Recent advances in the continuous fractional component Monte Carlo methodology

In this paper, we review recent advances in the Continuous Fractional Component Monte Carlo (CFCMC) methodology and present a historic overview of the most important developments that have led to this method. The CFCMC method has gained attention for Monte Carlo simulations of adsorption at high loading, and phase and reaction equilibria of...

Improving the accuracy of computing chemical potentials in CFCMC simulations

The CFCMC simulation methodology considers an expanded ensemble to solve the problem of low insertion/deletion acceptance probabilities in open ensembles. It allows for a direct calculation of the chemical potential by binning of the coupling parameter λ and using the probabilities p(λ = 0) and p(λ = 1), which require extrapolation. Here, we...