The reentrant first-order pore filling transition in a Lennard-Jones (LJ) fluid confined between the parallel (100) planes of the face centered cubic (fcc) crystal is studied by means of Monte Carlo simulations in the canonical as well as grand canonical ensembles. Slit-like pores of the ...
The adsorption of oxygen and adsorption of homonuclear diatomic Lennard-Jones molecules having relative elongation 0路6 in slit-like pores is studied using the grand canonical Monte Carlo method of simulations for several values of the slit width. For each slit we calculate the average number of ...
Adsorption of hydrogen in slit-like pores of carbon adsorbents and on fullerene molecules was investigated using the classical density functional theory. Hydrogen adsorption in a gap between two graphene walls was calculated at different temperatures and pressures. The obtained results agree with the ...
lattice fluidThe confinement of a lattice fluid in a set of slitlike pores separated by semipermeable walls with a finite width has been studied. The walls are modelled by a square-well repulsive potential with a finite height. The thermodynamic properties and the phase behaviour of the system ...
We investigate microscopic structure and thermodynamic properties of a mixture that contains amphiphilic molecules and charged hard spheres confined in slit-like pores with uncharged hard walls. The model and the density functional approach are the same as described in details in our previous work [Pi...
Rychlicki, "Description of benzene adsorption in slit-like pores. Theoretical foundations of the improved Horvath-Kawazoe method," Carbon, vol. 42, no. 4, pp. 851- 864, 2004.P. Kowalczyk, E.A. Ustinov, A.P. Terzyk, P.A. Gauden, K. Kaneko, G. Rychlicki, Description of benzene ...
Fractal Analysis of Composite Adsorption Isotherms Argon in Slitlike Poresdoi:10.1021/la9505529Jaroniec, M.Kruk, M.Olivier, J.Langmuir
The critical properties of a Lennard-Jones fluid in carbon slit-like pores of different widths were studied. The calculations were performed by the Monte Carlo method and with the use of the lattice gas model. In the studied range of pore widths (5 to 10 molecular diameters), adsorbates were...
We investigate the adsorption of model symmetric binary mixtures, exhibiting closed loop immiscibility in the bulk phase, in slit-like pores by using a density functional approach. Our focus is on changes in the closed loop phase diagram owing to Confinement. We have found that, in general, ...
Whereas the magnitude of the shift is very small for slits, it is substantial for cylinders and this leads to the possibility of finding a triple point, where 'liquid' and thick and thin films coexist, in cylindrical pores whose radii may not be too large for investigation ...