In this thesis, molecular dynamics simulation has been used to study of the diffusion of nitrogen and carbon monoxide molecules in an almost new zeolite with ISV code and Si 64 O 128 chemical formula. Zeolites are an important 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 13 ? for all simulated systems.. Simulations were performed at loadings of 4, 6, 8, 10, 12, 14, 16, 18 and 20 nitrogen molecules per unit cell and at loadings of 4, 8,12 and 20 carbon monoxide molecules per unit cell at 200 K, 298 K, 400 K, 500 K, 600 K and 700 K temperatures. The main purpose of this simulation is the study of properties such as the mean square displacement, diffusion coefficient, radial distribution function, adsorption energy, and activation energy. In all the simulations via DL-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 100 ps (100 000 steps) to reach the equilibration of the systems. Then, each of the equilibrium systems was simulated in micro canonical ensemble during 100 ps (100 000 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 nitrogen – nitrogen RDFs. Adsorption energies per a nitrogen and carbon monoxide molecule in the ITQ-7 zeolite were calculated as a function of the number of molecules in the unit cell, which decrease with temperature. It is observed that the diffusion of these two gases is very close to each other, which shows that the mass of these two gases play the main role in this traort property.