- document
-
Lasala, Silvia (author), Samukov, Konstantin (author), Polat, H.M. (author), Lachet, Véronique (author), Herbinet, Olivier (author), Privat, Romain (author), Jaubert, Jean Noël (author), Moultos, O. (author), De Ras, Kevin (author), Vlugt, T.J.H. (author)The use of reactive working fluids in thermodynamic cycles is currently being considered as an alternative to inert working fluids, because of the preliminarily attested higher energy-efficiency potential. The current needs to simulate their use in thermodynamic cycles, which may operate in liquid, vapour or vapour-liquid state, are an...journal article 2024
- document
-
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
- document
-
Hens, R. (author), Rahbari, A. (author), Caro Ortiz, S.A. (author), Dawass, N. (author), Erdös, M. (author), Poursaeidesfahani, A. (author), Seyed Salehi, H. (author), Celebi, A.T. (author), Ramdin, M. (author), Moultos, O. (author), Dubbeldam, D. (author), Vlugt, T.J.H. (author)We present a new molecular simulation code, Brick-CFCMC, for performing Monte Carlo simulations using state-of-the-art simulation techniques. The Continuous Fractional Component (CFC) method is implemented for simulations in the NVT/NPT ensembles, the Gibbs Ensemble, the Grand-Canonical Ensemble, and the Reaction Ensemble. Molecule transfers...journal article 2020