New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves

[Image: see text] 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 potential...

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Detalles Bibliográficos
Autores principales: Polat, H. Mert, Salehi, Hirad S., Hens, Remco, Wasik, Dominika O., Rahbari, Ahmadreza, de Meyer, Frédérick, Houriez, Céline, Coquelet, Christophe, Calero, Sofia, Dubbeldam, David, Moultos, Othonas A., Vlugt, Thijs J. H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8385706/
https://www.ncbi.nlm.nih.gov/pubmed/34383501
http://dx.doi.org/10.1021/acs.jcim.1c00652

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