Self-consistent equilibrium calculation through a direct variational technique in tokamak plasmas

A self-consistent equilibrium calculation, valid for arbitrary aspect ratio tokamaks, is obtained through a direct variational technique that reduces the equilibrium solution, in general obtained from the 2D Grad-Shafranov equation, to a 1D problem in the radial flux coordinate rho. The plasma current profile is supposed to have contributions of the diamagnetic, Pfirsch-Schluter and the neoclassical ohmic and bootstrap currents. An iterative procedure is introduced into our code until the flux surface averaged toroidal current density (J(T)), converges to within a specified tolerance for a given pressure profile and prescribed boundary conditions. The convergence criterion is applied between the (J(T)) profile used to calculate the equilibrium through the variational procedure and the one that results from the equilibrium and given by the sum of all current components. The ohmic contribution is calculated from the neoclassical conductivity and from the self-consistently determined loop voltage in order to give the prescribed value of the total plasma current. The bootstrap current is estimated through the full matrix Hirshman-Sigmar model with the viscosity coefficients as proposed by Shaing, which are valid in all plasma collisionality regimes and arbitrary aspect ratios. The results of the self-consistent calculation are presented for the low aspect ratio tokamak Experimento Tokamak Esferico. A comparison among different models for the bootstrap current estimate is also performed and their possible Limitations to the self-consistent calculation is analysed.

SELF-CONSISTENT SOLUTION OF THE SCHWINGER-DYSON EQUATIONS FOR THE NUCLEON AND MESON PROPAGATORS

The Schwinger-Dyson equations for the nucleon and meson propagators are solved self-consistently in an approximation that goes beyond the Hartree-Fock approximation. The traditional approach consists in solving the nucleon Schwinger-Dyson equation with bare meson propagators and bare meson-nucleon vertices; the corrections to the meson propagators are calculated using the bare nucleon propagator and bare nucleon-meson vertices. It is known that such an approximation scheme produces the appearance of ghost poles in the propagators. In this paper the coupled system of Schwinger-Dyson equations for the nucleon and the meson propagators are solved self-consistently including vertex corrections. The interplay of self-consistency and vertex corrections on the ghosts problem is investigated. It is found that the self-consistency does not affect significantly the spectral properties of the propagators. In particular, it does not affect the appearance of the ghost poles in the propagators.

Self-consistent quantum effects in the quark meson coupling model

We derive the equation of state of nuclear matter for the quark-meson coupling model taking into account quantum fluctuations of the σ meson as well as vacuum polarization effects for the nucleons. This model incorporates explicitly quark degrees of freedom with quarks coupled to the scalar and vector mesons. Quantum fluctuations lead to a softer equation of state for nuclear matter giving a lower value of incompressibility than would be reached without quantum effects. The in-medium nucleon and σ-meson masses are also calculated in a self-consistent manner. The spectral function of the σ meson is calculated and the σ mass has the value increased with respect to the purely classical approximation at high densities.

Vacuum polarization effects in hyperon-rich dense matter - a nonperturbative treatment

We derive the equation of state (EOS) for electrically charged neutral dense matter using the quantum hadrodynamics (QHD) model. This is carried out in a non-perturbative manner including quantum corrections for baryons through a realignment of vacuum with baryon-antibaryon condensates. This yields the results of relativistic Hartree approximation of summing over baryonic tadpole diagrams. The quantum corrections from the scalar meson is also taken into account in a similar way. This leads to a softening of the EOS for the hyperonic matter. The formalism also allows Lis to make a self-consistent calculation of the in-medium sigma meson mass. The effects of such quantum corrections on the composition of charged neutral dense matter is considered. The effect of the resulting EOS on the structure of neutron stars is also studied.

Relativistic deformed mean-field calculation of binding energy differences of mirror nuclei

Binding energy differences of mirror nuclei for A = 15, 17, 27, 29, 31, 33, 39 and 41 are calculated in the framework of relativistic deformed mean-field theory. To fully include the effects of the polarization of the nuclear core due to the extra particle or hole, the spatial components of the vector meson fields and the photon are taken into account in a self-consistent manner. The calculated binding energy differences are systematically smaller than the experimental values and lend support to the existency of the Okamoto-Nolen-Schiffer anomaly found decades ago in nonrelativistic calculations, For the majority of the nuclei studied, however, the results are such that the anomaly is significantly smaller than the one obtained within state-of-the-art nonrelativistic calculations.

