Thesis Collection
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Browsing by Author "Martínez Piñeiro, Manuel"
Now showing items 1-9 of 9
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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 Examination of the Excess Thermodynamic Properties of Flexible Molecules from a Molecular Modelling Perspective
dos Ramos, María Carolina; Villegas Páez, Ana; Martínez Piñeiro, Manuel; Jiménez Blas, Felipe (Elsevier, 2014)
Excess thermodynamic properties provide fundamental information on the intermolecular interactions in multicomponent fluid mixtures. However, very often only phase equilibria is used to test the accuracy of any theory or ... -
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 ... -
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 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 ... -
Understanding the interfacial behavior in isopycnic Lennard-Jones mixtures by computer simulations
Garrido, José Matías; Martínez Piñeiro, Manuel; Mejía, Andrés; Jiménez Blas, Felipe (Royal Society of Chemistry, 2016)
The physical characterization of the singular interfacial behavior of heterogeneous fluid systems is a very important step in preliminary stages of the design process, and also in the subsequent procedures for the determination ... -
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 ...
