Quenched solid density functional theory coupled with PC-SAFT for the adsorption modeling on nanopores

Density functional theory (DFT) models appear as tools for modeling the phenomenon of adsorption in nano-confinement environments. The challenges of DFT approaches are to take the acuity observed in molecular simulation with a notably lower computational cost. Therefore, the model has the advantage to take into account different contributions, which can become necessary depending on the system to be studied. Here, we present the PC-SAFT-QSDFT for a better evaluation of confined fluids properties in a wide pressure range, aiming its application in the analysis of the phase transitions, hysteresis loops, and isosteric enthalpy of adsorption. Accordingly, we tested the model in a system formed by monosegmented species, and after in systems composed by multi-segmented substances. The results obtained for the latter show that the model adequately represents experimental data. The evaluation of the isosteric enthalpy of adsorption shows consistent results. (C) 2020 Elsevier B.V. All rights reserved.