WorldWideScience

Sample records for diffusion theory calculations

  1. Generalized diffusion theory for calculating the neutron transport scalar flux

    International Nuclear Information System (INIS)

    Alcouffe, R.E.

    1975-01-01

    A generalization of the neutron diffusion equation is introduced, the solution of which is an accurate approximation to the transport scalar flux. In this generalization the auxiliary transport calculations of the system of interest are utilized to compute an accurate, pointwise diffusion coefficient. A procedure is specified to generate and improve this auxiliary information in a systematic way, leading to improvement in the calculated diffusion scalar flux. This improvement is shown to be contingent upon satisfying the condition of positive calculated-diffusion coefficients, and an algorithm that ensures this positivity is presented. The generalized diffusion theory is also shown to be compatible with conventional diffusion theory in the sense that the same methods and codes can be used to calculate a solution for both. The accuracy of the method compared to reference S/sub N/ transport calculations is demonstrated for a wide variety of examples. (U.S.)

  2. Application of optimal interation strategies to diffusion theory calculations

    International Nuclear Information System (INIS)

    Jones, R.B.

    1978-01-01

    The geometric interpretation of optimal (minimum computational time) iteration strategies is applied to one- and two-group, two-dimensional diffusion-theory calculations. The method is a ''spectral/time balance'' technique which weighs the convergence enhancement of the inner iteration procedure with that of the outer iteration loop and the time required to reconstruct the source. The diffusion-theory option of the discrete-ordinates transport code DOT3.5 was altered to incorporate the theoretical inner/outer decision logic. For the two-dimensional configuration considered, the optimal strategies reduced the total number of iterations performed for a given error criterion

  3. The accuracy of the diffusion theory component of removal-diffusion theory

    International Nuclear Information System (INIS)

    Donnelly, I.J.

    1976-03-01

    The neutron fluxes in five neutron shields consisting of water, concrete, graphite, iron and an iron-water lattice respectively, have been calculated using P 1 theory, diffusion theory with the usual transport correction for anisotropic scattering (DT), and diffusion theory with a diagonal transport correction (DDT). The calculations have been repeated using transport theory for the flux above 0.5 MeV and the diffusion theories for lower energies. Comparisons with transport theory calculations reveal the accuracy of each diffusion theory when it is used for flux evaluation at all energies, and also its accuracy when used for flux evaluation below 0.5 MeV given the correct flux above 0.5 MeV. It is concluded that the diffusion component of removal-diffusion theory has adequate accuracy unless the high energy diffusion entering the shield is significantly larger than the removal flux. In general, P 1 and DT are more accurate than DDT and give similar fluxes except for shields having a large hydrogen content, in which case DT is better. Therefore it is recommended that DT be used in preference to P 1 theory or DDT. (author)

  4. Diffusion theory model for optimization calculations of cold neutron sources

    International Nuclear Information System (INIS)

    Azmy, Y.Y.

    1987-01-01

    Cold neutron sources are becoming increasingly important and common experimental facilities made available at many research reactors around the world due to the high utility of cold neutrons in scattering experiments. The authors describe a simple two-group diffusion model of an infinite slab LD 2 cold source. The simplicity of the model permits to obtain an analytical solution from which one can deduce the reason for the optimum thickness based solely on diffusion-type phenomena. Also, a second more sophisticated model is described and the results compared to a deterministic transport calculation. The good (particularly qualitative) agreement between the results suggests that diffusion theory methods can be used in parametric and optimization studies to avoid the generally more expensive transport calculations

  5. One dimensional benchmark calculations using diffusion theory

    International Nuclear Information System (INIS)

    Ustun, G.; Turgut, M.H.

    1986-01-01

    This is a comparative study by using different one dimensional diffusion codes which are available at our Nuclear Engineering Department. Some modifications have been made in the used codes to fit the problems. One of the codes, DIFFUSE, solves the neutron diffusion equation in slab, cylindrical and spherical geometries by using 'Forward elimination- Backward substitution' technique. DIFFUSE code calculates criticality, critical dimensions and critical material concentrations and adjoint fluxes as well. It is used for the space and energy dependent neutron flux distribution. The whole scattering matrix can be used if desired. Normalisation of the relative flux distributions to the reactor power, plotting of the flux distributions and leakage terms for the other two dimensions have been added. Some modifications also have been made for the code output. Two Benchmark problems have been calculated with the modified version and the results are compared with BBD code which is available at our department and uses same techniques of calculation. Agreements are quite good in results such as k-eff and the flux distributions for the two cases studies. (author)

  6. Carmen system: a code block for neutronic PWR calculation by diffusion theory with spacedependent feedback effects

    International Nuclear Information System (INIS)

    Ahnert, C.; Aragones, J.M.

    1982-01-01

    The Carmen code (theory and user's manual) is described. This code for assembly and core calculations uses diffusion theory (Citation), with feedback in the cross sections by zone due to the effects of burnup, water density, fuel temperature, Xenon and Samarium. The burnup calculation of a full cycle is solved in only an execution of Carmen, and in a reduced computer time. (auth.)

  7. Benchmarks with diffusion theory and transport theory

    International Nuclear Information System (INIS)

    Cunha Menezes Filho, A. da; Souza, A.L. de.

    1984-01-01

    The multiplication factor and some spectral indices for five critical assemblies (ZPR-6-7, ZPR-3-11, GODIVA, BIG-TEN and FLATTOP) are calculated by Diffusion and Transport Theory, with group constants generated by MC 2 (for diffusion calculations) and by NJOY (for transport calculations). The discrepancies encountered in the ZPR-6-7 spectra, can be tracked to the large differences in the elastic cross section for Iron, calculated by MC 2 and NJOY. (Author) [pt

  8. Mode-coupling theory of self-diffusion in diblock copolymers. II. Model calculations and experimental comparisons

    International Nuclear Information System (INIS)

    Guenza, M.; Schweizer, K.S.

    1998-01-01

    The predictions of polymer-mode-coupling theory for self-diffusion in entangled structurally and interaction symmetric diblock copolymer fluids are illustrated by explicit numerical calculations. We find that retardation of translational motion emerges near and somewhat below the order endash disorder transition (ODT) in an approximately exponential and/or thermally activated manner. At fixed reduced temperature, suppression of diffusion is enhanced with increasing diblock molecular weight, compositional symmetry, and/or copolymer concentration. At very low temperatures, a new entropic-like regime of mobility suppression is predicted based on an isotropic supercooled liquid description of the copolymer structure. Preliminary generalization of the theory to treat diblock tracer diffusion is also presented. Quantitative applications to recent self and tracer diffusion measurements on compositionally symmetric polyolefin diblock materials have been carried out, and very good agreement between theory and experiment is found. Asymmetry in block local friction constants is predicted to significantly influence mobility suppression, with the largest effects occurring when the minority block is also the high friction species. New experiments to further test the predictions of the theory are suggested. copyright 1998 American Institute of Physics

  9. Multi-group diffusion perturbation calculation code. PERKY (2002)

    Energy Technology Data Exchange (ETDEWEB)

    Iijima, Susumu; Okajima, Shigeaki [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    2002-12-01

    Perturbation calculation code based on the diffusion theory ''PERKY'' is designed for nuclear characteristic analyses of fast reactor. The code calculates reactivity worth on the multi-group diffusion perturbation theory in two or three dimensional core model and kinetics parameters such as effective delayed neutron fraction, prompt neutron lifetime and absolute reactivity scale factor ({rho}{sub 0} {delta}k/k) for FCA experiments. (author)

  10. Diffusion in a liquid alloy - theories and experiments

    International Nuclear Information System (INIS)

    Chastang, C.

    1997-01-01

    Different theories concerning the calculation of diffusion coefficients in liquid metals, as well for auto as for hetero-diffusion are presented and some experimental procedures using tracer techniques in shear cells and capillary tubes are described. Diffusion curves are calculated with the TRIO-EF code. Calculated and measured values of diffusion coefficients are compared and discussed with regard to various diffusion mechanisms. Copper gadolinium mixtures have been investigated in more detail. (C.B.)

  11. Dense fluid self-diffusion coefficient calculations using perturbation theory and molecular dynamics

    Directory of Open Access Journals (Sweden)

    COELHO L. A. F.

    1999-01-01

    Full Text Available A procedure to correlate self-diffusion coefficients in dense fluids by using the perturbation theory (WCA coupled with the smooth-hard-sphere theory is presented and tested against molecular simulations and experimental data. This simple algebraic expression correlates well the self-diffusion coefficients of carbon dioxide, ethane, propane, ethylene, and sulfur hexafluoride. We have also performed canonical ensemble molecular dynamics simulations by using the Hoover-Nosé thermostat and the mean-square displacement formula to compute self-diffusion coefficients for the reference WCA intermolecular potential. The good agreement obtained from both methods, when compared with experimental data, suggests that the smooth-effective-sphere theory is a useful procedure to correlate diffusivity of pure substances.

  12. Current trends in methods for neutron diffusion calculations

    International Nuclear Information System (INIS)

    Adams, C.H.

    1977-01-01

    Current work and trends in the application of neutron diffusion theory to reactor design and analysis are reviewed. Specific topics covered include finite-difference methods, synthesis methods, nodal calculations, finite-elements and perturbation theory

  13. Applications of a systematic homogenization theory for nodal diffusion methods

    International Nuclear Information System (INIS)

    Zhang, Hong-bin; Dorning, J.J.

    1992-01-01

    The authors recently have developed a self-consistent and systematic lattice cell and fuel bundle homogenization theory based on a multiple spatial scales asymptotic expansion of the transport equation in the ratio of the mean free path to the reactor characteristics dimension for use with nodal diffusion methods. The mathematical development leads naturally to self-consistent analytical expressions for homogenized diffusion coefficients and cross sections and flux discontinuity factors to be used in nodal diffusion calculations. The expressions for the homogenized nuclear parameters that follow from the systematic homogenization theory (SHT) are different from those for the traditional flux and volume-weighted (FVW) parameters. The calculations summarized here show that the systematic homogenization theory developed recently for nodal diffusion methods yields accurate values for k eff and assembly powers even when compared with the results of a fine mesh transport calculation. Thus, it provides a practical alternative to equivalence theory and GET (Ref. 3) and to simplified equivalence theory, which requires auxiliary fine-mesh calculations for assemblies embedded in a typical environment to determine the discontinuity factors and the equivalent diffusion coefficient for a homogenized assembly

  14. Comparison of calculations of a reflected reactor with diffusion, SN and Monte Carlo codes

    International Nuclear Information System (INIS)

    McGregor, B.

