MOLECULAR-DYNAMICS SIMULATIONS OF A THERMOCHEMICAL SYSTEM IN AN EXCITABLE REGIME

Results of molecular dynamics (MD) simulations for a model thermochemi cal system in an excitable regime are reported. The simulated system i s very small (600 molecules), and thus internal fluctuations have an i mportant influence on its behavior. If the excitation threshold is lar ge, then the average concentration and temperature obtained in simulat ions show good agreement with phenomenology. However, as the excitatio n threshold decreases, MD trajectories exhibit irregular oscillations around the stationary state, rather than fluctuate close to it.