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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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Detalhes bibliográficos
Publicado no:J Chem Theory Comput
Main Authors: Heijmans, Koen, Tranca, Ionut C., Smeulders, David M. J., Vlugt, Thijs J. H., Gaastra-Nedea, Silvia V.
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2020
Acesso em linha: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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