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Polat, H.M. (author), Lasala, Silvia (author), De Meyer, Frédérick (author), Houriez, Céline (author), Moultos, O. (author), Vlugt, T.J.H. (author)We explore the impact of force field parameters and reaction equilibrium on the scaling behavior towards the critical point in reactive binary systems, focusing on NO <sub>2</sub>/N <sub>2</sub>O <sub>4</sub>. This system can be considered as a special single-component system since NO <sub>2</sub> and N <sub>2</sub>O <sub>4</sub> are in...journal article 2024
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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