The STATFLUX code: a statistical method for calculation of flow and set of parameters, based on the Multiple-Compartment Biokinetical Model

The code STATFLUX, implementing a new and simple statistical procedure for the calculation of transfer coefficients in radionuclide transport to animals and plants, is proposed. The method is based on the general multiple-compartment model, which uses a system of linear equations involving geometrical volume considerations. Flow parameters were estimated by employing two different least-squares procedures: Derivative and Gauss-Marquardt methods, with the available experimental data of radionuclide concentrations as the input functions of time. The solution of the inverse problem, which relates a given set of flow parameter with the time evolution of concentration functions, is achieved via a Monte Carlo Simulation procedure.Program summaryTitle of program: STATFLUXCatalogue identifier: ADYS_v1_0Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADYS_v1_0Program obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandLicensing provisions: noneComputer for which the program is designed and others on which it has been tested: Micro-computer with Intel Pentium III, 3.0 GHzInstallation: Laboratory of Linear Accelerator, Department of Experimental Physics, University of São Paulo, BrazilOperating system: Windows 2000 and Windows XPProgramming language used: Fortran-77 as implemented in Microsoft Fortran 4.0. NOTE: Microsoft Fortran includes non-standard features which are used in this program. Standard Fortran compilers such as, g77, f77, ifort and NAG95, are not able to compile the code and therefore it has not been possible for the CPC Program Library to test the program.Memory, required to execute with typical data: 8 Mbytes of RAM memory and 100 MB of Hard disk memoryNo. of bits in a word: 16No. of lines in distributed program, including test data, etc.: 6912No. of bytes in distributed Program, including test data, etc.: 229 541Distribution format: tar.gzNature of the physical problem: the investigation of transport mechanisms for radioactive substances, through environmental pathways, is very important for radiological protection of populations. One such pathway, associated with the food chain, is the grass-animal-man sequence. The distribution of trace elements in humans and laboratory animals has been intensively studied over the past 60 years [R.C. Pendlenton, C.W. Mays, R.D. Lloyd, A.L. Brooks, Differential accumulation of iodine-131 from local fallout in people and milk, Health Phys. 9 (1963) 1253-1262]. In addition, investigations on the incidence of cancer in humans, and a possible causal relationship to radioactive fallout, have been undertaken [E.S. Weiss, M.L. Rallison, W.T. London, W.T. Carlyle Thompson, Thyroid nodularity in southwestern Utah school children exposed to fallout radiation, Amer. J. Public Health 61 (1971) 241-249; M.L. Rallison, B.M. Dobyns, F.R. Keating, J.E. Rall, F.H. Tyler, Thyroid diseases in children, Amer. J. Med. 56 (1974) 457-463; J.L. Lyon, M.R. Klauber, J.W. Gardner, K.S. Udall, Childhood leukemia associated with fallout from nuclear testing, N. Engl. J. Med. 300 (1979) 397-402]. From the pathways of entry of radionuclides in the human (or animal) body, ingestion is the most important because it is closely related to life-long alimentary (or dietary) habits. Those radionuclides which are able to enter the living cells by either metabolic or other processes give rise to localized doses which can be very high. The evaluation of these internally localized doses is of paramount importance for the assessment of radiobiological risks and radiological protection. The time behavior of trace concentration in organs is the principal input for prediction of internal doses after acute or chronic exposure. The General Multiple-Compartment Model (GMCM) is the powerful and more accepted method for biokinetical studies, which allows the calculation of concentration of trace elements in organs as a function of time, when the flow parameters of the model are known. However, few biokinetics data exist in the literature, and the determination of flow and transfer parameters by statistical fitting for each system is an open problem.Restriction on the complexity of the problem: This version of the code works with the constant volume approximation, which is valid for many situations where the biological half-live of a trace is lower than the volume rise time. Another restriction is related to the central flux model. The model considered in the code assumes that exist one central compartment (e.g., blood), that connect the flow with all compartments, and the flow between other compartments is not included.Typical running time: Depends on the choice for calculations. Using the Derivative Method the time is very short (a few minutes) for any number of compartments considered. When the Gauss-Marquardt iterative method is used the calculation time can be approximately 5-6 hours when similar to 15 compartments are considered. (C) 2006 Elsevier B.V. All rights reserved.

UNITARY POLE APPROXIMATION FOR THE COULOMB-PLUS-YAMAGUCHI POTENTIAL AND APPLICATION TO A 3-BODY BOUND-STATE CALCULATION

The unitary pole approximation is used to construct a separable representation for a potential U which consists of a Coulomb repulsion plus an attractive potential of the Yamaguchi type. The exact bound-state wave function is employed. U is chosen as the potential which binds the proton in the 1d5/2 single-particle orbit in F-17. Using the separable representation derived for U, and assuming a separable Yamaguchi potential to describe the 1d5/2 neutron in O-17, the energies and wave functions of the ground state (1+) and the lowest 0+ state of F-18 are calculated in the Gore-plus-two-nucleons model solving the Faddeev equations.

Molecular orbital calculation for the model compounds of kainoid amino acids, agonists of excitatory amino acid receptors. Does the kainoid C4-substituent directly interact with the receptors?

Kainoid amino acids are agonists of the AMPA/kainate receptors and exhibit highly potent neuroexcitatory activity. From the results of extensive structure-activity relationship studies, we previously postulated that the C4-substituent of the kainoid amino acids interacts with an allosteric site of the glutamate receptor with electron-donating character. In order to investigate the mode of action in more detail, molecular orbital calculation for model compounds of the kainoid were performed. The results indicated that the HOMO energy level of the C4-substituent is involved in the potent neuroexcitatory activity, thus supporting our hypothesis. (C) 2002 Elsevier B.V. Ltd. All rights reserved.

