We present a general mathematical framework for constructing deterministic models of simple chemical reactions. In such a model, an underlying dynamical system drives a process in which a particle undergoes a reaction (changes color) when it enters a certain subset (the catalytic site) of the phase space and (possibly) some other conditions are satisfied. The framework we suggest allows us to define the entropy of reaction precisely and does not rely, as was the case in previous studies, on a stochastic mechanism to generate additional entropy. Thus our approach provides a natural setting in which to derive macroscopic chemical reaction laws from microscopic deterministic dynamics without invoking any random mechanisms.
Journal of Statistical Physics
Bunimovich, Leonid A. and Demers, Mark, "Deterministic models of the simplest chemical reactions" (2005). Math & Computer Science Faculty Publications. 41.
Leonid A. Bunimovich and Mark Demers, "Deterministic models of the simplest chemical reactions," Journal of Statistical Physics 120 (2005), 239-252.