Under the impetus of some breakthrough studies, 1− 6 associated research on metal−
organic frameworks (MOFs) has rapidly developed into one of the highly unique areas in …

In this tutorial review, we discuss the use of classical density functional theory (DFT) to
understand adsorption/desorption hysteresis phenomena for fluids confined in mesoporous …

In this work, we show that the standard slit pore model widely used for the characterization of
activated carbons may be improved by introducing structural and/or energetical …

In our recent paper (Jagiello and Olivier, Carbon 55: 70–80, 2013) we considered
introducing energetical heterogeneity (EH) and geometrical corrugation (GC) to the pore …

This review presents the state of the art of molecular simulation and theory of adsorption,
intrusion and freezing in porous silica. Both silica pores of a simple geometry and …

Molecular modeling at the electronic and atomistic levels plays an important and
complementary role to experimental studies of confinement effects. Theory and atomistic …

We present a mean-field density functional theory (MFDFT) study of adsorption and
desorption for nitrogen at 77 K in three-dimensional (3D) geometrical models of ordered and …

Simplified fluid-substrate interaction models derived from the Lennard-Jones potential are
widely used in the simulation of gas physisorption phenomena. In this paper, we reinterpret …

In this work, a recently developed density functional theory in three-dimensional space was
extended to the adsorption of gas mixtures. Weighted density approximations to the excess …

Classical density functional theory (DFT) has been routinely used for the characterization of
pore size distribution and specific surface area of porous materials by gas physisorption …