title: Spatially adaptive grand canonical ensemble Monte Carlo simulations.
abstract: A spatially adaptive Monte Carlo method is introduced directly from the underlying microscopic mechanisms, which satisfies detailed balance, gives the correct noise, and describes accurately dynamic and equilibrium states for adsorption-desorption (grand canonical ensemble) processes. It enables simulations of large scales while capturing sharp gradients with molecular resolution at significantly reduced computational cost. A posteriori estimates, in the sense used in finite-elements methods, are developed for assessing errors (information loss) in coarse-graining and guiding mesh generation.
authors.affiliation: Department of Chemical Engineering and Center for Catalytic Science and Technology, University of Delaware, Newark, Delaware 19716-3110, USA.
authors.forename: A
authors.initials: A
authors.lastname: Chatterjee
authors.forename: M A
authors.initials: MA
authors.lastname: Katsoulakis
authors.forename: D G
authors.initials: DG
authors.lastname: Vlachos