    1975-01-01

    A diffusion theory code, POW, was compared with a Monte Carlo transport theory code, KENO, for the calculation of a small C/ 235 U cylindrical core with a graphite reflector. The calculated multiplication factors were in good agreement but differences were noted in region-averaged group fluxes. A one-dimensional spherical geometry was devised to approximate cylindrical geometry. Differences similar to those already observed were noted when the region-averaged fluxes from a diffusion theory (POW) calculation were compared with an SN transport theory (ANAUSN) calculation for the spherical model. Calculations made with SN and Monte Carlo transport codes were in good agreement. It was concluded that observed flux differences were attributable to the POW code, and were not inconsistent with inherent diffusion theory approximations. (author)

  15. SYN3D: a single-channel, spatial flux synthesis code for diffusion theory calculations

    Energy Technology Data Exchange (ETDEWEB)

    Adams, C. H.

    1976-07-01

    This report is a user's manual for SYN3D, a computer code which uses single-channel, spatial flux synthesis to calculate approximate solutions to two- and three-dimensional, finite-difference, multigroup neutron diffusion theory equations. SYN3D is designed to run in conjunction with any one of several one- and two-dimensional, finite-difference codes (required to generate the synthesis expansion functions) currently being used in the fast reactor community. The report describes the theory and equations, the use of the code, and the implementation on the IBM 370/195 and CDC 7600 of the version of SYN3D available through the Argonne Code Center.

  16. SYN3D: a single-channel, spatial flux synthesis code for diffusion theory calculations

    International Nuclear Information System (INIS)

    Adams, C.H.

    1976-07-01

    This report is a user's manual for SYN3D, a computer code which uses single-channel, spatial flux synthesis to calculate approximate solutions to two- and three-dimensional, finite-difference, multigroup neutron diffusion theory equations. SYN3D is designed to run in conjunction with any one of several one- and two-dimensional, finite-difference codes (required to generate the synthesis expansion functions) currently being used in the fast reactor community. The report describes the theory and equations, the use of the code, and the implementation on the IBM 370/195 and CDC 7600 of the version of SYN3D available through the Argonne Code Center

  17. Determination of equivalent cross sections for representation of control rod regions in diffusion calculations

    International Nuclear Information System (INIS)

    Scherer, W.; Neef, H.J.

    1976-07-01

    The representation of control rod regions in reactor calculations requires a combination of transport and diffusion theory calculations. A method is described which produces equivalent cross sections for a rodded region. These cross sections used in a diffusion theory calcualtion yield the same rod efficiency and reaction rate distribution as the transport theory calculation for the explicit heterogeneous control rod. The description of the method is complemented by sample problems. (orig.) [de

  18. Oxygen self-diffusion mechanisms in monoclinic Zr O2 revealed and quantified by density functional theory, random walk analysis, and kinetic Monte Carlo calculations

    Science.gov (United States)

    Yang, Jing; Youssef, Mostafa; Yildiz, Bilge

    2018-01-01

    In this work, we quantify oxygen self-diffusion in monoclinic-phase zirconium oxide as a function of temperature and oxygen partial pressure. A migration barrier of each type of oxygen defect was obtained by first-principles calculations. Random walk theory was used to quantify the diffusivities of oxygen interstitials by using the calculated migration barriers. Kinetic Monte Carlo simulations were used to calculate diffusivities of oxygen vacancies by distinguishing the threefold- and fourfold-coordinated lattice oxygen. By combining the equilibrium defect concentrations obtained in our previous work together with the herein calculated diffusivity of each defect species, we present the resulting oxygen self-diffusion coefficients and the corresponding atomistically resolved transport mechanisms. The predicted effective migration barriers and diffusion prefactors are in reasonable agreement with the experimentally reported values. This work provides insights into oxygen diffusion engineering in Zr O2 -related devices and parametrization for continuum transport modeling.

  19. A finite element formulation for perturbation theory calculations

    International Nuclear Information System (INIS)

    Ozgener, B.; Kaluc, S.

    2004-01-01

    Full text: When the introduced change in the configuration of a nuclear system is neutronically not too significant, the use of the perturbation theory approximation ('the perturbation theory method' or PTM) is usually considered as an alternative to the recalculation of the effective multiplication factor (K eff ) of the modified system ('the diffusion theory method' or DTM) for the determination of the ensuing change in reactivity. In the DTM, the change in reactivity due to the introduced change can be calculated by the multigroup diffusion theory by performing two K eff determinations, one for the original and one for the modified system. The accuracy of this method is only limited by the approximations inherent in the multigroup diffusion theory and the numerical method employed for its solution. The error stemming from the numerical approximation can be nearly eliminated by utilizing a fine enough spatial mesh ad an 'exact' solution is nearly possible. Its basic disadvantage relative to the PTM is the necessity of a new K eff calculation for every change in the configuration no matter how small. On the other hand, if we use PTM, with an only one-time calculation of the flux and the adjoint flux of the original system, the change in reactivity due to any kind of perturbation can be approximately calculated using the changes in the cross section data in the perturbation theory reactivity formula. The accuracy of the PTM is restricted by the size and location of the induced change. In this work, our aim is to assess the accuracy of PTM relative to the DTM and determine criteria for the justification of its use. For all required solutions of the normal and adjoint multigroup diffusion equations, we choose the finite element method (FEM) as our numerical method and a 1-D cylindrical geometry model. The underlying theory is implemented in our FORTRAN program PERTURB. The validation of PERTURB is carried out via comparisons with analytical solutions for bare and

  20. Model for incorporating fuel swelling and clad shrinkage effects in diffusion theory calculations (LWBR Development Program)

    International Nuclear Information System (INIS)

    Schick, W.C. Jr.; Milani, S.; Duncombe, E.

    1980-03-01

    A model has been devised for incorporating into the thermal feedback procedure of the PDQ few-group diffusion theory computer program the explicit calculation of depletion and temperature dependent fuel-rod shrinkage and swelling at each mesh point. The model determines the effect on reactivity of the change in hydrogen concentration caused by the variation in coolant channel area as the rods contract and expand. The calculation of fuel temperature, and hence of Doppler-broadened cross sections, is improved by correcting the heat transfer coefficient of the fuel-clad gap for the effects of clad creep, fuel densification and swelling, and release of fission-product gases into the gap. An approximate calculation of clad stress is also included in the model

  1. Applicability of the diffusion and simplified P3 theories for BWR pin-by-pin core analysis

    International Nuclear Information System (INIS)

    Tada, Kenichi; Yamamoto, Akio; Kitamura, Yasunori; Yamane, Yoshihiro; Watanabe, Masato; Noda, Hiroshi

    2007-01-01

    The pin-by-pin fine mesh core calculation method is considered as a candidate of next-generation core calculation method for BWR. In this study, the diffusion and the simplified P 3 (SP 3 ) theories are applied to the pin-by-pin core analysis of BWR. Performances of the diffusion and the SP 3 theories for cell-homogeneous pin-by-pin fine mesh BWR core analysis are evaluated through comparison with cell-heterogeneous detailed transport calculation by the method of characteristics (MOC). In this study, two-dimensional, 2x2 multi-assemblies geometry is used to compare the prediction accuracies of the diffusion and the SP 3 theories. The 2x2 multi- assemblies geometry consists of two types of 9x9 UO 2 assembly that have two different enrichment splittings. To mitigate the cell-homogenization error, the SPH method is applied for the pin-by-pin fine mesh calculation. The SPH method is a technique that reproduces a result of heterogeneous calculation by that of homogeneous calculation. The calculation results indicated that diffusion theory shows larger discrepancy than that of SP 3 theory on pin-wise fission rates. Furthermore, the accuracy of the diffusion theory would not be sufficient for the pin-by-pin fine mesh calculation. In contrast to the diffusion theory, the SP 3 theory shows much better accuracy on pin wise fission rates. Therefore, if the SP 3 theory is applied, the accuracy of the pin-by-pin fine mesh BWR core analysis will be higher and will be sufficient for production calculation. (author)

  2. HAMMER, 1-D Multigroup Neutron Transport Infinite System Cell Calculation for Few-Group Diffusion Calculation

    International Nuclear Information System (INIS)

    Honeck, H.C.

    1984-01-01

    1 - Description of problem or function: HAMMER performs infinite lattice, one-dimensional cell multigroup calculations, followed (optionally) by one-dimensional, few-group, multi-region reactor calculations with neutron balance edits. 2 - Method of solution: Infinite lattice parameters are calculated by means of multigroup transport theory, composite reactor parameters by few-group diffusion theory. 3 - Restrictions on the complexity of the problem: - Cell calculations - maxima of: 30 thermal groups; 54 epithermal groups; 20 space points; 20 regions; 18 isotopes; 10 mixtures; 3 thermal up-scattering mixtures; 200 resonances per group; no overlap or interference; single level only. - Reactor calculations - maxima of : 40 regions; 40 mixtures; 250 space points; 4 groups

  3. Theory of quantum diffusion in biased semiconductors

    CERN Document Server

    Bryksin, V V

    2003-01-01

    A general theory is developed to describe diffusion phenomena in biased semiconductors and semiconductor superlattices. It is shown that the Einstein relation is not applicable for all field strengths so that the calculation of the field-mediated diffusion coefficient represents a separate task. Two quite different diffusion contributions are identified. The first one disappears when the dipole operator commutes with the Hamiltonian. It plays an essential role in the theory of small polarons. The second contribution is obtained from a quantity that is the solution of a kinetic equation but that cannot be identified with the carrier distribution function. This is in contrast to the drift velocity, which is closely related to the distribution function. A general expression is derived for the quantum diffusion regime, which allows a clear physical interpretation within the hopping picture.

  4. Systematic homogenization and self-consistent flux and pin power reconstruction for nodal diffusion methods. 1: Diffusion equation-based theory

    International Nuclear Information System (INIS)

    Zhang, H.; Rizwan-uddin; Dorning, J.J.

    1995-01-01

    A diffusion equation-based systematic homogenization theory and a self-consistent dehomogenization theory for fuel assemblies have been developed for use with coarse-mesh nodal diffusion calculations of light water reactors. The theoretical development is based on a multiple-scales asymptotic expansion carried out through second order in a small parameter, the ratio of the average diffusion length to the reactor characteristic dimension. By starting from the neutron diffusion equation for a three-dimensional heterogeneous medium and introducing two spatial scales, the development systematically yields an assembly-homogenized global diffusion equation with self-consistent expressions for the assembly-homogenized diffusion tensor elements and cross sections and assembly-surface-flux discontinuity factors. The rector eigenvalue 1/k eff is shown to be obtained to the second order in the small parameter, and the heterogeneous diffusion theory flux is shown to be obtained to leading order in that parameter. The latter of these two results provides a natural procedure for the reconstruction of the local fluxes and the determination of pin powers, even though homogenized assemblies are used in the global nodal diffusion calculation

  5. Procedure for obtaining neutron diffusion coefficients from neutron transport Monte Carlo calculations (AWBA Development Program)

    International Nuclear Information System (INIS)

    Gast, R.C.

