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Browsing by Author "Míguez Díaz, José Manuel"
Now showing items 1-16 of 16
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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 ... -
An accurate density functional theory for the vaporliquid interface of chain molecules based on the statistical associating fluid theory for potentials of variable range for Mie chainlike fluids
Algaba Fernández, Jesús; Míguez Díaz, José Manuel; Mendiboure, B.; Jiménez Blas, Felipe (Royal Society of Chemistry, 2019)
A new Helmholtz free energy density functional is presented to predict the vapor-liquid interface of chainlike molecules. The functional is based on the last version of the statistical associating fluid theory for ... -
An Examination of the Ternary Methane + Carbon Dioxide + Water Phase Diagram using the SAFT-VR Approach
Míguez Díaz, José Manuel; dos Ramos, María Carolina; Martínez Piñeiro, Manuel; Jiménez Blas, Felipe (American Chemical Society, 2011)
In this work, the molecular based Variable Range Statistical Associating Fluid Theory (SAFT-VR) has been used to estimate the global phase equilibria diagram of the ternary mixture water + carbon dioxide + methane, over a ... -
Computational study of the interplay between intermolecular interactions and CO2 orientations in type I hydrates
Pérez Rodríguez, Martín; Vidal Vidal, Ángel; Míguez Díaz, José Manuel; Jiménez Blas, Felipe; Torré, Jean-Philippe (Royal Society of Chemistry, 2017)
Carbon dioxide (CO2) molecules show a rich orientation landscape when they are enclathrated in type I hydrates. Previous studies have described experimentally their preferential orientations, and some theoretical works ... -
Equilibrio de fases y propiedades interfaciales de sistemas moleculares de interés industrial
(Universidad de Huelva, 2022)Desde finales del siglo XX ha crecido el interés por el estudio del biodiesel como alternativa a los combustibles fósiles y como una forma de reducir la emisión de gases de efecto invernadero. Esto es debido a que el ... -
Influence of the long-range corrections on the interfacial properties of molecular models using Monte Carlo simulation
Míguez Díaz, José Manuel; Martínez Piñeiro, Manuel; Jiménez Blas, Felipe (AIP Publishing, 2013)
We analyze the influence of the long-range corrections, due to the dispersive term of the intermolecular potential energy, on the surface tension using direct simulation of the vapour-liquid interface of different molecular ... -
Molecular dynamics simulation of CO2 hydrates: Prediction of three phase coexistence line
Míguez Díaz, José Manuel; Conde, María M.; Torré, Jean-Philippe; Jiménez Blas, Felipe; Martínez Piñeiro, Manuel; Vega, C. (AIP Publishing, 2015)
The three phase equilibrium line (hydrate-liquid water-liquid carbon dioxide) has been estimated for the water + carbon dioxide binary mixture using molecular dynamics simulation and the direct coexistence technique. Both ... -
On interfacial properties of tetrahydrofuran : atomistic and coarse-grained models from molecular dynamics simulation
Garrido, J. M.; Algaba Fernández, Jesús; Míguez Díaz, José Manuel; Mendiboure, B.; Moreno-Ventas Bravo, Ignacio; Piñeiro, M. M.; Jiménez Blas, Felipe (AIP Publishing, 2016)
We have determined the interfacial properties of tetrahydrofuran (THF) from direct simulation of the vapor-liquid interface. The molecules are modeled using six di↵erent molecular models, three of them based on the ... -
On interfacial tension calculation from the test-area methodology in the grand canonical ensemble
Míguez Díaz, José Manuel; Martínez Piñeiro, Manuel; Moreno-Ventas Bravo, Ignacio; Jiménez Blas, Felipe (AIP Publishing, 2012)
We propose the extension of the test-area methodology, originally proposed to evaluate the surface tension of planar fluid-fluid interfaces along a computer simulation in the canonical ensemble, to deal with the solid-fluid ... -
Propiedades interfaciales y equilibrio de fase de promotores/inhibidores de hidratos mediante dinámica molecular
Algaba Fernández, Jesús (Universidad de Huelva, 2019)
Existe un creciente interés en el estudio de los hidratos de gases debido a sus aplicaciones, no solo energéticas sino también medioambientales. Las condiciones de estabilidad de estos hidratos pueden ser ampliamente ... -
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 ... -
Solubility of Methane in Water: Some Useful Results for Hydrate Nucleation
Grabowska, Joanna; Blázquez, Samuel; Sanz, Eduardo; Zerón, Iván M.; Algaba Fernández, Jesús; Míguez Díaz, José Manuel; Jiménez Blas, Felipe; Vega, Carlos (American Chemical Society, 2022)
In this paper, the solubility of methane in water along the 400 bar isobar is determined by computer simulations using the TIP4P/Ice force field for water and a simple LJ model for methane. In particular, the solubility ... -
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 ... -
Vapor-liquid interfacial properties of rigid-linear Lennard-Jones chains
Jiménez Blas, Felipe; Moreno-Ventas Bravo, Ignacio; Míguez Díaz, José Manuel; Martínez Piñeiro, Manuel; González MacDowell, Luis (AIP Publishing, 2012)
We have obtained the interfacial properties of short rigid-linear chains formed from tangentially bonded Lennard-Jones monomeric units from direct simulation of the vapour-liquid interface. The full long-range tails of the ... -
Vapour–liquid interfacial properties of square-well chains from density functional theory and Monte Carlo simulation
Martínez Ruiz, Francisco José, Físico; Jiménez Blas, Felipe; Moreno-Ventas Bravo, Ignacio; Míguez Díaz, José Manuel; González MacDowell, Luis (Royal Society of Chemistry, 2017)
The statistical associating fluid theory for attractive potentials of variable range (SAFT-VR) density functional theory (DFT) developed by [Gloor et al., J. Chem. Phys., 2004, 121, 12740–12759] is used to predict the ... -
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 ...
