Accurate models of alkali and halide ions in aqueous solution are necessary for computer simulations of a broad variety of systems. Previous efforts to develop ion force fields have generally focused on reproducing experimental measurements of aqueous solution properties such as hydration free energies and ion-water distribution functions. This dependency limits transferability of the resulting...

Variation of lattice parameters depends on the surface energy and the size of nanoparticles. In the present work the model developed by W.H. Qi, and M.P. Wang to predict the size and shape dependence of lattice parameters of metallic nano-particles, has been reviewed in context to the different expressions of surface energy for the nanoparticles of Cu, Au and Pt. I have derived the expression o...

Since Br adsorption on Au(100) displays an incommensurate ordered phase, a lattice-gas treatment of the adlayer configurations is not reliable. We therefore use density functional theory slab calculations to determine the parameters necessary for the construction of an off-lattice model. We compute and analyze the total energy and electron density as the lateral Br position and coverage are var...

Ruthenium dioxide nanoparticles (RuO2 ) with an average particle size of 50 nm are readily synthesized from RuCl3.xH2O via the precipitation process in the presence of in-situ sodium octanoate as anionic surfactant. The phase composition, morphology, lattice parameters and size of nanoparticles in these products are characterized by Fourier transform infrared spectroscopy (FT-IR), X-ray diffrac...