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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 ... -
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. ... -
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, ... -
Thermodynamic properties and phase equilibria of branched chain fluids using first- and second-order Wertheim’s thermodynamic perturbation theory
Jiménez Blas, Felipe; Vega, Lourdes F. (AIP Publishing, 2001)
We present an extension of the statistical associating fluid theory (SAFT) for branched chain molecules using Wertheim’s first- and second-order thermodynamic perturbation theory with a hard-sphere reference fluid (SAFT-B). ... -
Improved vapor–liquid equilibria predictions for Lennard-Jones chains from the statistical associating fluid dimer theory: Comparison with Monte Carlo simulations
Jiménez Blas, Felipe; Vega, Lourdes F. (2001)
The statistical associating fluid theory (SAFT), with monomer and dimer Lennard-Jones (LJ) reference fluids, is used to predict the phase equilibria of pure chains with different lengths. Predictions from the two versions ... -
Study of the high pressure phase behaviour of CO2+n-alkane mixtures using the SAFT-VR approach with transferable parameters
Jiménez Blas, Felipe; Galindo, Amparo (Elsevier, 2002)
The statistical associating fluid theory for potentials of variable range (SAFT-VR) is used to examine the phase behaviour in the CO2 + n-alkane homologous series. A unique set of transferable parameters for the unlike ... -
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. II. Self-associating systems: predictions from soft-SAFT and molecular simulation
Jiménez Blas, Felipe (Taylor and Francis, 2002)
The excess thermodynamic behaviour of self-associating binary mixtures of chainlike molecules is studied using modi®ed statistical associating fluid theory, the so-called soft-SAFT equation of state. The chainlike molecules ... -
Extending Wertheim’s perturbation theory to the solid phase of Lennard-Jones 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 Lennard-Jones potential. Such ... -
The phase diagram of the two center Lennard-Jones model as obtained from computer simulation and Wertheim’s thermodynamic perturbation theory
Vega, C.; Miguel Agustino, Enrique de; Jiménez Blas, Felipe; Galindo, A. (American Institute of Physics, 2003)
The global phase diagram (i.e., vapor–liquid and fluid–solid equilibrium) of two-center Lennard-Jones (2CLJ) model molecules of bond length L=σ has been determined by computer simulation. The vapor–liquid equilibrium ... -
Study of the solid–liquid–vapour phase equilibria of flexible chain molecules using Wertheim’s thermodynamic perturbation theory
Jiménez Blas, Felipe; Galindo, Amparo; Vega, Carlos (Taylor and Francis, 2003)
The phase diagram of flexible molecules formed by freely-jointed tangent spheres is studied using the first-order thermodynamic perturbation theory of Wertheim for both fluid and solid phases. A mean-field term is added ... -
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 ... -
Fluid–solid equilibria of flexible and linear rigid tangent chains from Wertheim’s thermodynamic perturbation theory
Jiménez Blas, Felipe; Sanz, Eduardo; Vega, C.; Galindo, Amparo (AIP Publishing, 2003)
An extension of Wertheim’s first-order thermodynamic perturbation theory is proposed to describe the global phase behavior of linear rigid tangent hard sphere chains. The extension is based on a scaling proposed recently ... -
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 ... -
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 ... -
Stability of smectic phases in the Gay–Berne model
Miguel Agustino, Enrique de; Martín del Rio, Elvira Fátima; Jiménez Blas, Felipe (AIP Publishing, 2004)
We present a detailed computer simulation study of the phase behavior of the Gay–Berne liquid crystal model with molecular anisotropy parameter k=4.4. According to previous investigations: (i) this model exhibits isotropic ... -
Test-area simulation method for the direct determination of the interfacial tension of systems with continuous or discontinuous potentials
Gloor, Guy J.; George, Jackson; Jiménez Blas, Felipe; Miguel Agustino, Enrique de (American Institute of Physics, 2005)
A novel test-area TA technique for the direct simulation of the interfacial tension of systems interacting through arbitrary intermolecular potentials is presented in this paper. The most commonly used method invokes ... -
Molecular simulation of model liquid crystals in a strong aligning field
Miguel Agustino, Enrique de; Jiménez Blas, Felipe; Martín del Rio, Elvira Fátima (Taylor and Francis, 2006)
We report a computer simulation study of systems of perfectly aligned molecules interacting through the Gay–Berne (GB) potential model for two different values of the molecular anisotropy parameter k, namely 3 and 4.4. The ... -
Theory of phase equilibria for model mixtures of n-alkanes, perfluoroalkanes and perfluoroalkylalkane diblock surfactants
dos Ramos, María Carolina; Jiménez Blas, Felipe (Taylor and Francis, 2007)
An extension of the SAFT-VR equation of state, the so-called hetero-SAFT approach [Y. Peng, H. Zhao, and C. McCabe, Molec. Phys. 104, 571 (2006)], is used to examine the phase equilibria exhibited by a number of model ... -
Modelling the phase equilibria and excess properties of the water + carbon dioxide binary mixture
dos Ramos, María Carolina; Jiménez Blas, Felipe; Galindo, Amparo (Elsevier, 2007)
The high-pressure phase diagram and excess thermodynamic properties of the binary mixture of carbon dioxide and water are examined using the statistical associating fluid theory for potentials of variable range (SAFT-VR). ...
