New Features of the Open Source Monte Carlo Software Brick-CFCMC
| Autor: | H. Mert Polat, Thijs J. H. Vlugt, Ahmadreza Rahbari, Frédérick De Meyer, Christophe Coquelet, Othonas A. Moultos, David Dubbeldam, Céline Houriez, Hirad S. Salehi, Remco Hens, Sofia Calero, Dominika O. Wasik |
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| Přispěvatelé: | Molecular Simulations (HIMS, FNWI), Centre Thermodynamique des Procédés (CTP), MINES ParisTech - École nationale supérieure des mines de Paris, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL), Molecular Simulation & Modelling, Materials Simulation & Modelling, EIRES Systems for Sustainable Heat, EIRES Chem. for Sustainable Energy Systems |
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
General Chemical Engineering
Computation Monte Carlo method Thermodynamic integration Library and Information Sciences Molecular Dynamics Simulation 010402 general chemistry Translation (geometry) 01 natural sciences Molecular dynamics [CHIM.GENI]Chemical Sciences/Chemical engineering 0103 physical sciences Application Note [SPI.GPROC]Engineering Sciences [physics]/Chemical and Process Engineering Statistical physics ComputingMilieux_MISCELLANEOUS Physics 010304 chemical physics Reproducibility of Results General Chemistry Potential energy 0104 chemical sciences Computer Science Applications [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry Trajectory Thermodynamics Configuration space Monte Carlo Method Software |
| Zdroj: | Journal of Chemical Information and Modeling, 61(8), 3752-3757. American Chemical Society Journal of Chemical Information and Modeling Journal of Chemical Information and Modeling, American Chemical Society, 2021, 61 (8), pp.3752-3757. ⟨10.1021/acs.jcim.1c00652⟩ Journal of Chemical Information and Modeling, 61(8) |
| ISSN: | 1549-9596 1549-960X |
| Popis: | 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 the ensemble average of the derivative of the potential energy with respect to the scaling factor for intermolecular interactions ⟨(∂U/∂λ)⟩. Efficient bookkeeping is implemented so that the quantity ∂U/∂λ is updated after every MC trial move with negligible computational cost. We demonstrate the accuracy and reliability of the calculation of μex for sodium chloride in water. Second, we implemented hybrid MC/MD translation and rotation trial moves to increase the efficiency of sampling of the configuration space. In these trial moves, short Molecular Dynamics (MD) trajectories are performed to collectively displace or rotate all molecules in the system. These trajectories are accepted or rejected based on the total energy drift. The efficiency of these trial moves can be tuned by changing the time step and the trajectory length. The new trial moves are demonstrated using MC simulations of a viscous fluid (deep eutectic solvent). |
| Databáze: | OpenAIRE |
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