화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.99, No.33, 12493-12500, 1995
Behavior and Evolution of the First 28 Protonated Hydrates from Monte-Carlo Studies
Monte Carlo calculations have been performed for the first 28 protonated hydrates, at 300 K. Clustering energies can be compared to experimental determinations. The analysis of the statistical results gives information on the solvation shells, in particular on their location, the coordination number, and the possibility of exchange of molecules between the shells. The geometry of the most stable structures can be extracted from the calculations. The evolution of the clusters is analyzed, both during the course of a simulation and when their size is growing.