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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Cluster algorithm for nonadditive hard-core mixtures
1UMR 5819 (UJF, CNRS, CEA) DRFMC/SI3M, CEA Grenoble, 17 rue des Martyrs, 38054 Grenoble cedex 9, France.
Abstract:
In this paper, we present a cluster algorithm for the numerical simulations of nonadditive hard-core mixtures. This algorithm allows one to simulate and equilibrate systems with a number of particles two orders of magnitude larger than previous simulations. The phase separation for symmetric binary mixtures is studied for different nonadditivities as well as for the Widom-Rowlinson model [B. Widom and J. S. Rowlinson, J. Chem. Phys. 52, 1670 (1970)] in two and three dimensions. The critical densities are determined from finite size scaling. The critical exponents for all the nonadditivities are consistent with the Ising universality class.
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