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Updated: May 3, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Computer simulation and detailed mean-field approximation applied to adsorption on nanoparticles
O A Pinto1, B López de Mishima1, M Dávila2
1Centro de Investigaciones y Transferencia de Santiago del Estero (CITSE), Universidad Nacional de Santiago de Estero-CONICET, Ruta Nacional 9, Km 1125, Villa el Zanjón, 4206, Santiago del Estero, Argentina.
Abstract:
Adsorption thermodynamics of interacting particles adsorbed on icosahedral and truncated octahedral nanoparticles was studied by a detailed mean-field approximation and Monte Carlo simulations. The nanoparticle is tackled as a multivariate surface, where different types of adsorption sites occur according to coordination with nearest neighbors. In addition, lateral couplings between the adsorbed particles are considered. The analysis covers a wide range of interactions, extending from physical to strong chemical bonds, and different sizes and shapes of nanoparticles.
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