M.V. Sangaranarayanan

A simple simulation methodology to estimate the hydration energies and surface potentials of thallium halides is proposed, incorporating random distribution of molecules, nearest neighbor distances and hydration numbers. The extent of dehydration during each step and the corresponding variation in the hydration numbers are evaluated, assuming the validity of hard spheres. The correlation of the computed hydration energies with molecular sizes, lattice energies, crystal structures and feasibility of complexation reactions is discussed. © 2005 Elsevier B.V. All rights reserved.

A novel simulation procedure for estimating the dehydration energies of NaCl solutions spanning a wide range of concentrations, which incorporates ionic and molecular sizes, ion-pair formation, etc., is proposed on geometric and phenomenological considerations. The extent of dehydration during each movement of the hydrated molecule is evaluated using the expected and actual displacement of the species and mean nearest-neighbor distances. The interdependence between the size of the simulation box, number of molecules, and electrolyte concentration is pointed out. © 2004 Elsevier Inc. All rights reserved.