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physics.chem-ph2023
Classical Density Functional Theory Reveals Structural Information of H2 and CH4 Fluids Adsorbed in MOF-5
Elvis do A. Soares, Amaro G. Barreto, Frederico W. Tavares
This study employs classical Density Functional Theory (cDFT) to investigate the adsorption isotherms and structural information of H2 and CH4 fluids inside MOF-5. The results indi…
physics.chem-ph2021
PyEquIon: A Python Package For Automatic Speciation Calculations of Aqueous Electrolyte Solutions
Caio Felippe Curitiba Marcellos, Gerson Francisco da Silva Junior, Elvis do Amaral Soares +2
In several industrial applications, such as crystallization, pollution control, and flow assurance, an accurate understanding of the aqueous electrolyte solutions is crucial. Elect…