A REFINED MONTE-CARLO STUDY OF AQUEOUS UREA SOLUTIONS

Abstract

In a Monte Carlo study several concentrations of urea in water were studied with a potential that includes polarization and nonadditive effects in the intermolecular interaction. Very long runs, 20 X 10(6) steps, were used to assure that equilibrium was attained. The results obtained reproduce experimental data, in particular the nitrogen and hydrogen centered radial distribution functions, validating the model and also allowing for the assignment of the structure of this function. We can also address the phenomena of the dimerization of urea and the urea water correlation. Energetic and structural analysis show that there is a urea network which has a particular effect on water structure.