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Spatially adaptive grand canonical ensemble Monte Carlo simulations

A. Chatterjee1, M. A. Katsoulakis2, and D. G. Vlachos1,*

  • 1Department of Chemical Engineering and Center for Catalytic Science and Technology, University of Delaware, Newark, Delaware 19716-3110, USA
  • 2Department of Mathematics and Statistics, University of Massachusetts, Amherst, Massachusetts 01003-3110, USA

  • *Corresponding author.
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Phys. Rev. E 71, 026702 – Published 9 February, 2005

DOI: https://doi.org/10.1103/PhysRevE.71.026702

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.

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Phys. Rev. E 71, 026702– Published 9 February, 2005
  • Received 23 March 2004

© 2005 American Physical Society

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