Now showing items 1-4 of 4
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, ...
The effect of internal energy on the lifetime of sulfur hexafluoride negative ions
The lifetimes of SF-6 ions produced in K(np)/SF6 collisions at high n are being investigated as a function of target temperature over the range 300K to 600K. At room temperature collisions are found to lead predominantly ...
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 ...