulfide molecule in the ITQ-7 zeolite were calculated as a function of the number of molecules in the unit cell, which increase with increasing loading and decrease with temperature.