A five steps pressure swing adsorption process was designed for acetone and toluene mixtures separation and recovery. Dynamic distributions of gas phase content and temperature were investigated. Based on the theory of Soret and Dufour, a non-isothermal mathematical model was developed to simulate the PSA process. Effects of heat and mass transfer coefficients were studied. The coupled Soret and Dufour effects were also evaluated. It is found that the heat transfer coefficient has little effect on mass transfer in adsorption stage. However, it has some impacts in desorption stage. The maximum value of C/C0 increases by about 25% as heat transfer coefficient decreases. The temperature variation is less than 0.05 K with the change of mass transfer coefficient, so that the effect of mass transfer coefficient on heat transfer can be ignored. It is also concluded that the Soret and Dufour coupled effects are not obvious in pressure swing adsorption compared with fixed-bed adsorption.