    1981-08-01

    A procedure for defining diffusion coefficients from Monte Carlo calculations that results in suitable ones for use in neutron diffusion theory calculations is not readily obtained. This study provides a survey of the methods used to define diffusion coefficients from deterministic calculations and provides a discussion as to why such traditional methods cannot be used in Monte Carlo. This study further provides the empirical procedure used for defining diffusion coefficients from the RCP01 Monte Carlo program

  6. FORTRAN program for calculating liquid-phase and gas-phase thermal diffusion column coefficients

    International Nuclear Information System (INIS)

    Rutherford, W.M.

    1980-01-01

    A computer program (COLCO) was developed for calculating thermal diffusion column coefficients from theory. The program, which is written in FORTRAN IV, can be used for both liquid-phase and gas-phase thermal diffusion columns. Column coefficients for the gas phase can be based on gas properties calculated from kinetic theory using tables of omega integrals or on tables of compiled physical properties as functions of temperature. Column coefficients for the liquid phase can be based on compiled physical property tables. Program listings, test data, sample output, and users manual are supplied for appendices

  7. Diffusion coefficient calculations for cylindrical cells

    International Nuclear Information System (INIS)

    Lam-Hime, M.

    1983-03-01

    An accurate and general diffusion coefficient calculation for cylindrical cells is described using isotropic scattering integral transport theory. This method has been particularly applied to large regular lattices of graphite-moderated reactors with annular coolant channels. The cells are divided into homogeneous zones, and a zone-wise flux expansion is used to formulate a collision probability problem. The reflection of neutrons at the cell boundary is accounted for by the conservation of the neutron momentum. The uncorrected diffusion coefficient Benoist's definition is used, and the described formulation does not neglect any effect. Angular correlation terms, energy coupling non-uniformity and anisotropy of the classical flux are exactly taken into account. Results for gas-graphite typical cells are given showing the importance of these approximations

  8. Modified free volume theory of self-diffusion and molecular theory of shear viscosity of liquid carbon dioxide.

    Science.gov (United States)

    Nasrabad, Afshin Eskandari; Laghaei, Rozita; Eu, Byung Chan

    2005-04-28

    In previous work on the density fluctuation theory of transport coefficients of liquids, it was necessary to use empirical self-diffusion coefficients to calculate the transport coefficients (e.g., shear viscosity of carbon dioxide). In this work, the necessity of empirical input of the self-diffusion coefficients in the calculation of shear viscosity is removed, and the theory is thus made a self-contained molecular theory of transport coefficients of liquids, albeit it contains an empirical parameter in the subcritical regime. The required self-diffusion coefficients of liquid carbon dioxide are calculated by using the modified free volume theory for which the generic van der Waals equation of state and Monte Carlo simulations are combined to accurately compute the mean free volume by means of statistical mechanics. They have been computed as a function of density along four different isotherms and isobars. A Lennard-Jones site-site interaction potential was used to model the molecular carbon dioxide interaction. The density and temperature dependence of the theoretical self-diffusion coefficients are shown to be in excellent agreement with experimental data when the minimum critical free volume is identified with the molecular volume. The self-diffusion coefficients thus computed are then used to compute the density and temperature dependence of the shear viscosity of liquid carbon dioxide by employing the density fluctuation theory formula for shear viscosity as reported in an earlier paper (J. Chem. Phys. 2000, 112, 7118). The theoretical shear viscosity is shown to be robust and yields excellent density and temperature dependence for carbon dioxide. The pair correlation function appearing in the theory has been computed by Monte Carlo simulations.

  9. Some basic mathematical methods of diffusion theory. [emphasis on atmospheric applications

    Science.gov (United States)

    Giere, A. C.

    1977-01-01

    An introductory treatment of the fundamentals of diffusion theory is presented, starting with molecular diffusion and leading up to the statistical methods of turbulent diffusion. A multilayer diffusion model, designed to permit concentration and dosage calculations downwind of toxic clouds from rocket vehicles, is described. The concepts and equations of diffusion are developed on an elementary level, with emphasis on atmospheric applications.

  10. Depletion Calculations for MTR Core Using MCNPX and Multi-Group Nodal Diffusion Methods

    International Nuclear Information System (INIS)

    Jaradata, Mustafa K.; Park, Chang Je; Lee, Byungchul

    2013-01-01

    In order to maintain a self-sustaining steady-state chain reaction, more fuel than is necessary in order to maintain a steady state chain reaction must be loaded. The introduction of this excess fuel increases the net multiplication capability of the system. In this paper MCNPX and multi-group nodal diffusion theory will be used for depletion calculations for MTR core. The eigenvalue and power distribution in the core will be compared for different burnup. Multi-group nodal diffusion theory with combination of NEWT-TRITON system was used to perform depletion calculations for 3Χ3 MTR core. 2G and 6G approximations were used and compared with MCNPX results for 2G approximation the maximum difference from MCNPX was 40 mk and for 6G approximation was 6 mk which is comparable to the MCNPX results. The calculated power using nodal code was almost the same MCNPX results. Finally the results of the multi-group nodal theory were acceptable and comparable to the calculated using MCNPX

  11. Locating the rate-limiting step for the interaction of hydrogen with Mg(0001) using density-functional theory calculations and rate theory

    DEFF Research Database (Denmark)

    Vegge, Tejs

    2004-01-01

    The dissociation of molecular hydrogen on a Mgs0001d surface and the subsequent diffusion of atomic hydrogen into the magnesium substrate is investigated using Density Functional Theory (DFT) calculations and rate theory. The minimum energy path and corresponding transition states are located usi...... to be rate-limiting for the ab- and desorption of hydrogen, respectively. Zero-point energy contributions are found to be substantial for the diffusion of atomic hydrogen, but classical rates are still found to be within an order of magnitude at room temperature.......The dissociation of molecular hydrogen on a Mgs0001d surface and the subsequent diffusion of atomic hydrogen into the magnesium substrate is investigated using Density Functional Theory (DFT) calculations and rate theory. The minimum energy path and corresponding transition states are located using...

  12. Comparison of diffusion and transport theory analysis with experimental results in fast breeder test reactor

    International Nuclear Information System (INIS)

    Sathyabama, N.; Mohanakrishnan, P.; Lee, S.M.

    1994-01-01

    A systematic analysis has been performed by 3 dimensional diffusion and transport methods to calculate the measured control rod worths and subassembly wise power distribution in fast breeder test reactor. Geometry corrections (rectangular to hexagonal and diffusion to transport corrections are estimated for multiplication factors and control rod worths. Calculated control rod worths by diffusion and transport theory are nearly the same and 10% above measured values. Power distribution in the core periphery is over predicted (15%) by diffusion theory. But, this over prediction reduces to 8% by use of the S N method. (authors). 9 refs., 4 tabs., 3 fig

  13. Cosmic ray diffusion: report of the workshop in cosmic ray diffusion theory

    International Nuclear Information System (INIS)

    Birmingham, T.J.; Jones, F.C.

    1975-02-01

    A workshop in cosmic ray diffusion theory was held at Goddard Space Flight Center on May 16-17, 1974. Topics discussed and summarized are: (1) cosmic ray measurements as related to diffusion theory; (2) quasi-linear theory, nonlinear theory, and computer simulation of cosmic ray pitch-angle diffusion; and (3) magnetic field fluctuation measurements as related to diffusion theory. (auth)

  14. Homogenisation of a Wigner-Seitz cell in two group diffusion theory

    International Nuclear Information System (INIS)

    Allen, F.R.

    1968-02-01

    Two group diffusion theory is used to develop a theory for the homogenisation of a Wigner-Seitz cell, neglecting azimuthal flux components of higher order than dipoles. An iterative method of solution is suggested for linkage with reactor calculations. The limiting theory for no cell leakage leads to cell edge flux normalisation of cell parameters, the current design method for SGHW reactor design calculations. Numerical solutions are presented for a cell-plus-environment model with monopoles only. The results demonstrate the exact theory in comparison with the approximate recipes of normalisation to cell edge, moderator average, or cell average flux levels. (author)

  15. Putting atomic diffusion theory of magnetic ApBp stars to the test: evaluation of the predictions of time-dependent diffusion models

    Science.gov (United States)

    Kochukhov, O.; Ryabchikova, T. A.

    2018-02-01

    A series of recent theoretical atomic diffusion studies has address the challenging problem of predicting inhomogeneous vertical and horizontal chemical element distributions in the atmospheres of magnetic ApBp stars. Here we critically assess the most sophisticated of such diffusion models - based on a time-dependent treatment of the atomic diffusion in a magnetized stellar atmosphere - by direct comparison with observations as well by testing the widely used surface mapping tools with the spectral line profiles predicted by this theory. We show that the mean abundances of Fe and Cr are grossly underestimated by the time-dependent theoretical diffusion model, with discrepancies reaching a factor of 1000 for Cr. We also demonstrate that Doppler imaging inversion codes, based either on modelling of individual metal lines or line-averaged profiles simulated according to theoretical three-dimensional abundance distribution, are able to reconstruct correct horizontal chemical spot maps despite ignoring the vertical abundance variation. These numerical experiments justify a direct comparison of the empirical two-dimensional Doppler maps with theoretical diffusion calculations. This comparison is generally unfavourable for the current diffusion theory, as very few chemical elements are observed to form overabundance rings in the horizontal field regions as predicted by the theory and there are numerous examples of element accumulations in the vicinity of radial field zones, which cannot be explained by diffusion calculations.

  16. First-principles thermodynamic calculations of diffusion characteristics of impurities in γ-iron

    International Nuclear Information System (INIS)

    Tsuru, T.; Kaji, Y.

    2013-01-01

    Because solute impurities have an effect on embrittlement through segregation under irradiation, solute stability and the influence of irradiation on the diffusion characteristics of impurities become prominent due to several acceleration effects of high irradiance circumstances in irradiated materials. In this study, the diffusion characteristics of several impurities in non-magnetic fcc iron are investigated using first-principles density functional theory (DFT) calculations. In accordance with classical diffusion and transition state theories, we nonempirically evaluated the contribution to properties of the binding energy between vacancy and each impurity and the migration enthalpy. The migration energy was calculated using the nudged elastic band method with DFT. The vacancy formation energy, including the entropic contributions to free energies in γ-iron, was evaluated by considering vibrational phonon frequencies based on frozen phonons employing the harmonic approximation for the lattice dynamics. Consequently, we confirmed that the binding energy between large-radius impurities and vacancies is larger than that with an equivalent size of the solvent element, and that the migration enthalpies of these impurities are quite small compared with self diffusion. This finding may indicate that the electronic binding states at the saddle point have a large influence on the migration of impurities

  17. Calculation of the mutual diffusion coefficient by equilibrium and nonequilibrium molecular dynamics

    International Nuclear Information System (INIS)

    Erpenbeck, J.J.; Kincaid, J.M.

