Abstract: To further study the adsorption phenomenon occurred inside the sorbent particles,the gas adsorption process is simulated by using the computational fluid dynamics software with consideration of the effects of temperature and non-linear sorption isotherm.Under the boundary conditions of step change and parabolic change,the distribution of the concentration and temperature inside the sorbent is analyzed and compared with the values of literature and LDF's predictions.Resultsshow that the calculated values agree well with literature values,and this numerical model is capable of simulation of the gas adsorption process.The results also show that the prediction of O₂ adsorption through the LDF model has large error especially under the boundary condition of step change.