Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor–Liquid Equilibrium of CO(2) and H(2)O

[Image: see text] Absorption and reactive properties of fluids in porous media are key to the design and improvement of numerous energy related applications. Molecular simulations of these systems require accurate force fields that capture the involved chemical reactions and have the ability to desc...

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Detalles Bibliográficos
Autores principales: Heijmans, Koen, Tranca, Ionut C., Smeulders, David M. J., Vlugt, Thijs J. H., Gaastra-Nedea, Silvia V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7808213/
https://www.ncbi.nlm.nih.gov/pubmed/33350819
http://dx.doi.org/10.1021/acs.jctc.0c00876

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7808213/
https://www.ncbi.nlm.nih.gov/pubmed/33350819
http://dx.doi.org/10.1021/acs.jctc.0c00876

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