The purpose of studying the Venus’s atmosphere is to model and simulate Venus’s environment. One of the key parameters of the Venus’s atmosphere is diffusion coefficient. Experimental measurements of diffusion coefficients are particularly difficult under Venus’s environmental conditions. Molecular dynamics have become an important method for studying the properties and dynamics of microscopic systems. In this paper, the equilibrium molecular dynamics (EMD) simulations are used to calculate the interdiffusion coefficients of carbon dioxide (CO2) and nitrogen (N2) at room temperature and pressure in combination with Darken's equation. And the results are compared with experimental values and empirical equations to verify the rationality of the calculation method and the accuracy of the results. The interdiffusion coefficients of trace gases on the surface of Venus for the CO2 system in different states and the CO2-N2 interdiffusion coefficients with altitude in the Venus environment are given. The results show that the diffusion coefficients of the gases on the surface of Venus are two orders of magnitude smaller than those in the Earth's atmosphere and molecular dynamics simulations can well predict the diffusion characteristics of the Venus’s atmosphere and support the simulation of the Venus’s surface environment and the Venus’s atmosphere model.