molecular simulations – TechConnect Briefs

Molecular Simulation Studies for the Synthesis of Ni Nanowires in Zeolite Cancrinite

Huertas-Miranda J.A., Quiñones-Fontalvo L., Martínez-Iñesta M.M., University of Puerto Rico, US

Evaluation of the spatial distribution of Ni metal atoms inside CAN was done at two Si/ Al ratios and four Ni loadings. Using Sorption from Material Studio 4.0 (Accelrys, Inc.), Metropolis Monte Carlo simulations under [...]

Virtual Nanofabrication of Electronic Materials

Pozhar L.A., University of Surrey, UK

A rigorous statistical mechanical theory of inhomogeneous fluids and molecular dynamics simulations are used to predict characteristic features of transport processes and the corresponding transport coefficients for a number of model nanoscale systems in terms [...]