Monte Carlo simulations of chemical reactions on a surface with time-dependent reaction-rate constants Original Research Article

We present Monte Carlo methods with a correct real-time dependence for simulating chemical reactions on a surface that have reaction-rate constants that may vary in time. Explicit expressions are derived for the simulation of temperature-programmed desorption experiments, where temperature is a linear function of time. Using the first-reaction method it is shown that the computational time per reaction scales only as the logarithm of the linear dimension of the surface.