    1986-01-01

    A nonequilibrium molecular dynamics method for the calculation of the mutual diffusion coefficient for a mixture of hard spheres is described. The method is applied to a 50-50 mixture of equidiameter particles having a mass ratio of 0.1 for the two species, at a volume of three times close-packing. By extrapolating the results to the limit of vanishing concentration gradient and infinite system size, we obtain a value in statistical agreement with the result obtained using a Green-Kubo molecular dynamics procedure, which is also described. The nonequilibrium calculation yields a mutual diffusion coefficient which decreases slightly with increasing concentration gradient. The Green-Kubo timecorrelation function for mutual diffusion displays a slow decay with time, qualitatively similar to the long-time tail which has been predicted by the hydrodynamic theory of Pomeau

  18. Chapman--Enskog approach to flux-limited diffusion theory

    International Nuclear Information System (INIS)

    Levermore, C.D.

    1979-01-01

    Using the technique developed by Chapman and Enskog for deriving the Navier--Stokes equations from the Boltzmann equation, a framework is set up for deriving diffusion theories from the transport equation. The procedure is first applied to give a derivation of isotropic diffusion theory and then of a completely new theory which is naturally flux-limited. This new flux-limited diffusion theory is then compared with asymptotic diffusion theory

  19. Mesh-size errors in diffusion-theory calculations using finite-difference and finite-element methods

    International Nuclear Information System (INIS)

    Baker, A.R.

    1982-07-01

    A study has been performed of mesh-size errors in diffusion-theory calculations using finite-difference and finite-element methods. As the objective was to illuminate the issues, the study was performed for a 1D slab model of a reactor with one neutron-energy group for which analytical solutions were possible. A computer code SLAB was specially written to perform the finite-difference and finite-element calculations and also to obtain the analytical solutions. The standard finite-difference equations were obtained by starting with an expansion of the neutron current in powers of the mesh size, h, and keeping terms as far as h 2 . It was confirmed that these equations led to the well-known result that the criticality parameter varied with the square of the mesh size. An improved form of the finite-difference equations was obtained by continuing the expansion for the neutron current as far as the term in h 4 . In this case, the critical parameter varied as the fourth power of the mesh size. The finite-element solutions for 2 and 3 nodes per element revealed that the criticality parameter varied as the square and fourth power of the mesh size, respectively. Numerical results are presented for a bare reactive core of uniform composition with 2 zones of different uniform mesh and for a reactive core with an absorptive reflector. (author)

  20. Calculation of the mutual diffusion coefficient by equilibrium and nonequilibrium molecular dynamics

    International Nuclear Information System (INIS)

    Erpenbeck, J.J.; Kincaid, J.M.

    1985-01-01

    A nonequilibrium molecular dynamics method for the calculation of the mutual diffusion coefficient for a mixture of hard spheres is described. The method is applied to a 50-50 mixture of equidiameter particles having a mass ratio of 0.1 for the two species, at a volume of three times close-packing. By extrapolating the results to the limit of vanishing concentration gradient and infinite system size, we obtain a value in statistical agreement with the result obtained using a Green-Kubo molecular dynamics procedure which is also described. The nonequilibrium calculation yields a mutual diffusion coefficient which decreases slightly with increasing concentration gradient. The Green-Kubo time correlation function for mutual diffusion displays a slow decay with time, qualitatively similar to the long-time tail which has been predicted by the hydrodynamic theory of Pomeau

  1. The limitation and modification of flux-limited diffusion theory

    International Nuclear Information System (INIS)

    Liu Chengan; Huang Wenkai

    1986-01-01

    The limitation of various typical flux-limited diffusion theory and advantages of asymptotic diffusion theory with time absorption constant are analyzed and compared. The conclusions are as following: Though the flux-limited problem in neutron diffusion theory are theoretically solved by derived flux-limited diffusion equation, it's going too far to limit flux due to the inappropriate assumption in deriving flux-limited diffusion equation. The asymptotic diffusion theory with time absorption constant has eliminated the above-mentioned limitation, and it is more accurate than flux-limited diffusion theory in describing neutron transport problem

  2. 'LTE-diffusion approximation' for arc calculations

    International Nuclear Information System (INIS)

    Lowke, J J; Tanaka, M

    2006-01-01

    This paper proposes the use of the 'LTE-diffusion approximation' for predicting the properties of electric arcs. Under this approximation, local thermodynamic equilibrium (LTE) is assumed, with a particular mesh size near the electrodes chosen to be equal to the 'diffusion length', based on D e /W, where D e is the electron diffusion coefficient and W is the electron drift velocity. This approximation overcomes the problem that the equilibrium electrical conductivity in the arc near the electrodes is almost zero, which makes accurate calculations using LTE impossible in the limit of small mesh size, as then voltages would tend towards infinity. Use of the LTE-diffusion approximation for a 200 A arc with a thermionic cathode gives predictions of total arc voltage, electrode temperatures, arc temperatures and radial profiles of heat flux density and current density at the anode that are in approximate agreement with more accurate calculations which include an account of the diffusion of electric charges to the electrodes, and also with experimental results. Calculations, which include diffusion of charges, agree with experimental results of current and heat flux density as a function of radius if the Milne boundary condition is used at the anode surface rather than imposing zero charge density at the anode

  3. Improvement of calculation method for temperature coefficient of HTTR by neutronics calculation code based on diffusion theory. Analysis for temperature coefficient by SRAC code system

    International Nuclear Information System (INIS)

    Goto, Minoru; Takamatsu, Kuniyoshi

    2007-03-01

    The HTTR temperature coefficients required for the core dynamics calculations had been calculated from the HTTR core calculation results by the diffusion code with which the corrections had been performed using the core calculation results by the Monte-Carlo code MVP. This calculation method for the temperature coefficients was considered to have some issues to be improved. Then, the calculation method was improved to obtain the temperature coefficients in which the corrections by the Monte-Carlo code were not required. Specifically, from the point of view of neutron spectrum calculated by lattice calculations, the lattice model was revised which had been used for the calculations of the temperature coefficients. The HTTR core calculations were performed by the diffusion code with the group constants which were generated by the lattice calculations with the improved lattice model. The core calculations and the lattice calculations were performed by the SRAC code system. The HTTR core dynamics calculation was performed with the temperature coefficient obtained from the core calculation results. In consequence, the core dynamics calculation result showed good agreement with the experimental data and the valid temperature coefficient could be calculated only by the diffusion code without the corrections by Monte-Carlo code. (author)

  4. Explicit studies of the quantum theory of light interstitial diffusion

    International Nuclear Information System (INIS)

    Emin, D.; Baskes, M.I.; Wilson, W.D.

    1978-01-01

    The formalism associated with small-polaron diffusion in the high temperature semiclassical regime is generalized so as to transcend simplifications employed in developing the nonadiabatic theory. The diffusion constant is then calculated for simple models in which the metal atoms interact with each other and with the interstitial atom with two-body forces. Studies of these models not only confirm the necessity of generalizing the formalism but also yield diffusion constants whose magnitudes and temperature dependenes ar consistent with the general features of the existing data for the diffusion of hydrogen and its isotopes in bcc metals. The motion of a positive muon between interstitial positions of a metal is also investigated

  5. The general formulation and practical calculation of the diffusion coefficient in a lattice containing cavities; Formulation generale et calcul pratique du coefficient de diffusion dans un reseau comportant des cavites

    Energy Technology Data Exchange (ETDEWEB)

    Benoist, P [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires

    1959-07-01

    The calculation of diffusion coefficients in a lattice necessitates the knowledge of a correct method of weighting the free paths of the different constituents. An unambiguous definition of this weighting method is given here, based on the calculation of leakages from a zone of a reactor. The formulation obtained, which is both simple and general, reduces the calculation of diffusion coefficients to that of collision probabilities in the different media; it reveals in the expression for the radial coefficient the series of the terms of angular correlation (cross terms) recently shown by several authors. This formulation is then used to calculate the practical case of a classical type of lattice composed of a moderator and a fuel element surrounded by an empty space. Analytical and numerical comparison of the expressions obtained with those inferred from the theory of BEHRENS shows up the importance of several new terms some of which are linked with the transparency of the fuel element. Cross terms up to the second order are evaluated. A practical formulary is given at the end of the paper. (author) [French] Le calcul des coefficients de diffusion dans un reseau suppose la connaissance d'un mode de ponderation correct des libres parcours des differents constituants. On definit ici sans ambiguite ce mode de ponderation a partir du calcul des fuites hors d'une zone de reacteur. La formulation obtenue, simple et generale, ramene le calcul des coefficients de diffusion a celui des probabilites de collision dans les differents milieux; elle fait apparaitre dans l'expression du coefficient radial la serie des termes de correlation angulaire (termes rectangles), mis en evidence recemment par plusieurs auteurs. Cette formulation est ensuite appliquee au calcul pratique d'un reseau classique, compose d'un moderateur et d'un element combustible entoure d'une cavite; la comparaison analytique et numerique des expressions obtenues avec celles deduites de la theorie de BEHRENS

  6. Evolution of diffusion and dissemination theory.

    Science.gov (United States)

    Dearing, James W

    2008-01-01

    The article provides a review and considers how the diffusion of innovations Research paradigm has changed, and offers suggestions for the further development of this theory of social change. Main emphases of diffusion Research studies are compared over time, with special attention to applications of diffusion theory-based concepts as types of dissemination science. A considerable degree of paradigmatic evolution is observed. The classical diffusion model focused on adopter innovativeness, individuals as the locus of decision, communication channels, and adoption as the primary outcome measures in post hoc observational study designs. The diffusion systems in question were centralized, with fidelity of implementation often assumed. Current dissemination Research and practice is better characterized by tests of interventions that operationalize one or more diffusion theory-based concepts and concepts from other change approaches, involve complex organizations as the units of adoption, and focus on implementation issues. Foment characterizes dissemination and implementation Research, Reflecting both its interdisciplinary Roots and the imperative of spreading evidence-based innovations as a basis for a new paradigm of translational studies of dissemination science.

  7. An extension of diffusion theory for thermal neutrons near boundaries

    International Nuclear Information System (INIS)

    Alvarez Rivas, J. L.

