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Browsing by Author "Jiménez Blas, Felipe"
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An accurate density functional theory for the vapor-liquid interface of associating chain molecules based on the statistical associating fluid theory for potentials of variable range
Gloor, Guy J.; Jackson, George; Jiménez Blas, Felipe
; Martín del Rio, Elvira Fátima; Miguel Agustino, Enrique de (American Institute of Physics, 2004)
A Helmholtz free energydensity functional is developed to describe the vapor-liquid interface of associating chain molecules. The functional is based on the statistical associating fluid theory with attractive potentials ... -
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 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 ... -
An examination of the vapour-liquid interface of associating fluids using a SAFT-DFT approach
Jiménez Blas, Felipe; Martín del Rio, Elvira Fátima; Miguel Agustino, Enrique de; Jackson, George (Taylor and Francis, 2001)
With a realistic description of the free energy of bulk fluids, it is now possible to make accurate predictions at the molecular level for the phase behaviour of systems as complex as aqueous solutions of amphiphiles, ... -
Application of the fundamental measure density functional theory to the adsorption in cylindrical pores
Jiménez Blas, Felipe; Vega, Lourdes F.; Bonet Ávalos, Josep; Figueroa-Gerstenmaier, Susana (AIP Publishing, 2003)
In this work we have implemented the fundamental-measure density functional theory due to Kierlik and Rosinberg to describe the adsorption of Lennard-Jones molecules in cylindrical pores. The accuracy of the theory in ... -
Application of the generalised SAFT-VR approach for long-ranged square-well potentials to model the phase behaviour of real fluids
dos Ramos, María Carolina; Docherty, Hugh; Jiménez Blas, Felipe; Galindo, Amparo (Elsevier, 2009)
In a recent generalisation of the SAFT-VR equation of state the method was extended so as to deal with wide square-well ranges, namely, 1.2 ≤ λ ≤ 3.0 [B. H. Patel, H. Docherty, S. Varga, A. Galindo, and G. C. Maitland. ... -
Classical density functional theory for the prediction of the surface tension and interfacial properties of fluids mixtures of chain molecules based on the statistical associating fluid theory for potentials of variable range
Llovel, Fèlix; Galindo, Amparo; Jiménez Blas, Felipe; Jackson, George (AIP Publishing, 2010)
The statistical associating fluid theory for attractive potentials of variable range (SAFT-VR) density functional theory (DFT) developed by [G. J. Gloor et al., J. Chem. Phys. 121, 12740 (2004)] is revisited and generalized ... -
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 ... -
Computer simulation study of the global phase behavior of linear rigid Lennard-Jones chain molecules : comparison with flexible models
Galindo, A.; Vega, C.; Sanz, E.; MacDowell, Luis G.; Miguel Agustino, Enrique de; Jiménez Blas, Felipe (American Institute of Physics, 2004)
The global phase behavior ~i.e., vapor-liquid and fluid-solid equilibria! of rigid linear Lennard-Jones ~LJ! chain molecules is studied. The phase diagrams for three-center and five-center rigid model molecules are ... -
Critical behavior and partial miscibility phenomena in binary mixtures of hydrocarbons by the statistical associating fluid theory
Jiménez Blas, Felipe; Vega, Lourdes F. (AIP Publishing, 1998)
Predictions of critical lines and partial miscibility of binary mixtures of hydrocarbons have been made by using a modified version of the statistical associating fluid theory (SAFT). The so-called soft-SAFT equation of ... -
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 ... -
Determination of interfacial tension of binary mixtures from perturbative approaches
Martínez Ruiz, Francisco José, Físico; Jiménez Blas, Felipe (Taylor and Francis, 2015)
We determine the interfacial properties of mixtures of spherical Lennard-Jones molecules from direct simulation of the vapour–liquid interface. We consider mixtures with same molecular size but different dispersive energy ... -
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)] ... -
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
(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 ... -
Excess properties of Lennard-Jones binary mixtures from computer simulation and theory
Jiménez Blas, Felipe; Fujihara, Ichiro (Taylor and Francis, 2002)
Monte Carlo simulation and theory are used to calculate the excess thermodynamic properties of binary mixtures of spherical Lennard-Jones molecules. We study the excess functions of three binary mixtures characterized by ... -
Excess Thermodynamic Properties of Chainlike Mixtures. 1. Predictions from the Soft−SAFT Equation of State and Molecular Simulation
Jiménez Blas, Felipe (American Institute of Physics, 2000)
Monte Carlo simulation and theory are used to calculate excess thermodynamic properties of binary mixtures of Lennard-Jones chains. Chainlike molecules are formed by Lennard-Jones spherical sites that are tangentially bonded. ...
