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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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Dades bibliogràfiques
Publicat a:J Chem Theory Comput
Autors principals: Heijmans, Koen, Tranca, Ionut C., Smeulders, David M. J., Vlugt, Thijs J. H., Gaastra-Nedea, Silvia V.
Format: Artigo
Idioma:Inglês
Publicat: American Chemical Society 2020
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC7808213/
https://ncbi.nlm.nih.gov/pubmed/33350819
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00876
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