    1963-01-01

    The distribution of thermal neutron flux has been measured inside and outside copper rods of several diameters, immersed in water. It has been found that these distributions can be calculated by means of elemental diffusion theory if the value of the coefficient of diffusion is changed. this parameter is truly a diffusion coefficient, which now also depends on the diameter of the rod. Through a model an expression of this coefficient is introduced which takes account of the measurements of the author and of those reported in PIGC P/928 (1995), ANL-5872 (1959), DEGR 319 (D) (1961). This model could be extended also to plane geometry. (Author) 19 refs

  8. Single-particle thermal diffusion of charged colloids: Double-layer theory in a temperature gradient

    NARCIS (Netherlands)

    Dhont, J.K.G.; Briels, Willem J.

    2008-01-01

    The double-layer contribution to the single-particle thermal diffusion coefficient of charged, spherical colloids with arbitrary double-layer thickness is calculated and compared to experiments. The calculation is based on an extension of the Debye-Hückel theory for the double-layer structure that

  9. Application of generalized perturbation theory to flux disadvantage factor calculations

    International Nuclear Information System (INIS)

    Sallam, O.H.; Akimov, I.S.; Naguib, K.; Hamouda, I.

    1979-01-01

    The possibility of using the generalized perturbation theory to calculate the perturbation of the flux disadvantage factors of reactor cell, resulting from the variation of the cell parameters, is studied. For simplicity the one-group diffusion approximation is considered. All necessary equations are derived for variations both of the cell dimensions. Numerical results are presented in the paper

  10. SIRIUS - A one-dimensional multigroup analytic nodal diffusion theory code

    Energy Technology Data Exchange (ETDEWEB)

    Forslund, P. [Westinghouse Atom AB, Vaesteraas (Sweden)

    2000-09-01

    In order to evaluate relative merits of some proposed intranodal cross sections models, a computer code called Sirius has been developed. Sirius is a one-dimensional, multigroup analytic nodal diffusion theory code with microscopic depletion capability. Sirius provides the possibility of performing a spatial homogenization and energy collapsing of cross sections. In addition a so called pin power reconstruction method is available for the purpose of reconstructing 'heterogeneous' pin qualities. consequently, Sirius has the capability of performing all the calculations (incl. depletion calculations) which are an integral part of the nodal calculation procedure. In this way, an unambiguous numerical analysis of intranodal cross section models is made possible. In this report, the theory of the nodal models implemented in sirius as well as the verification of the most important features of these models are addressed.

  11. Heterogeneous Two-group Diffusion Theory for a Finite Cylindrical Reactor

    Energy Technology Data Exchange (ETDEWEB)

    Jonsson, Alf; Naeslund, Goeran

    1961-06-15

    The source and sink method given by Feinberg and Galanin is extended to a finite cylindrical reactor. The two-group diffusion theory formulation is chosen primarily because of the relatively simple formulae emerging. A machine programme, calculating the criticality constant thermal utilization and the relative number of thermal absorptions in fuel rods, has been developed for the Ferranti-Mercury Computer.

  12. Diffusion Coefficient Calculations With Low Order Legendre Polynomial and Chebyshev Polynomial Approximation for the Transport Equation in Spherical Geometry

    International Nuclear Information System (INIS)

    Yasa, F.; Anli, F.; Guengoer, S.

    2007-01-01

    We present analytical calculations of spherically symmetric radioactive transfer and neutron transport using a hypothesis of P1 and T1 low order polynomial approximation for diffusion coefficient D. Transport equation in spherical geometry is considered as the pseudo slab equation. The validity of polynomial expansionion in transport theory is investigated through a comparison with classic diffusion theory. It is found that for causes when the fluctuation of the scattering cross section dominates, the quantitative difference between the polynomial approximation and diffusion results was physically acceptable in general

  13. Rate Theory for Correlated Processes: Double Jumps in Adatom Diffusion

    DEFF Research Database (Denmark)

    Jacobsen, J.; Jacobsen, Karsten Wedel; Sethna, J.

    1997-01-01

    We study the rate of activated motion over multiple barriers, in particular the correlated double jump of an adatom diffusing on a missing-row reconstructed platinum (110) surface. We develop a transition path theory, showing that the activation energy is given by the minimum-energy trajectory...... which succeeds in the double jump. We explicitly calculate this trajectory within an effective-medium molecular dynamics simulation. A cusp in the acceptance region leads to a root T prefactor for the activated rate of double jumps. Theory and numerical results agree....

  14. Thermodynamic calculations of self- and hetero-diffusion parameters in germanium

    International Nuclear Information System (INIS)

    Saltas, V.; Vallianatos, F.

    2015-01-01

    In the present work, the diffusion coefficients of n- and p-type dopants (P, As, Sb, Al) and self-diffusion in crystalline germanium are calculated from the bulk elastic properties of the host material based on the cBΩ thermodynamic model. The calculated diffusion coefficients as a function of temperature and the activation enthalpies prove to be in full agreement with the reported experimental results. Additional point defect parameters such as activation entropy, activation volume and activation Gibbs free energy are also calculated for each diffusing element. The pressure dependence of self-diffusion coefficients in germanium is also verified at high temperatures (876 K–1086 K), in agreement with reported results ranging from ambient pressure up to 600 MPa and is further calculated at pressures up to 3 GPa, where the phase transition to Ge II occurs. - Highlights: • Calculation of diffusivities of n- and p-type dopants in Ge from elastic properties. • Calculation of point defect parameters according to the cBΩ thermodynamic model. • Prediction of the pressure dependence of self-diffusion coefficients in Ge

  15. The development and validation of control rod calculation methods

    International Nuclear Information System (INIS)

    Rowlands, J.L.; Sweet, D.W.; Franklin, B.M.

    1979-01-01

    Fission rate distributions have been measured in the zero power critical facility, ZEBRA, for a series of eight different arrays of boron carbide control rods. Diffusion theory calculations have been compared with these measurements. The normalised fission rates differ by up to about 30% in some regions, between the different arrays, and these differences are well predicted by the calculations. A development has been made to a method used to produce homogenised cross sections for lattice regions containing control rods. Calculations show that the method also reproduces the reaction rate within the rod and the fission rate dip at the surface of the rod in satisfactory agreement with the more accurate calculations which represent the fine structure of the rod. A comparison between diffusion theory and transport theory calculations of control rod reactivity worths in the CDFR shows that for the standard design method the finite mesh approximation and the difference between diffusion theory and transport theory (the transport correction) tend to cancel and result in corrections to be applied to the standard mesh diffusion theory calculations of about +- 2% or less. This result applies for mesh centred finite difference diffusion theory codes and for the arrays of natural boron carbide control rods for which the calculations were made. Improvements have also been made to the effective diffusion coefficients used in diffusion theory calculations for control rod followers and these give satisfactory agreement with transport theory calculations. (U.K.)

  16. The velocity correlation function in cosmic-ray diffusion theory

    International Nuclear Information System (INIS)

    Forman, M.A.

    1977-01-01

    The concept of velocity correlation functions is introduced and applied to the calculation of cosmic ray spatial diffusion coefficients. It is assumed that the pitch angle scattering coefficient is already known from some other theory, and is reasonably well-behaved. Previous results for the coefficient for diffusion parallel to the mean field are recovered when the velocity-changing mechanism is artificially restricted to pitch angle scattering. The velocity correlation method is then applied to the more general case where there are fluctuations in the local mean field. It is found that the parallel diffusion coefficient is reduced in proportion to the amplitude of the field fluctuations, and that the ratio of the perpendicular to parallel diffusion coefficients cannot be greater than 2 >/B 0 2 . It is shown in the appendix that the Liouville form of the scattering equation implies that the Fokker-Planck coefficients (Δμ 2 )/Δt=2Dsub(μμ) and (Δμ)/Δt=deltaDsub(μμ)/deltaμ, and that all higher-order coefficients are identically zero. (Auth.)

  17. Application of the low disturbances theory in operation calculations of the BMK reactor

    International Nuclear Information System (INIS)

    Isaev, N.V.; Shmonin, Yu.V.; Pogosbekyan, L.R.; Druzhinin, V.E.

    1985-01-01

    Calculation algorithm of direct and contingent tasks in a two-group diffusion approximation for RBMK-1000 of Smolensk-1 nuclear power plant is presented. Examples of numeric calculation of the reactivity change caused by neutron field disturbance reactivity effect in case of refueling, refueling, rate and reactivity reserve on control rods are given. Calculations are made according to PEPO-program. The program is written in FORTRAN-4 for ES computer. The modificated low disturbances theory used in this program allows to reduce sufficiently the calculation error

  18. Theory and experiments on surface diffusion

    Energy Technology Data Exchange (ETDEWEB)

    Silvestri, W.L.

    1998-11-01

    The following topics were dealt with: adatom formation and self-diffusion on the Ni(100) surface, helium atom scattering measurements, surface-diffusion parameter measurements, embedded atom method calculations.

  19. Diffusive epidemic process: theory and simulation

    International Nuclear Information System (INIS)

    Maia, Daniel Souza; Dickman, Ronald

    2007-01-01

    We study the continuous absorbing-state phase transition in the one-dimensional diffusive epidemic process via mean-field theory and Monte Carlo simulation. In this model, particles of two species (A and B) hop on a lattice and undergo reactions B → A and A+B → 2B; the total particle number is conserved. We formulate the model as a continuous-time Markov process described by a master equation. A phase transition between the (absorbing) B-free state and an active state is observed as the parameters (reaction and diffusion rates, and total particle density) are varied. Mean-field theory reveals a surprising, nonmonotonic dependence of the critical recovery rate on the diffusion rate of B particles. A computational realization of the process that is faithful to the transition rates defining the model is devised, allowing for direct comparison with theory. Using the quasi-stationary simulation method we determine the order parameter and the survival time in systems of up to 4000 sites. Due to strong finite-size effects, the results converge only for large system sizes. We find no evidence for a discontinuous transition. Our results are consistent with the existence of three distinct universality classes, depending on whether A particles diffusive more rapidly, less rapidly or at the same rate as B particles. We also perform quasi-stationary simulations of the triplet creation model, which yield results consistent with a discontinuous transition at high diffusion rates

  20. Diffusion in the special theory of relativity.

    Science.gov (United States)

    Herrmann, Joachim

    2009-11-01

    The Markovian diffusion theory is generalized within the framework of the special theory of relativity. Since the velocity space in relativity is a hyperboloid, the mathematical stochastic calculus on Riemanian manifolds can be applied but adopted here to the velocity space. A generalized Langevin equation in the fiber space of position, velocity, and orthonormal velocity frames is defined from which the generalized relativistic Kramers equation in the phase space in external force fields is derived. The obtained diffusion equation is invariant under Lorentz transformations and its stationary solution is given by the Jüttner distribution. Besides, a nonstationary analytical solution is derived for the example of force-free relativistic diffusion.

