Computer Simulation of Adsorption on Nanoparticles. The case of Attractive Interactions

O.A. PINTO, B. MISHIMA, E. P. M. LEIVA AND O. A. OVIEDO

AMER PHYSICAL SOC

Lugar: New York; Año: 2012 vol. 86 p. 616021 - 616021

lattice-gas model describing adsorption on nanoparticles of different sizes and shapes is proposed and the adsorption thermodynamics is studied. The nanoparticle is modeled assuming different geometries, and Monte Carlo simulations are performed in the grand canonical ensemble. Adsorption isotherms, differential heats of adsorption, and other relevant thermodynamic properties are analyzed as a function of nanoparticle sizes. The simulations cover a wide range of interactions, ranging from physical to strong chemical bonds.