In the present work, we study the adsorption of different monomolecular species on nanoparticles with different sizes and geometries using a grand canonical Monte Carlo method. These species are characterized by repulsive ...

A computational model is proposed to study lithium-graphite intercalation compounds in the framework of Monte Carlo simulations in the Gran Canonical Ensemble. The results suggest the existence of fractional stages between ...

Grand Canonical Monte Carlo simulations were used to study the growth of a Na layer onto a O-p(2 × 2)-Pt(1 1 1) surface. At the beginning of the deposition, the film presents a disordered structure which becomes progressively ...

The design and study of new materials with specific properties is interesting in several scientific and technological fields. In the last years, nanostructured carbons (NC) have rapidly attracted the attention of some ...

In this article we introduce a simple grand canonical screening (GCS) approach to accurately compute vapor pressures from molecular dynamics or Monte Carlo simulations. This procedure entails a screening of chemical ...

A thermodynamic analysis is performed on electrochemical metal deposition in the cavity of a foreign substrate. In particular, the deposition of Cu and Ag in nanometer-sized holes on Au(1 1 1) is studied by means of ...