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Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software

[Image: see text] We developed an open-source chemical reaction equilibrium solver in Python (CASpy, https://github.com/omoultosEthTuDelft/CASpy) to compute the concentration of species in any reactive liquid-phase absorption system. We derived an expression for a mole fraction-based equilibrium con...

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Detalles Bibliográficos
Autores principales:	Polat, H. Mert, de Meyer, Frédérick, Houriez, Céline, Moultos, Othonas A., Vlugt, Thijs J. H.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10173452/ https://www.ncbi.nlm.nih.gov/pubmed/37078869 http://dx.doi.org/10.1021/acs.jctc.3c00144

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