  1. Diffusion, quantum theory, and radically elementary mathematics (MN-47)

    CERN Document Server

    Faris, William G

    2014-01-01

    Diffusive motion--displacement due to the cumulative effect of irregular fluctuations--has been a fundamental concept in mathematics and physics since Einstein''s work on Brownian motion. It is also relevant to understanding various aspects of quantum theory. This book explains diffusive motion and its relation to both nonrelativistic quantum theory and quantum field theory. It shows how diffusive motion concepts lead to a radical reexamination of the structure of mathematical analysis. The book''s inspiration is Princeton University mathematics professor Edward Nelson''s influential work in

  2. Quantum Monte Carlo calculations with chiral effective field theory interactions

    Energy Technology Data Exchange (ETDEWEB)

    Tews, Ingo

    2015-10-12

    The neutron-matter equation of state connects several physical systems over a wide density range, from cold atomic gases in the unitary limit at low densities, to neutron-rich nuclei at intermediate densities, up to neutron stars which reach supranuclear densities in their core. An accurate description of the neutron-matter equation of state is therefore crucial to describe these systems. To calculate the neutron-matter equation of state reliably, precise many-body methods in combination with a systematic theory for nuclear forces are needed. Chiral effective field theory (EFT) is such a theory. It provides a systematic framework for the description of low-energy hadronic interactions and enables calculations with controlled theoretical uncertainties. Chiral EFT makes use of a momentum-space expansion of nuclear forces based on the symmetries of Quantum Chromodynamics, which is the fundamental theory of strong interactions. In chiral EFT, the description of nuclear forces can be systematically improved by going to higher orders in the chiral expansion. On the other hand, continuum Quantum Monte Carlo (QMC) methods are among the most precise many-body methods available to study strongly interacting systems at finite densities. They treat the Schroedinger equation as a diffusion equation in imaginary time and project out the ground-state wave function of the system starting from a trial wave function by propagating the system in imaginary time. To perform this propagation, continuum QMC methods require as input local interactions. However, chiral EFT, which is naturally formulated in momentum space, contains several sources of nonlocality. In this Thesis, we show how to construct local chiral two-nucleon (NN) and three-nucleon (3N) interactions and discuss results of first QMC calculations for pure neutron systems. We have performed systematic auxiliary-field diffusion Monte Carlo (AFDMC) calculations for neutron matter using local chiral NN interactions. By

  3. Classical diffusion: theory and simulation codes

    International Nuclear Information System (INIS)

    Grad, H.; Hu, P.N.

    1978-03-01

    A survey is given of the development of classical diffusion theory which arose from the observation of Grad and Hogan that the Pfirsch-Schluter and Neoclassical theories are very special and frequently inapplicable because they require that plasma mass flow be treated as transport rather than as a state variable of the plasma. The subsequent theory, efficient numerical algorithms, and results of various operating codes are described

  4. Application of a numerical transport correction in diffusion calculations

    International Nuclear Information System (INIS)

    Tomatis, Daniele; Dall'Osso, Aldo

    2011-01-01

    Full core calculations by ordinary transport methods can demand considerable computational time, hardly acceptable in the industrial work frame. However, the trend of next generation nuclear cores goes toward more heterogeneous systems, where transport phenomena of neutrons become very important. On the other hand, using diffusion solvers is more practical allowing faster calculations, but a specific formulation of the diffusion coefficient is requested to reproduce the scalar flux with reliable physical accuracy. In this paper, the Ronen method is used to evaluate numerically the diffusion coefficient in the slab reactor. The new diffusion solution is driven toward the solution of the integral neutron transport equation by non linear iterations. Better estimates of currents are computed and diffusion coefficients are corrected at node interfaces, still assuming Fick's law. This method enables obtaining closer results to the transport solution by a common solver in multigroup diffusion. (author)

  5. Applications of a general random-walk theory for confined diffusion.

    Science.gov (United States)

    Calvo-Muñoz, Elisa M; Selvan, Myvizhi Esai; Xiong, Ruichang; Ojha, Madhusudan; Keffer, David J; Nicholson, Donald M; Egami, Takeshi

    2011-01-01

    A general random walk theory for diffusion in the presence of nanoscale confinement is developed and applied. The random-walk theory contains two parameters describing confinement: a cage size and a cage-to-cage hopping probability. The theory captures the correct nonlinear dependence of the mean square displacement (MSD) on observation time for intermediate times. Because of its simplicity, the theory also requires modest computational requirements and is thus able to simulate systems with very low diffusivities for sufficiently long time to reach the infinite-time-limit regime where the Einstein relation can be used to extract the self-diffusivity. The theory is applied to three practical cases in which the degree of order in confinement varies. The three systems include diffusion of (i) polyatomic molecules in metal organic frameworks, (ii) water in proton exchange membranes, and (iii) liquid and glassy iron. For all three cases, the comparison between theory and the results of molecular dynamics (MD) simulations indicates that the theory can describe the observed diffusion behavior with a small fraction of the computational expense. The confined-random-walk theory fit to the MSDs of very short MD simulations is capable of accurately reproducing the MSDs of much longer MD simulations. Furthermore, the values of the parameter for cage size correspond to the physical dimensions of the systems and the cage-to-cage hopping probability corresponds to the activation barrier for diffusion, indicating that the two parameters in the theory are not simply fitted values but correspond to real properties of the physical system.

  6. Calculation of TC in a normal-superconductor bilayer using the microscopic-based Usadel theory

    International Nuclear Information System (INIS)

    Martinis, John M.; Hilton, G.C.; Irwin, K.D.; Wollman, D.A.

    2000-01-01

    The Usadel equations give a theory of superconductivity, valid in the diffusive limit, that is a generalization of the microscopic equations of the BCS theory. Because the theory is expressed in a tractable and physical form, even experimentalists can analytically and numerically calculate detailed properties of superconductors in physically relevant geometries. Here, we describe the Usadel equations and review their solution in the case of predicting the transition temperature T C of a thin normal-superconductor bilayer. We also extend this calculation for thicker bilayers to show the dependence on the resistivity of the films. These results, which show a dependence on both the interface resistance and heat capacity of the films, provide important guidance on fabricating bilayers with reproducible transition temperatures

  7. Unified path integral approach to theories of diffusion-influenced reactions

    Science.gov (United States)

    Prüstel, Thorsten; Meier-Schellersheim, Martin

    2017-08-01

    Building on mathematical similarities between quantum mechanics and theories of diffusion-influenced reactions, we develop a general approach for computational modeling of diffusion-influenced reactions that is capable of capturing not only the classical Smoluchowski picture but also alternative theories, as is here exemplified by a volume reactivity model. In particular, we prove the path decomposition expansion of various Green's functions describing the irreversible and reversible reaction of an isolated pair of molecules. To this end, we exploit a connection between boundary value and interaction potential problems with δ - and δ'-function perturbation. We employ a known path-integral-based summation of a perturbation series to derive a number of exact identities relating propagators and survival probabilities satisfying different boundary conditions in a unified and systematic manner. Furthermore, we show how the path decomposition expansion represents the propagator as a product of three factors in the Laplace domain that correspond to quantities figuring prominently in stochastic spatially resolved simulation algorithms. This analysis will thus be useful for the interpretation of current and the design of future algorithms. Finally, we discuss the relation between the general approach and the theory of Brownian functionals and calculate the mean residence time for the case of irreversible and reversible reactions.

  8. Application of multicomponent diffusion theory for description of impurities distribution in complex diffusive doping of semiconductors

    International Nuclear Information System (INIS)

    Uskov, V.A.; Kondrachenko, O.E.; Kondrachenko, L.A.

    1977-01-01

    A phenomenological theory of multicomponent diffusion involving interaction between the components is employed to analyze how the interaction between two admixtures affects their simultaneous or consequent diffusion into a semiconductor. The theory uses the equations of multicomponent dissusion under common conditions (constant diffusion coefficients and equilibrium distribution of vacancies). The experiments are described on In and Sb simultaneous diffusion into Ge. The diffusion is performed according to the routine gas phase technology with the use of radioactive isotopes In 114 and Sb 124 . It is shown that the introduction of an additional diffusion coefficient D 12 makes it possible to simply and precisely describe the distribution of interacting admixtures in complex diffusion alloying of semiconductors

  9. First-principles calculations of impurity diffusion coefficients in dilute Mg alloys using the 8-frequency model

    International Nuclear Information System (INIS)

    Ganeshan, S.; Hector, L.G.; Liu, Z.-K.

    2011-01-01

    Research highlights: → Implemented the eight frequency model for impurity diffusion in hexagonal metals. → Model inputs were energetics/vibrational properties from first princples. → Predicted diffusion coefficients for Al, Ca, Zn and Sn impurity diffusion in Mg. → Successful prediction of partial correlation factors and jump frequencies. → Good agreement between calculated and experimental results. - Abstract: Diffusion in dilute Mg-X alloys, where X denotes Al, Zn, Sn and Ca impurities, was investigated with first-principles density functional theory in the local density approximation. Impurity diffusion coefficients were computed as a function of temperature using the 8-frequency model which provided the relevant impurity and solvent (Mg) jump frequencies and correlation factors. Minimum energy pathways for impurity diffusion and associated saddle point structures were computed with the climbing image nudged elastic band method. Vibrational properties were obtained with the supercell (direct) method for lattice dynamics. Calculated diffusion coefficients were compared with available experimental data. For diffusion between basal planes, we find D Mg-Ca > D Mg-Zn > D Mg-Sn > D Mg-Al, where D is the diffusion coefficient. For diffusion within a basal plane, the same trend holds except that D Mg-Zn overlaps with D Mg-Al at high temperatures and D Mg-Sn at low temperatures. These trends were explored with charge density contours in selected planes of each Mg-X alloy, the variation of the activation energy for diffusion with the atomic radius of each impurity and the electronic density of states. The theoretical methodology developed herein can be applied to impurity diffusion in other hexagonal materials.

  10. Correction of the calculation of beam loading based in the RF power diffusion equation

    International Nuclear Information System (INIS)

    Silva, R. da.

    1980-01-01

    It is described an empirical correction based upon experimental datas of others authors in ORELA, GELINA and SLAC accelerators, to the calculation of the energy loss due to the beam loading effect as stated by the RF power diffusion equation theory an accelerating structure. It is obtained a dependence of this correction with the electron pulse full width half maximum, but independent of the electron energy. (author) [pt

  11. Multicomponent diffusivities from the free volume theory

    NARCIS (Netherlands)

    Wesselingh, J.A; Bollen, A.M

    In this paper the free volume theory of diffusion is extended to multicomponent mixtures. The free volume is taken to be accessible for any component according to its surface. fraction. The resulting equations predict multicomponent (Maxwell-Stefan) diffusivities in simple liquid mixtures from pure

  12. Beyond chemical accuracy: The pseudopotential approximation in diffusion Monte Carlo calculations of the HCP to BCC phase transition in beryllium.

