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Browsing Investigación by Author "Jiménez Blas, Felipe"
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An accurate density functional theory for the vaporliquid 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 vaporliquid interface of associating chain molecules. The functional is based on the statistical associating fluid theory with attractive potentials ... 
Adsorption and interfacial phenomena of a LennardJones 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 vaporliquid 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 vapourliquid interface of associating fluids using a SAFTDFT 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; FigueroaGerstenmaier, Susana (AIP Publishing, 2003)In this work we have implemented the fundamentalmeasure density functional theory due to Kierlik and Rosinberg to describe the adsorption of LennardJones molecules in cylindrical pores. The accuracy of the theory in ... 
Application of the generalised SAFTVR approach for longranged squarewell 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 SAFTVR equation of state the method was extended so as to deal with wide squarewell 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 (SAFTVR) 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, JeanPhilippe (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 LennardJones 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., vaporliquid and fluidsolid equilibria! of rigid linear LennardJones ~LJ! chain molecules is studied. The phase diagrams for threecenter and fivecenter 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 socalled softSAFT equation of ... 
Density functional theory for the description of spherical nonassociating monomers in confined media using the SAFTVR 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 ... 
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 LennardJones molecules from direct simulation of the vapour–liquid interface. We consider mixtures with same molecular size but different dispersive energy ... 
Effect of dispersive longrange corrections to the pressure tensor: The vapourliquid interfacial properties of the LennardJones system revisited
Martínez Ruiz, Francisco José, Físico; Jiménez Blas, Felipe; Mendiboure, Bruno; MorenoVentas Bravo, Ignacio (AIP Publishing, 2014)We propose an extension of the improved version of the inhomogeneous longrange 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 LennardJones chains on vaporliquid interfacial properties
Jiménez Blas, Felipe; MorenoVentas 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 LennardJones monomeric units from direct simulation of the vaporliquid interface. The results obtained are ... 
Excess properties of LennardJones 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 LennardJones 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 LennardJones chains. Chainlike molecules are formed by LennardJones spherical sites that are tangentially bonded. ... 
Excess thermodynamic properties of chainlike mixtures. II. Selfassociating systems: predictions from softSAFT and molecular simulation
Jiménez Blas, Felipe (Taylor and Francis, 2002)The excess thermodynamic behaviour of selfassociating binary mixtures of chainlike molecules is studied using modi®ed statistical associating fluid theory, the socalled softSAFT equation of state. The chainlike molecules ... 
Extending Wertheim’s perturbation theory to the solid phase of LennardJones chains: Determination of the global phase diagram
Jiménez Blas, Felipe; Vega, C.; Galindo, Amparo (AIP Publishing, 2002)Wertheim’s first order thermodynamic perturbation theory (TPT1) [M. S. Wertheim, J. Chem. Phys. 87, 7323 (1987)] is extended to model the solid phase of chains whose monomers interact via a LennardJones potential. Such ... 
Extension of the TestArea methodology for calculating solidfluid interfacial tensions in cylindrical geometry
Jiménez Blas, Felipe; Mendiboure, B. (AIP Publishing, 2013)We extend the wellknown TestArea methodology of Gloor et al. [J. Chem. Phys. 123, 134703 (2005)], originally proposed to evaluate the surface tension of planar fluidfluid interfaces along a computer simulation in the ...