Polat, H.M. (author), Seyed Salehi, H. (author), Hens, R. (author), Wasik, Dominika O. (author), Rahbari, A. (author), De Meyer, Frédérick (author), Houriez, Céline (author), Coquelet, Christophe (author), Calero, Sofia (author), Dubbeldam, David (author), Moultos, O. (author), Vlugt, T.J.H. (author) We present several new major features added to the Monte Carlo (MC) simulation code Brick-CFCMC for phase- and reaction equilibria calculations (https://gitlab.com/ETh_TU_Delft/Brick-CFCMC). The first one is thermodynamic integration for the computation of excess chemical potentials (μex). For this purpose, we implemented the computation of...
journal article 2021
