Computer simulation of adsorption on nanoparticles: The case of attractive interactions

O. A. Pinto, B. A. López de Mishima, E. P. M. Leiva, and O. A. Oviedo

Phys. Rev. E 86, 061602 – Published 10 December 2012

Abstract

A 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.

4 More

Received 4 June 2012

DOI:https://doi.org/10.1103/PhysRevE.86.061602

Authors & Affiliations

O. A. Pinto¹, B. A. López de Mishima¹, E. P. M. Leiva², and O. A. Oviedo^2,*

¹Centro de Investigaciones y Transferencia de Santiago del Estero, Universidad Nacional de Santiago de Estero, RN 9 Km 1125 Villa el Zanjón, Santiago del Estero, CP 4206, Argentina
²Instituto de Fisicoquímica de Córdoba, Departamento de Matemática y Física de la Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Córdoba X5000HUA, Argentina

^*Corresponding author: ooviedo@fcq.unc.edu.ar

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand

Issue

Vol. 86, Iss. 6 — December 2012

Reuse & Permissions

Access Options

Author publication services for translation and copyediting assistance advertisement

Physical Review E

covering statistical, nonlinear, biological, and soft matter physics