A molecular dynamic study of the structural properties of aqueous urea solutions
Résumé
Molecular Dynamics (NVE ensemble) studies of aqueous urea solutions have been conducted at ambient thermodynamic conditions, with urea mole fractions ranging from χu=0.04 to χu=0.25. Four different urea models have been investigated in SPC/E water. It is found herein that all models exhibit urea aggregation, albeit to a different extent. This feature is more apparent in the study with a large number of particles, N=864, than in the smaller N=256 system. Urea aggregation is more clearly seen through the long range part of the structural properties, than in the thermodynamical ones.