Two-Dimensional PC-SAFT-DFT Adsorption Models for Carbon Slit-Shaped Pores with Surface Energetical Heterogeneity and Geometrical Corrugation

Studying the effects of surface curvature and energetic heterogeneity on adsorption on carbon surfaces has aroused great interest. Utilizing the PC-SAFT-DFT model may be a promising approach for it. However, efficient algorithms are needed to obtain the two-dimensional (2D) PC-SAFT-DFT calculation results efficiently. In this work, first, the Chebyshev pseudospectral collocation method was extended to 2D PC-SAFT-DFT calculation with complex boundary conditions. In addition, an efficient approach to calculate the matrices required in the Chebyshev pseudospectral collocation method has been proposed which significantly reduces the computation time. Based on the accelerated PC-SAFT-DFT program, a preliminary study of the effects of the surface curvature and energetic heterogeneity for pure and mixed gas adsorption was conducted.