molecular simulation – TechConnect Briefs

Confinement Chemistry in Self-Assembling Polymer-Metal Nanoreactors

McTaggart M., Malardier-Jugroot C., Royal Military College of Canada, CA

We have developed and thoroughly characterized stable polymer-metal nanocomposite reactor systems with hydrophobic inner surfaces 2-3 nm apart. Previous work has shown that energetically unfavourable reactions, namely pyrrole polymerization and metal salt reduction, spontaneously occur [...]

Monte Carlo Studies of the Effect of Temperature, Si/Al, and Metal Loading on the Templated Synthesis of Pt Nanowires in MOR-type Zeolites

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

Previous molecular simulation studies in our group using Metropolis Monte Carlo (MMC) technique suggested that lower Si to Al ratios (Si/Al) favored energetically the positioning of Ni atoms inside the one-dimensional main pore channels of [...]

Keywords: molecular simulation

Confinement Chemistry in Self-Assembling Polymer-Metal Nanoreactors

Monte Carlo Studies of the Effect of Temperature, Si/Al, and Metal Loading on the Templated Synthesis of Pt Nanowires in MOR-type Zeolites

Molecular Simulation Studies on Adsorption of Mercuric Chloride

Molecular Simulation and Theory for Nanosystems

Molecular Simulation Studies on Adsorption of Mercuric Chloride

Molecular Simulation of Dendritic Systems