Coarse Grained Computations for a Micellar System

We establish, through coarse-grained computation, a connection between traditional, continuum numerical algorithms (initial value problems as well as fixed point algorithms) and atomistic simulations of the Larson model of micelle formation. The procedure hinges on the (expected) evolution of a few slow, coarse-grained mesoscopic observables of the MC simulation, and on (computational) time scale separation between these and the remaining "slaved", fast variables. Short bursts of appropriately initialized atomistic simulation are used to estimate the (coarse-grained, deterministic) local dynamics of the evolution of the observables. These estimates are then in turn used to accelerate the evolution to computational stationarity through traditional continuum algorithms (forward Euler integration, Newton-Raphson fixed point computation). This "equation-free" framework, bypassing the derivation of explicit, closed equations for the observables (e.g. equations of state) may provide a computational bridge between direct atomistic / stochastic simulation and the analysis of its macroscopic, system-level consequences

Coarse-Grained Kinetic Computations for Rare Events: Application to Micelle Formation

We discuss a coarse-grained approach to the computation of rare events in the context of grand canonical Monte Carlo (GCMC) simulations of self-assembly of surfactant molecules into micelles. The basic assumption is that the {\it computational} system dynamics can be decomposed into two parts -- fast (noise) and slow (reaction coordinates) dynamics, so that the system can be described by an effective, coarse grained Fokker-Planck (FP) equation. While such an assumption may be valid in many circumstances, an explicit form of FP equation is not always available. In our computations we bypass the analytic derivation of such an effective FP equation. The effective free energy gradient and the state-dependent magnitude of the random noise, which are necessary to formulate the effective Fokker-Planck equation, are obtained from ensembles of short bursts of microscopic simulations {\it with judiciously chosen initial conditions}. The reaction coordinate in our micelle formation problem is taken to be the size of a cluster of surfactant molecules. We test the validity of the effective FP description in this system and reconstruct a coarse-grained free energy surface in good agreement with full-scale GCMC simulations. We also show that, for very small clusters, the cluster size seizes to be a good reaction coordinate for a one-dimensional effective description. We discuss possible ways to improve the current model and to take higher-dimensional coarse-grained dynamics into account