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Now showing items 1-20 of 397
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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 ... -
Scattering of low-energy electrons by polar molecules : an analytic approach
Gómez Camacho, Joaquín; Pérez Bernal, Francisco; Arias Carrasco, José Miguel (American Physical Society, 1998)
The scattering of low-energy electrons by polar molecules is considered. The excitation to the rotational states in the sudden approximation and the effect of the Coulomb dipole force to all orders are taken into account. ... -
The interacting boson model with SU(3) charge symmetry and its application to even–even N≈Z nuclei
García Ramos, José Enrique; Van Isacker, P. (Elsevier, 1999)
The isospin-invariant interacting boson model IBM-3 is analyzed in situations where SUT (3) charge symmetry [or, equivalently, UL(6) sd symmetry] is conserved. Analytic expressions for energies, electromagnetic ... -
The vibronically-resolved emission spectrum of disulfur monoxide S2O : an algebraic calculation and quantitative interpretation of Franck–Condon transition intensities
Müller, T.; Vaccaro, P. H.; Pérez Bernal, Francisco; Iachello, F. (American Institute of Physics, 1999)
Emission spectra obtained from jet-cooled disulfur monoxide (S2O) molecules have been interpreted by means of a novel Lie algebraic formalism that makes possible the facile evaluation of multidimensional Franck–Condon ... -
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. ... -
Configuration localized wave functions : general formalism and applications to vibrational spectroscopy of diatomic molecules
Pérez Bernal, Francisco; Arias Carrasco, José Miguel; Carvajal Zaera, Miguel; Gómez Camacho, Joaquín (American Physical Society, 2000)
A general formalism for constructing configuration localized states for one-dimensional potentials is presented. It allows the evaluation of accurate approximations to the vibrational matrix elements of the momentum operator ... -
A quantitative study of non-Condon effects in the S2O C̃→X̃ emission spectrum
Iachello, F.; Pérez Bernal, Francisco; Müller, T.; Vaccaro, P. H. (American Institute of Physics, 2000)
A novel technique has been developed for the quantitative study of vibronically-resolved transition intensities in polyatomic molecules beyond the Condon approximation. Matrix elements of coordinate-dependent transition ... -
Lattice calculation of 1/p² corrections to αs and of ΛQCD in the MOM scheme.
Boucaud, Ph.; Burgio, Giuseppe; Di Renzo, Francesco; Rodríguez Quintero, José (Springer Verlag, 2000-04)
We report on very strong evidence of the occurrence of power terms in α^MOM(p), the QCD running coupling constant in the ^MOM scheme, by analyzing non-perturbative measurements from the lattice three-gluon vertex between ... -
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 ... -
Coupling to breakup channels using a transformed harmonic oscillator basis
Moro, A. M.; Arias Carrasco, José Miguel; Gómez Camacho, Joaquín; Martel Bravo, Ismael; Pérez Bernal, Francisco; Crespo, R.; Nunes, F. (American Physical Society, 2001)
The application of a recently proposed procedure for discretizing the continuum to collision processes involving weakly bound nuclei is studied. In particular, the coupling to breakup states in the collision of d 1208 ... -
Remarks on the determination of the Landau gauge OPE for the asymmetric three gluon vertex
De Soto, F.; Rodríguez Quintero, José (American Physical Society, 2001-12)
We compute a compact operator product expansion ~OPE! formula describing power corrections to the perturbative expression for the asymmetric momentum subtraction–(gMOM-)renormalized running coupling constant up to the ... -
Instantons and the A (2) condensate
Boucaud, Ph.; Leroy, J. P.; Le Yaouanc, Alain; Micheli, J.; Pène, O.; Soto Borrero, Feliciano Carlos de; Donini, A.; Moutarde, Hervé; Rodríguez Quintero, José (American Physical Society, 2002)
We argue that the ⟨A2OPE⟩ condensate found in the Landau gauge on lattices, when an operator product expansion of Green’s functions is performed, might be explained by instantons. We use cooling to estimate the instanton ... -
The global phase diagram of the Gay–Berne model
Miguel Agustino, Enrique de; Vega, C. (American Institute of Physics, 2002)
The phase diagram of the Gay–Berne model with anisotropy parameters k53, k 855 has been evaluated by means of computer simulations. For a number of temperatures, NPT simulations were performed for the solid phase leading ... -
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 ... -
Continuum coupling in one-dimensional scattering using a transformed harmonic oscillator basis
Martel Bravo, Ismael; Pérez Bernal, Francisco; Rodríguez Gallardo, Manuela; Arias Carrasco, José Miguel; Gómez Camacho, Joaquín (American Physical Society, 2002)
The coupling to the continuum is studied in a one-dimensional problem that describes the interaction of a weakly bound composite object with a wall in a semiclassical approach. A transformed harmonic oscillator basis is ...
