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Browsing by Author "Gómez Álvarez, Paula"
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Adsorption and interfacial phenomena of a Lennard-Jones fluid adsorbed in slit pores: DFT and GCMC simulations
Míguez Díaz, José Manuel; Gómez Álvarez, Paula; Martínez Piñeiro, Manuel; Mendiboure, Bruno; Jiménez Blas, Felipe
(Taylor and Francis, 2018)
Confinement of fluids in porous media leads to the presence of solid–fluid (SF) interfaces that play a key role in many different fields. The experimental characterisation of SF interfacial properties, in par- ticular the ... -
Density functional theory for the prediction of interfacial properties of molecular fluids within the SAFT-g coarse-grained approach
Algaba Fernández, Jesús; Mendiboure, Bruno; Gómez Álvarez, Paula; Jiménez Blas, Felipe (Royal Society of Chemistry, 2022)
Recently, we have proposed the SAFT-VR Mie MF DFT approach [Algaba et al., Phys. Chem. Chem. Phys., 2019, 21, 11937–11948] to investigate systems that exhibit fluid–fluid interfaces. This formalism is based on the combination ... -
Structural study of water/alcohol mixtures adsorbed in MFI and MEL porosils
(Elsevier, 2022-10)Ethanol and other biofuels produced during biomass conversion must be separated from the fermentation broth (mainly water) before being used as a fuel. This can be addressed by adsorption-based separation using porous ... -
Vapour–liquid phase equilibria and interfacial properties of fatty acid methyl esters from molecular dynamics simulations
Feria, Esther; Algaba Fernández, Jesús; Míguez Díaz, José Manuel; Mejía, Andrés; Gómez Álvarez, Paula; Jiménez Blas, Felipe (Royal Society of Chemistry, 2020)
We have determined the phase equilibria and interfacial properties of a methyl ester homologous series (from methyl acetate to methyl heptanoate) using direct simulations of the vapour–liquid interfaces. The methyl esters ...
