Lattice-Based Kinetic Monte Carlo Approaches for Mesoscale Phenomena

Lattice-based, or “on-lattice”, kinetic Monte Carlo simulations are attractive because of their relative computational simplicity and efficiency, and have been employed to simulate an enormous range of non-equilibrium physical, chemical and biological phenomena.  In this talk, the on-lattice kinetic Monte Carlo (LKMC) method is analyzed in the context of several distinct applications, ranging from microstructure evolution in semiconductor crystals, to cellular aggregate formation in blood flow, to coarse-grained simulations of phase evolution in liquid-vapor systems.  These diverse examples are used to illustrate the flexibility of the general LKMC framework and also the potential pitfalls related to its application in some cases.  In particular, special emphasis is placed on the discussion of (1) reduced degree-of-freedom representations (via coarse-graining) and the concomitant loss of entropy, and (2) LKMC simulation of particulate systems subject to external advective fields such as fluid flow.