Browsing DFA  Artículos by Issue Date
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Critical behavior and partial miscibility phenomena in binary mixtures of hydrocarbons by the statistical associating fluid theory
(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 ... 
Scattering of lowenergy electrons by polar molecules : an analytic approach
(American Physical Society, 1998)The scattering of lowenergy 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
(Elsevier, 1999)The isospininvariant interacting boson model IBM3 is analyzed in situations where SUT (3) charge symmetry [or, equivalently, UL(6) sd symmetry] is conserved. Analytic expressions for energies, electromagnetic ... 
The vibronicallyresolved emission spectrum of disulfur monoxide S2O : an algebraic calculation and quantitative interpretation of Franck–Condon transition intensities
(American Institute of Physics, 1999)Emission spectra obtained from jetcooled 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
(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. ... 
Configuration localized wave functions : general formalism and applications to vibrational spectroscopy of diatomic molecules
(American Physical Society, 2000)A general formalism for constructing configuration localized states for onedimensional potentials is presented. It allows the evaluation of accurate approximations to the vibrational matrix elements of the momentum operator ... 
A quantitative study of nonCondon effects in the S2O C̃→X̃ emission spectrum
(American Institute of Physics, 2000)A novel technique has been developed for the quantitative study of vibronicallyresolved transition intensities in polyatomic molecules beyond the Condon approximation. Matrix elements of coordinatedependent transition ... 
Lattice calculation of 1/p² corrections to αs and of ΛQCD in the MOM scheme.
(Springer Verlag, 200004)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 nonperturbative measurements from the lattice threegluon vertex between ... 
An examination of the vapourliquid interface of associating fluids using a SAFTDFT approach
(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 secondorder Wertheim’s thermodynamic perturbation theory
(AIP Publishing, 2001)We present an extension of the statistical associating fluid theory (SAFT) for branched chain molecules using Wertheim’s first and secondorder thermodynamic perturbation theory with a hardsphere reference fluid (SAFTB). ... 
Improved vapor–liquid equilibria predictions for LennardJones chains from the statistical associating fluid dimer theory: Comparison with Monte Carlo simulations
(2001)The statistical associating fluid theory (SAFT), with monomer and dimer LennardJones (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
(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
(American Physical Society, 200112)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
(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
(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+nalkane mixtures using the SAFTVR approach with transferable parameters
(Elsevier, 2002)The statistical associating fluid theory for potentials of variable range (SAFTVR) is used to examine the phase behaviour in the CO2 + nalkane homologous series. A unique set of transferable parameters for the unlike ... 
Excess properties of LennardJones binary mixtures from computer simulation and theory
(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. II. Selfassociating systems: predictions from softSAFT and molecular simulation
(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
(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 ... 
Continuum coupling in onedimensional scattering using a transformed harmonic oscillator basis
(American Physical Society, 2002)The coupling to the continuum is studied in a onedimensional problem that describes the interaction of a weakly bound composite object with a wall in a semiclassical approach. A transformed harmonic oscillator basis is ...