A theoretical analysis on the intramolecular proton transfer of alpha-alanine in an aqueous medium

Intramolecular proton transfer from oxygen to nitrogen atoms in the alpha-alanine amino acid has been studied by ab initio methods at the HF/6-31G*, HF/6-31 ++ G** and MP2/6-31 ++ G** levels of calculation including the solvent effects by means of self-consistent reaction field theory. An analysis of the results based on the natural bond orbital charges shows that the transition structure presents an imbalance in the sense that the charge shift lags behind the proton transfer and that the bond formation is always in advance with respect to the bond cleavage. All calculation levels show that the barrier height associated with the conformational change on alpha-alanine is larger than the proton transfer process. (C) 1998 Elsevier B.V. B.V. All rights reserved.

Study of the (D)over-barN Interaction in a QCD Coulomb Gauge Quark Model

We study the (D) over barN interaction at low energies with a quark model inspired in the QCD Hamiltonian in Coulomb gauge. The model Hamiltonian incorporates a confining Coulomb potential extracted from a self-consistent quasiparticle method for the gluon degrees of freedom, and transverse-gluon hyperfine interaction consistent with a finite gluon propagator in the infrared. Initially a constituent-quark mass function is obtained by solving a gap equation and baryon and meson bound-states are obtained in Fock space using a variational calculation. Next, having obtained the constituent-quark masses and the hadron waves functions, an effective meson-nucleon interaction is derived from a quark-interchange mechanism. This leads to a short range meson-baryon interaction and to describe long-distance physics vector- and scalar-meson exchanges described by effective Lagrangians are incorporated. The derived effective (D) over barN potential is used in a Lippmann-Schwinger equation to obtain phase shifts. The results are compared with a recent similar calculation using the nonrelativistic quark model.

Relativistic RPA for isobaric analogue and Gamow-Teller resonances in closed shell nuclei

We perform a self-consistent relativistic RPA calculation for the isobaric analogue and Gamow-Teller resonances based on relativistic mean field theory results for the ground states of 48Ca, 90Zr and 208Pb. We use the parameter set NL1 for the σ, ω and ρ mesons, and experimental values for the pion and nucleon. An extra parameter, related to the intensity of the contact term in the pion-exchange interaction, is crucial to reproduce the latter resonances. © 1998 Published by Elsevier Science B.V. All rights reserved.

A joint theoretical and kinetic investigation on the fragmentation of (N-halo)-2-amino cycloalkanecarboxylates

A combined theoretical and experimental study to elucidate the molecular mechanism for the Grob fragmentation of different (N-halo)-2-amino cyclocarboxylates with the nitrogen atom in exocyclic position: (N-Cl)-2-amino cyclopropanecarboxylate (1), (N-Cl)-2-amino cyclobutanecarboxylate (2), (N-Cl)-2-amino cyclopentanecarboxylate (3) and (N-Cl)-2-amino cyclohexanecarboxylate (4), and the corresponding acyclic compounds, (N-Cl)-2-amino isobutyric acid (A), (N-Cl)-2-amino butyric acid (B), has been carried out. The kinetics of decomposition for these compounds and related bromine derivatives were experimentally determined by conventional and stopped-flow UV spectrophotometry. The reaction products have been analyzed by GC and spectrophotometry. Theoretical analysis is based in the localization of stationary points (reactants and transition structures) on the potential energy surface. Calculations were carried out at B3LYP/6-31+G* and MP2/6-31+G* computing methods in the gas phase, while solvent effects have been included by means the self-consistent reaction field theory, PCM continuum model, at MP2/6-31+G* and MP4/6-31+G*//MP2/6-31+G* calculation levels. Based on both experimental and theoretical results, the different Grob fragmentation processes show a global synchronicity index close to 0.9, corresponding to a nearly concerted process. At the TSs, the N-Cl bond breaking is more advanced than the C-C cleavage process. An antiperiplanar configuration of these bonds is reached at the TSs, and this geometrical arrangement is the key factor governing the decomposition. In the case of 1 and 2 the ring strain prevents this spatial disposition, leading to a larger value of the activation barrier. Natural population analysis shows that the polarization of the N-Cl and C-C bonds along the bond-breaking process can be considered the driving force for the decomposition and that a negative charge flows from the carboxylate group to the chlorine atom to assist the reaction pathway. A comparison of theoretical and experimental results shows the relevance of calculation level and the inclusion of solvent effects for determining accurate unimolecular rate coefficients for the decomposition process. © 2002 Published by Elsevier Science B.V.

