Adsorption of associating particles interacting via the Lennard-Jones potential in slit-like pores is studied using the density functional theory. A model of association with one site per particle is considered. Capillary phase diagrams for three values of the association energy are evaluated. We sh
Reliable density-functional-theory calculations of adsorption in nanoscale pores
✍ Scribed by Robert W. Maier; Mark A. Stadtherr
- Publisher
- American Institute of Chemical Engineers
- Year
- 2001
- Tongue
- English
- Weight
- 262 KB
- Volume
- 47
- Category
- Article
- ISSN
- 0001-1541
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract __The application of periodic density functional theory‐based methods to the calculation of ^95^Mo electric field gradient (EFG) and chemical shift (CS) tensors in solid‐state molybdenum compounds is presented. Calculations of EFG tensors are performed using the projector augmented‐wave
## Abstract The adsorption of aniline on a silver mirror was studied by surface‐enhanced Raman scattering (SERS) spectroscopy and density functional theory (DFT) calculation methods. The normal Raman and SERS spectra of pure aniline liquid and its solutions were recorded by a micro‐Raman spectromet
Using a density functional method we study how the correlations between particles adsorbed in neighboring pores, forming a network of slit-like pores, influence the capillary condensation and the structure of adsorbed Lennard-Jones fluid. The calculations indicate that if the distance between two po
Harmonic frequencies obtained by finite-differences from nonlocal density functional Ž . calculations are presented for the ground states of Al neutral and cationic . The effect of 4 varying the step size used in the finite-difference evaluation and the influence of the density convergence threshold