Drude's model calculation rule on electrical transport in Sb-doped SnO2 thin films, deposited via sol-gel

The evaluation of free carrier concentration based on Drude's theory can be performed by the use of optical transmittance in the range 800-2000 nm (near infrared) for Sb-doped SnO2 thin films. In this article, we estimate the free carrier concentration for these films, which are deposited via sol-gel dip-coating. At approximately 900 mn, there is a separation among transmittance curves of doped and undoped samples. The plasma resonance phenomena approach leads to free carrier concentration of about 5 x 1020 cm(-3). The increase in the Sb concentration increases the film conductivity; however, the magnitude of measured resistivity is still very high. The only way to combine such a high free carrier concentration with a rather low conductivity is to have a very low mobility. It becomes possible when the crystallite dimensions are taken into account. We obtain grains with 5 nm of average size by estimating the grain size from X-ray diffraction data, and by using line broadening in the diffraction pattern. The low conductivity is due to very intense scattering at the grain boundary, which is created by the presence of a large amount of nanoscopic crystallites. Such a result is in accordance with X-ray photoemission spectroscopy data that pointed to Sb incorporation proportional to the free electron concentration, evaluated according to Drude's model. (c) 2006 Elsevier Ltd. All rights reserved.

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.

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.

All electron fully relativistic Dirac-Fock calculation for darmstadtium carbide using prolapse free basis set

For the first time, ab inito all electron fully relativistic and correlated Dirac-Fock calculations with prolapse free basis set are reported for a Super Heavy Element. We investigated the relativistic effects on bonding and on some spectroscopic constants for the darmstadtium carbide and our results at DF/CCSD(T) with a prolapse free basis set suggest for R-e, omega(e) and D-e the values of 174 pm, 1114 cm(-1) and 7.29 eV, respectively. These values are very similar to the values for PtC found on literature. It was also found that prolapse free basis set may be important to estimate the dissociation energy using Relativistic 4-components correlated methods. (c) 2007 ELsevier B.V. All rights reserved.

CALCULATION of MAGNETODONOR STATES IN InP and POLARON EFFECTS

Far-infrared transitions in polar semiconductors are known to be affected by the presence of shallow donor impurities, external magnetic fields and the electron-LO-phonon interaction. We calculate the magnetodonor states in indium phosphide by a diagonalization procedure, and introduce the electron-phonon interaction by the Frohlich term. The main effects of this perturbation are calculated by a multi-level version of the Wigner-Brillouin theory. We determine the transition energies, from the ground state to excited states, and find good qualitative agreement with recently reported absorption-spectroscopy measurements in the 100-800 cm(-1) range, with applied magnetic fields up to 30 T. Our calculations suggest that experimental peak splittings in the 400-450 cm(-1) range are due to the electron-phonon interaction.

Computational Aspects of the Calculation of Isometry Groups in General Relativity

We describe the ideas behind the package 'isometry', implemented in Maple to calculate isometry groups of dimensions 2, 3 and 4 in General Relativity. The package extends the functionality of previous programs written to perform invariant classification of space-times in General Relativity. Programming solutions used to surmount problems encountered with the calculation of eigenvectors and the determination of the signs of expressions are described. We also show how the package can be used to find the Killing vectors of a space-time.

Symmetries and time evolution in discrete phase spaces: a soluble model calculation

Using the flexibility and constructive definition of the Schwinger bases, we developed different mapping procedures to enhance different aspects of the dynamics and of the symmetries of an extended version of the two-level Lipkin model. The classical limits of the dynamics are discussed in connection with the different mappings. Discrete Wigner functions are also calculated. © 1995.

Dynamical calculation of direct muon-transfer rates from thermalized muonic hydrogen to C6+ and O8+

Moun-transfer reactions from muonic hydrogen to carbon and oxygen nuclei employing a full quantum-mechanical few-body description of rearrangement scattering were studied by solving the Faddeev-Hahn-type equations using close-coupling approximation. The application of a close-coupling-type ansatz led to satisfactory results for direct muon-transfer reactions from muonic hydrogen to C6+ and O8+.

Analytical functions for the calculation of hyperspherical potential curves of atomic systems

We present angular basis functions for the Schrödinger equation of two-electron systems in hyperspherical coordinates. By using the hyperspherical adiabatic approach, the wave functions of two-electron systems are expanded in analytical functions, which generalizes the Jacobi polynomials. We show that these functions, obtained by selecting the diagonal terms of the angular equation, allow efficient diagonalization of the Hamiltonian for all values of the hyperspherical radius. The method is applied to the determination of the 1S e energy levels of the Li + and we show that the precision can be improved in a systematic and controllable way. ©2000 The American Physical Society.

Variational calculation of positronium-helium-atom scattering length

A basis-set calculation scheme for S-waves Ps-He elastic scattering below the lowest inelastic threshold was formulated using a variational expression for the transition matrix. The scheme was illustrated numerically by calculating the scattering length in the electronic doublet state: a=1.0±0.1 a.u.

Determination of a method for calculation of allometric condition factor of fish

There is no agreement among authors that study fish condition by the allometric method (K=W/Lb) with regard to the best procedure for b coefficient calculation. Some authors use a constant coefficient for all sub-samples (seasons of the year, for instance), whilst others calculate b value for each sub-sample. To demonstrate which of these methods fits better, this study verified that the use of one b value for each sub-sample leads to distortion of Condition Factor values. Comparing the two tested methods, it may be concluded that the method which calculates b coefficient from groupings of all individuals and uses b as a constant value for all sub-samples is the most convenient method to study fish condition.