A theoretical study on cytosine tautomers in aqueous media by using continuum models

B3LYP/6-31 + + G** and MP2/6-31 + + G** calculations have been carried out to study six tautomers of the nucleic acid base cytosine in aqueous media. Solvent effects have been analyzed using the self-consistent reaction field theory with two continuum methods. Relative stabilities and optimized geometries have been calculated for the tautomers and compared with experimental data. The present results show the importance of electrostatic solvent effects in determining observable properties of the cytosine tautomers. The amino-oxo form (C1) is the most abundant tautomer in aqueous media while the other amino-oxo form (C4) is the most energetically favored when solvent effects are included. These results can be justified by the larger values of the dipole moments for both C1 and C4 tautomers. Theoretical and experimental results of the harmonic vibrational frequencies and rotational constants show good agreement. (C) 2000 Elsevier B.V. B.V. All rights reserved.

Density functional study of the 5-methylcytosine tautomers

B3LYP/6-31++G** calculations to study seven tautomers of 5-methylcytosine in aqueous media have been carried out. Optimized geometries and relative stabilities for the different tautomers have been calculated in the gas phase, including interaction with two discrete water molecules and taking into account the solvent effects by using the self-consistent reaction field theory. The role of specific and bulk contributions of solvent effect on the observable properties of the 5-methylcytosine is clarified. The amino-oxo form is the most abundant tautomer in aqueous media. A reaction pathway connecting amino-oxo and amino-hydroxy forms along the corresponding transition structures has been characterized. Good agreement between theoretical and available experimental results of harmonic vibration frequencies is found. (C) 2001 Elsevier B.V. B.V. All rights reserved.

A high dynamic range method for the direct readout of a dynamic phase change in homodyne interferometers

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Electromagnetic energy-momentum and forces in matter

We discuss the electromagnetic energy-momentum distribution and the mechanical forces of the electromagnetic field in material media. There is a long-standing controversy on these notions. The Minkowski and the Abraham energy-momentum tensors are the most well-known ones. We propose a solution of this problem which appears to be natural and self-consistent from both a theoretical and an experimental point of view. (C) 2003 Elsevier B.V. B.V. All rights reserved.

The generator coordinate method for a reaction coordinate coupled to a harmonic oscillator bath

This paper investigates the usefulness of the generator coordinate method (GCM) for treating the dynamics of a reaction coordinate coupled to a bath of harmonic degrees of freedom. Models for the unimolecular dissociation and isomerization process (proton transfer) are analyzed. The GCM results, presented in analytical form, provide a very good description and are compared to other methods Like the basis set method and multiconfiguration time dependent self-consistent field. (C) 1998 American Institute of Physics. [S0021-9606(98)50934-8].

Rho-nucleon tensor coupling and charge-exchange resonances

The Gamow-Teller resonance in Pb-208 is discussed in the context of a self-consistent RPA, based on the relativistic mean field theory. We inquire on the possibility of substituting the phenomenological Landau-Migdal force by a microscopic nucleon-nucleon interaction, generated from the rho-nucleon tensor coupling. The effect of this coupling turns out to be very small when the short range correlations are not taken into account, but too large when these correlations are simulated by the simple extraction of the contact terms from the resulting nucleon-nucleon interaction. (C) 2000 Elsevier B.V. B.V. All rights reserved.