Interaction of Caffeine Molecular Associates with Water: Theory and Experiment

Results of a Monte Carlo simulation of the association process of caffeine (1,3,7-trimethyl-2,6-dioxipurine) in water are presented. Simulation was performed in a c1uster approxirnation ; the system contained 200 water molecules. The nature of the stabilization of caffeine stacking associates in water was considered. Hydrophobic behaviour of methyl group s during association of caffeine molecules in water is shown. The peculiarity of interaction of caffeine associates with water in dependence on the starting geometry of dimer is considered. Results of the simulation on the caffeine association process are cornpared to experimental data from the study of aqueous solutions of caffeine.