2022
DOI: 10.1021/acs.jctc.1c01146
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Boundary-Monte Carlo Method for Neutral and Charged Confined Fluids

Abstract: In this work, we describe a new Monte Carlo (MC) simulation method to investigate highly coupled fluids in confined geometries at a constant chemical potential. This method is based on so-called multiscale Hamiltonian methods, wherein the chemical potential is determined using a more amenable Hamiltonian for a fluid in an "outer" region, which facilitates standard methods, such as grand canonical MC simulations or Widom's particle insertion method. The (inner region) fluid of interest is placed in diffusive co… Show more

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