Now showing items 1-3 of 3
The dynamics of a model chain by constrained molecular dynamics
A new method for the treatment of holonomic constraints in molecular dynamics simulation has been developed. In this method, constraint forces are solved explicitly. The method explores the special mathematical property ...
Associating fluids near a hard planar wall
The properties of fluids near a fluid-solid interface are important in many processes, such as: wettability as related to oil recovery and environmental cleanup, biochemical separation, bio-compatibility of materials, ...
A density-functional study of ammonia chemisorption on the gallium(5) arsenic(5) cluster: Single and double adsorptions
I present a computational study of the reactivity between NH$\sb3$ and the $\rm Ga\sb5As\sb5$ cluster. A single NH$\sb3$ molecule approaches several sites on the cluster and the system is relaxed to its local lowest energy ...