Browsing by Author "Algaba Fernández, Jesús"

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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 ...
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 molecular flexibility of Lennard-Jones chains on vapor-liquid interfacial properties

Jiménez Blas, Felipe; Moreno-Ventas Bravo, Ignacio; Algaba Fernández, Jesús; Martínez Ruiz, Francisco José, Físico; MacDowell, Luis G. (AIP Publishing, 2014)

We have determined the interfacial properties of short fully flexible chains formed from tangentially bonded Lennard-Jones monomeric units from direct simulation of the vapor-liquid interface. The results obtained are ...
Equilibrio de fases y propiedades interfaciales de sistemas moleculares de interés industrial

Feria Delgado, Esther (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 ...
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 ...
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 ...
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 ...

Browsing by Author "Algaba Fernández, Jesús"

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 ...

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 ...

We have determined the interfacial properties of short fully flexible chains formed from tangentially bonded Lennard-Jones monomeric units from direct simulation of the vapor-liquid interface. The results obtained are ...

Browsing by Author "Algaba Fernández, Jesús"

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 ﻿

Density functional theory for the prediction of interfacial properties of molecular fluids within the SAFT-g coarse-grained approach ﻿

Effect of molecular flexibility of Lennard-Jones chains on vapor-liquid interfacial properties ﻿

Equilibrio de fases y propiedades interfaciales de sistemas moleculares de interés industrial ﻿

On interfacial properties of tetrahydrofuran : atomistic and coarse-grained models from molecular dynamics simulation ﻿

Propiedades interfaciales y equilibrio de fase de promotores/inhibidores de hidratos mediante dinámica molecular ﻿

Simulation of the carbon dioxide hydrate-water interfacial energy ﻿

Solubility of Methane in Water: Some Useful Results for Hydrate Nucleation ﻿

Understanding the Phase Behavior of Tetrahydrofuran + Carbon Dioxide, + Methane, and + Water Binary Mixtures from the SAFT-VR Approach ﻿

Vapour–liquid phase equilibria and interfacial properties of fatty acid methyl esters from molecular dynamics simulations ﻿

Browsing by Author "Algaba Fernández, Jesús"

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 ﻿

Density functional theory for the prediction of interfacial properties of molecular fluids within the SAFT-g coarse-grained approach ﻿

Effect of molecular flexibility of Lennard-Jones chains on vapor-liquid interfacial properties ﻿

Equilibrio de fases y propiedades interfaciales de sistemas moleculares de interés industrial ﻿

On interfacial properties of tetrahydrofuran : atomistic and coarse-grained models from molecular dynamics simulation ﻿

Propiedades interfaciales y equilibrio de fase de promotores/inhibidores de hidratos mediante dinámica molecular ﻿

Simulation of the carbon dioxide hydrate-water interfacial energy ﻿

Solubility of Methane in Water: Some Useful Results for Hydrate Nucleation ﻿

Understanding the Phase Behavior of Tetrahydrofuran + Carbon Dioxide, + Methane, and + Water Binary Mixtures from the SAFT-VR Approach ﻿

Vapour–liquid phase equilibria and interfacial properties of fatty acid methyl esters from molecular dynamics simulations ﻿

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

Density functional theory for the prediction of interfacial properties of molecular fluids within the SAFT-g coarse-grained approach

Effect of molecular flexibility of Lennard-Jones chains on vapor-liquid interfacial properties

Equilibrio de fases y propiedades interfaciales de sistemas moleculares de interés industrial

On interfacial properties of tetrahydrofuran : atomistic and coarse-grained models from molecular dynamics simulation

Propiedades interfaciales y equilibrio de fase de promotores/inhibidores de hidratos mediante dinámica molecular

Simulation of the carbon dioxide hydrate-water interfacial energy

Solubility of Methane in Water: Some Useful Results for Hydrate Nucleation

Understanding the Phase Behavior of Tetrahydrofuran + Carbon Dioxide, + Methane, and + Water Binary Mixtures from the SAFT-VR Approach

Vapour–liquid phase equilibria and interfacial properties of fatty acid methyl esters from molecular dynamics simulations

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

Density functional theory for the prediction of interfacial properties of molecular fluids within the SAFT-g coarse-grained approach

Effect of molecular flexibility of Lennard-Jones chains on vapor-liquid interfacial properties

Equilibrio de fases y propiedades interfaciales de sistemas moleculares de interés industrial

On interfacial properties of tetrahydrofuran : atomistic and coarse-grained models from molecular dynamics simulation

Propiedades interfaciales y equilibrio de fase de promotores/inhibidores de hidratos mediante dinámica molecular

Simulation of the carbon dioxide hydrate-water interfacial energy

Solubility of Methane in Water: Some Useful Results for Hydrate Nucleation

Understanding the Phase Behavior of Tetrahydrofuran + Carbon Dioxide, + Methane, and + Water Binary Mixtures from the SAFT-VR Approach

Vapour–liquid phase equilibria and interfacial properties of fatty acid methyl esters from molecular dynamics simulations