Thesis Collection
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Browsing by Author "Mendiboure, Bruno"
Now showing items 1-6 of 6
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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 description of spherical non-associating monomers in confined media using the SAFT-VR equation of state and weighted density approximations
Malheiro, Carine; Mendiboure, Bruno; Plantier, Fréderic; Jiménez Blas, Felipe; Miqueu, Christelle (AIP Publishing, 2014)
As a first step of an ongoing study of thermodynamic properties and adsorption of complex fluids in confined media, we present a new theoretical description for spherical monomers using the Statistical Associating Fluid ... -
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 ... -
Effect of dispersive long-range corrections to the pressure tensor: The vapour-liquid interfacial properties of the Lennard-Jones system revisited
Martínez Ruiz, Francisco José, Físico; Jiménez Blas, Felipe; Mendiboure, Bruno; Moreno-Ventas Bravo, Ignacio (AIP Publishing, 2014)
We propose an extension of the improved version of the inhomogeneous long-range corrections of Janecek [J. Phys. Chem. B 110, 6264–6269 (2006)], presented recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] ... -
Simulation of the carbon dioxide hydrate-water interfacial energy
Algaba Fernández, Jesús; Acuña, Estebán; Míguez Díaz, José Manuel; Mendiboure, Bruno; Zerón, Iván M.; Jiménez Blas, Felipe (Elsevier, 2022)
Hypothesis: Carbon dioxide hydrates are ice-like nonstoichiometric inclusion solid compounds with importance to global climate change, and gas transportation and storage. The thermodynamic and kinetic mechanisms that ... -
Understanding the Phase Behavior of Tetrahydrofuran + Carbon Dioxide, + Methane, and + Water Binary Mixtures from the SAFT-VR Approach
Míguez Díaz, José Manuel; Martínez Piñeiro, Manuel; Algaba Fernández, Jesús; Mendiboure, Bruno; Torré, Jean-Philippe; Jiménez Blas, Felipe (American Chemical Society, 2016)
The high-pressure phase diagrams of the tetrahydrofuran(1) + carbon dioxide(2), + methane(2), and + water(2) mixtures are examined using the SAFT-VR approach. Carbon dioxide molecule is modeled as two spherical segments ...