    Energy Technology Data Exchange (ETDEWEB)

    Shulenburger, Luke [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Mattsson, Thomas Kjell Rene [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Desjarlais, Michael Paul [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2015-01-01

    Motivated by the disagreement between recent diffusion Monte Carlo calculations of the phase transition pressure between the ambient and beta-Sn phases of silicon and experiments, we present a study of the HCP to BCC phase transition in beryllium. This lighter element provides an opportunity for directly testing many of the approximations required for calculations on silicon and may suggest a path towards increasing the practical accuracy of diffusion Monte Carlo calculations of solids in general. We demonstrate that the single largest approximation in these calculations is the pseudopotential approximation and after removing this we find excellent agreement with experiment for the ambient HCP phase and results similar to careful calculations using density functional theory for the phase transition pressure.

  13. Some Aspects of Diffusion Theory

    CERN Document Server

    Pignedoli, A

    2011-01-01

    This title includes: V.C.A. Ferraro: Diffusion of ions in a plasma with applications to the ionosphere; P.C. Kendall: On the diffusion in the atmosphere and ionosphere; F. Henin: Kinetic equations and Brownian motion; T. Kahan: Theorie des reacteurs nucleaires: methodes de resolution perturbationnelles, interactives et variationnelles; C. Cattaneo: Sulla conduzione del calore; C. Agostinelli: Formule di Green per la diffusione del campo magnetico in un fluido elettricamente conduttore; A. Pignedoli: Transformational methods applied to some one-dimensional problems concerning the equations of t

  14. The Generalized Maxwell-Stefan Model Coupled with Vacancy Solution Theory of Adsorption for Diffusion in Zeolites

    Directory of Open Access Journals (Sweden)

    Seyyed Milad Salehi

    2014-01-01

    Full Text Available It seems using the Maxwell-Stefan (M-S diffusion model in combination with the vacancy solution theory (VST and the single-component adsorption data provides a superior, qualitative, and quantitative prediction of diffusion in zeolites. In the M-S formulation, thermodynamic factor (Г is an essential parameter which must be estimated by an adsorption isotherm. Researchers usually utilize the simplest form of adsorption isotherms such as Langmuir or improved dual-site Langmuir, which eventually cannot predict the real behavior of mixture diffusion particularly at high concentrations of adsorbates because of ignoring nonideality in the adsorbed phase. An isotherm model with regard to the real behavior of the adsorbed phase, which is based on the vacancy solution theory (VST and considers adsorbate-adsorbent interactions, is employed. The objective of this study is applying vacancy solution theory to pure component data, calculating thermodynamic factor (Г, and finally evaluating the simulation results by comparison with literature. Vacancy solution theory obviously predicts thermodynamic factor better than simple models such as dual-site Langmuir.

  15. Effects of aerosol polydispersity on theoretical calculations of unattached fractions of radon progeny

    International Nuclear Information System (INIS)

    Bandi, F.; Khan, A.; Phillips, C.R.

    1987-01-01

    Theoretical calculations of unattached fractions of radon progeny require prediction of an attachment coefficient. Average attachment coefficients for aerosols of various count median diameters, CMD, and geometric standard deviations, σ/sub g/, are calculated using four different theories. These theories are: (1) the kinetic theory, (2) the diffusion theory, (3) the hybrid theory and (4) the kinetic-diffusion theory. Comparisons of the various calculated attachment coefficients are made and the implications of using either the kinetic or the diffusion theory to calculate unattached fractions for aerosols of various CMD and σg are discussed. Significant errors may arise in use of either the kinetic theory or the diffusion theory. Large and unacceptable errors arise in calculating unattached fractions of a polydisperse aerosol by characterizing the aerosol as monodisperse. Unattached fractions of RaA are calculated for two mine aerosols and a room aerosol

  16. Calculation of self-diffusion coefficients in iron

    Directory of Open Access Journals (Sweden)

    Baohua Zhang

    2014-01-01

    Full Text Available On the basis of available P-V-T equation of state of iron, the temperature and pressure dependence of self-diffusion coefficients in iron polymorphs (α, δ, γ and ɛ phases have been successfully reproduced in terms of the bulk elastic and expansivity data by means of a thermodynamical model that interconnects point defects parameters with bulk properties. The calculated diffusion parameters, such as self-diffusion coefficient, activation energy and activation volume over a broad temperature range (500-2500 K and pressure range (0-100 GPa, compare favorably well with experimental or theoretical ones when the uncertainties are considered.

  17. On diffusion process generators and scattering theory

    International Nuclear Information System (INIS)

    Demuth, M.

    1980-01-01

    In scattering theory the existence of wave operators is one of the mainly interesting points. For two selfadjoint operators K and H defined in separable Hilbertspaces H tilde and H' tilde, respectively, the usual two space wave operator is defined by Ωsub(+-)(H,J,K) = s-lim esup(itH)Jesup(-itK)Psup(ac), t → +-infinity, if these limits exist. J is the identification operator mapping H tilde into H' tilde. Psup(ac) is the orthogonal projection onto the absolutely continuous subspace of K. The objective is to prove the existence and completeness of the wave operator for K and K+V where K is a diffusion process generator and V a singular perturbation. Because generators of diffusion processes can be obtained by extension of second order differential operators with variable coefficients the result connects hard-core potential problems and wave operator existence for diffusion process generators including scattering theory for second order elliptic differential operators by means of the stochastic process theory and stochastic differential equation solutions. (author)

  18. Quantum mechanical calculation of diffusion of hydrogen isotopes in vanadium

    International Nuclear Information System (INIS)

    Yoshinari, Osamu

    2013-01-01

    Highlights: • Diffusion of H isotopes in V was investigated with a quantum mechanical calculation. • Calculated diffusion coefficients quantitatively agreed with the experimental data. • H in V jumps via quantum mechanical tunneling between the two tetrahedral sites. • H tunneling between ground states is dominant at low temperatures. • H tunneling between exited states becomes important at higher temperatures. -- Abstract: Diffusion of hydrogen isotopes in vanadium was investigated by a quantum mechanical calculation. Wave functions and the corresponding eigen energies (E) for hydrogen isotopes were obtained as a function of hydrogen position along the diffusion path (ξ) by solving the three dimensional Schrödinger equation. Hydrogen potential was calculated by using a first principles method with a nudged elastic band technique. By analyzing the E–ξ curves, the tunneling matrix elements were obtained for the coincidence states between two neighboring tetrahedral sites. It was clarified that the tunneling between ground states was dominant at low temperatures, whereas the contribution of that between the first exited states becomes larger at higher temperatures. The transition temperature of the dominant tunneling decreases with the isotope mass. The calculated temperature dependence of the diffusion for the V–H system quantitatively agreed with the experimental data in the literature, although those for the V–D and –T systems were somewhat underestimated

  19. Physics of pitch angle scattering and velocity diffusion. I - Theory

    Science.gov (United States)

    Karimabadi, H.; Krauss-Varban, D.; Terasawa, T.

    1992-01-01

    A general theory for the pitch angle scattering and velocity diffusion of particles in the field of a spectrum of waves in a magnetized plasma is presented. The test particle theory is used to analyze the particle motion. The form of diffusion surfaces is examined, and analytical expressions are given for the resonance width and bounce frequency. The resonance widths are found to vary strongly as a function of harmonic number. The resulting diffusion can be quite asymmetric with respect to pitch angle of 90 deg. The conditions for the onset of pitch angle scattering and energy diffusion are explained in detail. Some of the known shortcomings of the standard quasi-linear theory are also addressed, and ways to overcome them are shown. In particular, the often stated quasi-linear gap at 90 deg is found to exist only under very special cases. For instance, oblique wave propagation can easily remove the gap. The conditions for the existence of the gap are described in great detail. A new diffusion equation which takes into account the finite resonance widths is also discussed. The differences between this new theory and the standard resonance broadening theory is explained.

  20. Application of diffusion theory to neutral atom transport in fusion plasmas

    International Nuclear Information System (INIS)

    Hasan, M.Z.; Conn, R.W.; Pomraning, G.C.

    1987-01-01

    It is found that the energy dependent diffusion theory provides excellent accuracy in the modelling of transport of neutral atoms in fusion plasmas. Two reasons in particular explain the good accuracy. First, while the plasma is optically thick for low energy neutrals, it is optically thin for high energy neutrals and the diffusion theory with Marshak boundary conditions gives accurate results for an optically thin medium, even for small values of c, the ratio of the scattering cross-section to the total cross-section. Second, the effective value of c at low energy is very close to 1 because of the downscattering via collisions of high energy neutrals. The first reason is proven computationally and theoretically by solving the transport equation in a power series in c and solving the diffusion equation with 'general' Marshak boundary conditions. The second reason is established numerically by comparing the results from a one-dimensional, general geometry, multigroup diffusion theory code, written for this purpose, with the results obtained using the transport code ANISN. Earlier studies comparing one-speed diffusion and transport theory indicated that the diffusion theory would be inaccurate. A detailed analysis shows that this conclusion is limited to a very specific case. Surprisingly, for a very wide range of conditions and when energy dependence is included, the diffusion theory is highly accurate. (author)

  1. The science of making more torque from wind: Diffuser experiments and theory revisited

    International Nuclear Information System (INIS)

    Bussel, Gerard J W van

    2007-01-01

    History of the development of DAWT's stretches a period of more than 50 years. So far without any commercial success. In the initial years of development the conversion process was not understood very well. Experimentalists strived at maximising the pressure drop over the rotor disk, but lacked theoretical insight into optimising the performance. Increasing the diffuser area as well as the negative back pressure at the diffuser exit was found profitable in the experiments. Claims were made that performance augmentations with a factor of 4 or more were feasible, but these claims were not confirmed experimentally. With a simple momentum theory, developed along the lines of momentum theory for bare windturbines, it was shown that power augmentation is proportional to the mass flow increase generated at the nozzle of the DAWT. Such mass flow augmentation can be achieved through two basic principles: increase in the diffuser exit ratio and/or by decreasing the negative back pressure at the exit. The theory predicts an optimal pressure drop of 8/9 equal to the pressure drop for bare windturbines independent from the mass flow augmentation obtained. The maximum amount of energy that can be extracted per unit of volume with a DAWT is also the same as for a bare wind turbine. Performance predictions with this theory show good agreement with a CFD calculation. Comparison with a large amount of experimental data found in literature shows that in practice power augmentation factors above 3 have never been achieved. Referred to rotor power coefficients values of C P,rotort = 2.5 might be achievable according to theory, but to the cost of fairly large diffuser area ratio's, typically values of β>4.5

  2. Calculating the diffuse solar radiation in regions without solar radiation measurements

    International Nuclear Information System (INIS)

    Li, Huashan; Bu, Xianbiao; Long, Zhen; Zhao, Liang; Ma, Weibin

    2012-01-01

    Correlations for calculating diffuse solar radiation can be classified into models with global solar radiation (H-based method) and without it (Non-H method). The objective of the present study is to compare the performance of H-based and Non-H methods for calculating the diffuse solar radiation in regions without solar radiation measurements. The comparison is carried out at eight meteorological stations in China focusing on the monthly average daily diffuse solar radiation. Based on statistical error tests, the results show that the Non-H method that includes other readily available meteorological elements gives better estimates. Therefore, it can be concluded that the Non-H method is more appropriate than the H-based one for calculating the diffuse solar radiation in regions without solar radiation measurements. -- Highlights: ► Methods for calculating diffuse solar radiation in regions without solar radiation measurements are investigated. ► Diffuse solar radiation models can be classified into two groups according to global solar radiation. ► Two approaches are compared at the eight meteorological stations in China. ► The method without global solar radiation is recommended.

