MACRODYNAMICS OF ELEMENTARY BIMOLECULAR REACTIONS - A MONTE-CARLO BRIDGE BETWEEN EXPERIMENT AND THEORY

To bridge laboratory experiments and analytical theory, we studied by Monte Carlo simulations the kinetic properties of the reaction front f ormed under initially separated conditions in the A + B --> C reaction -diffusion system, for low reaction rates. We observed crossovers in ( 1) global reaction rates, (2) the position of the reaction front cente r, and (3) the width of the reaction front. The motion of the reaction front showed a U-turn in some cases but not in all the cases predicte d by theory. Quantitative results, including time exponents, an presen ted and discussed. The very rich phenomenology of this simple elementa ry reaction is demonstrated and interpreted.