  3. Pyridine adsorption and diffusion on Pt(111) investigated with density functional theory

    International Nuclear Information System (INIS)

    Kolsbjerg, Esben L.; Groves, Michael N.; Hammer, Bjørk

    2016-01-01

    The adsorption, diffusion, and dissociation of pyridine, C 5 H 5 N, on Pt(111) are investigated with van der Waals-corrected density functional theory. An elaborate search for local minima in the adsorption potential energy landscape reveals that the intact pyridine adsorbs with the aromatic ring parallel to the surface. Piecewise interconnections of the local minima in the energy landscape reveal that the most favourable diffusion path for pyridine has a barrier of 0.53 eV. In the preferred path, the pyridine remains parallel to the surface while performing small single rotational steps with a carbon-carbon double bond hinged above a single Pt atom. The origin of the diffusion pathway is discussed in terms of the C 2 –Pt π-bond being stronger than the corresponding CN–Pt π-bond. The energy barrier and reaction enthalpy for dehydrogenation of adsorbed pyridine into an adsorbed, upright bound α-pyridyl species are calculated to 0.71 eV and 0.18 eV, respectively (both zero-point energy corrected). The calculations are used to rationalize previous experimental observations from the literature for pyridine on Pt(111).

  4. Investigation of the local component of power-reactor noise via diffusion theory

    International Nuclear Information System (INIS)

    Kosaly, G.

    1975-03-01

    The aim of the paper is to provide a theoretical background for the phenomenological model, which postulates the existence of a local component in the neutron noise of a light water cooled boiling water reactor. After the introductory review of the phenomenological model, noise calculation are performed by help of the one-group and two-group diffusion theory. Only in the two-group diffusion model it is succeeded to find a term in the response to a propagating disturbance of density which results in a small volume of neutrons physical sensivity around the point of observation. The problem, whether this local component can be a dominating term in the solution or not, is investigated in the Appenix. (Sz.Z.)

  5. Grown-in beryllium diffusion in indium gallium arsenide: An ab initio, continuum theory and kinetic Monte Carlo study

    International Nuclear Information System (INIS)

    Liu, Wenyuan; Sk, Mahasin Alam; Manzhos, Sergei; Martin-Bragado, Ignacio; Benistant, Francis; Cheong, Siew Ann

    2017-01-01

    A roadblock in utilizing InGaAs for scaled-down electronic devices is its anomalous dopant diffusion behavior; specifically, existing models are not able to explain available experimental data on beryllium diffusion consistently. In this paper, we propose a more comprehensive model, taking self-interstitial migration and Be interaction with Ga and In into account. Density functional theory (DFT) calculations are first used to calculate the energy parameters and charge states of possible diffusion mechanisms. Based on the DFT results, continuum modeling and kinetic Monte Carlo simulations are then performed. The model is able to reproduce experimental Be concentration profiles. Our results suggest that the Frank-Turnbull mechanism is not likely, instead, kick-out reactions are the dominant mechanism. Due to a large reaction energy difference, the Ga interstitial and the In interstitial play different roles in the kick-out reactions, contrary to what is usually assumed. The DFT calculations also suggest that the influence of As on Be diffusion may not be negligible.

  6. VAMPIR - A two-group two-dimensional diffusion computer code for burnup calculation

    International Nuclear Information System (INIS)

    Zmijarevic, I.; Petrovic, I.

    1985-01-01

    VAMPIR is a computer code which simulates the burnup within a reactor coe. It computes the neutron flux, power distribution and burnup taking into account spatial variations of temperature and xenon poisoning. Its overall reactor calculation uses diffusion theory with finite differences approximation in X-Y or R-Z geometry. Two-group macroscopic cross section data are prepared by the lattice cell code WIMS-D4 and stored in the library form of multi entry tabulation against the various parameters that significantly affect the physical conditions in the reactor core. herein, the main features of the program are presented. (author)

  7. Determination of diffusion coefficients of oxygen atoms in ZrO2 using first-principles calculations

    International Nuclear Information System (INIS)

    Segi, Takashi; Okuda, Takanari

    2014-01-01

    Density functional theory and nudged elastic band calculations were performed in order to determine the diffusion coefficient for oxygen from monoclinic ZrO 2 . The calculated values for monoclinic ZrO 2 at 1000 K and 1500 K were 5.88 × 10 -16 cm 2 s -1 and 2.91 × 10 -11 cm 2 s -1 , respectively, and agreed with previously determined experimental values. In addition, the results of the nudged elastic band calculations suggest that interstitial oxygen sites exist between stable oxygen sites, and if oxygen atoms occupy these sites, stable structures with values for the lattice angle β of greater than 80.53° may be obtained. (author)

  8. On the theories, techniques, and computer codes used in numerical reactor criticality and burnup calculations

    International Nuclear Information System (INIS)

    El-Osery, I.A.

    1981-01-01

    The purpose of this paper is to discuss the theories, techniques and computer codes that are frequently used in numerical reactor criticality and burnup calculations. It is a part of an integrated nuclear reactor calculation scheme conducted by the Reactors Department, Inshas Nuclear Research Centre. The crude part in numerical reactor criticality and burnup calculations includes the determination of neutron flux distribution which can be obtained in principle as a solution of Boltzmann transport equation. Numerical methods used for solving transport equations are discussed. Emphasis are made on numerical techniques based on multigroup diffusion theory. These numerical techniques include nodal, modal, and finite difference ones. The most commonly known computer codes utilizing these techniques are reviewed. Some of the main computer codes that have been already developed at the Reactors Department and related to numerical reactor criticality and burnup calculations have been presented

  9. Linear extended neutron diffusion theory for semi-in finites homogeneous means

    International Nuclear Information System (INIS)

    Vazquez R, R.; Vazquez R, A.; Espinosa P, G.

    2009-10-01

    Originally developed for heterogeneous means, the linear extended neutron diffusion theory is applied to the limit case of monoenergetic neutron diffusion in a semi-infinite homogeneous mean with a neutron source, located in the coordinate origin situated in the frontier of dispersive material. The monoenergetic neutron diffusion is studied taking into account the spatial deviations in the neutron flux to the interfacial current caused by the neutron source, as well as the influence of the spatial deviations in the absorption rate. The developed pattern is an unidimensional model for an energy group obtained of application of volumetric average diffusion equation in the moderator. The obtained results are compared against the classic diffusion theory and qualitatively against the neutron transport theory. (Author)

  10. An incident flux expansion transport theory method suitable for coupling to diffusion theory methods in hexagonal geometry

    International Nuclear Information System (INIS)

    Hayward, Robert M.; Rahnema, Farzad; Zhang, Dingkang

    2013-01-01

    Highlights: ► A new hybrid stochastic–deterministic transport theory method to couple with diffusion theory. ► The method is implemented in 2D hexagonal geometry. ► The new method produces excellent results when compared with Monte Carlo reference solutions. ► The method is fast, solving all test cases in less than 12 s. - Abstract: A new hybrid stochastic–deterministic transport theory method, which is designed to couple with diffusion theory, is presented. The new method is an extension of the incident flux response expansion method, and it combines the speed of diffusion theory with the accuracy of transport theory. With ease of use in mind, the new method is derived in such a way that it can be implemented with only minimal modifications to an existing diffusion theory method. A new angular expansion, which is necessary for the diffusion theory coupling, is developed in 2D and 3D. The method is implemented in 2D hexagonal geometry, and an HTTR benchmark problem is used to test its accuracy in a standalone configuration. It is found that the new method produces excellent results (with average relative error in partial current less than 0.033%) when compared with Monte Carlo reference solutions. Furthermore, the method is fast, solving all test cases in less than 12 s

  11. Linear response theory of activated surface diffusion with interacting adsorbates

    Energy Technology Data Exchange (ETDEWEB)

    Marti' nez-Casado, R. [Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ (United Kingdom); Sanz, A.S.; Vega, J.L. [Instituto de Fi' sica Fundamental, Consejo Superior de Investigaciones Cientificas, Serrano 123, 28006 Madrid (Spain); Rojas-Lorenzo, G. [Instituto Superior de Tecnologi' as y Ciencias Aplicadas, Ave. Salvador Allende, esq. Luaces, 10400 La Habana (Cuba); Instituto de Fi' sica Fundamental, Consejo Superior de Investigaciones Cienti' ficas, Serrano 123, 28006 Madrid (Spain); Miret-Artes, S., E-mail: s.miret@imaff.cfmac.csic.es [Instituto de Fi' sica Fundamental, Consejo Superior de Investigaciones Cienti' ficas, Serrano 123, 28006 Madrid (Spain)

    2010-05-12

    Graphical abstract: Activated surface diffusion with interacting adsorbates is analyzed within the Linear Response Theory framework. The so-called interacting single adsorbate model is justified by means of a two-bath model, where one harmonic bath takes into account the interaction with the surface phonons, while the other one describes the surface coverage, this leading to defining a collisional friction. Here, the corresponding theory is applied to simple systems, such as diffusion on flat surfaces and the frustrated translational motion in a harmonic potential. Classical and quantum closed formulas are obtained. Furthermore, a more realistic problem, such as atomic Na diffusion on the corrugated Cu(0 0 1) surface, is presented and discussed within the classical context as well as within the framework of Kramer's theory. Quantum corrections to the classical results are also analyzed and discussed. - Abstract: Activated surface diffusion with interacting adsorbates is analyzed within the Linear Response Theory framework. The so-called interacting single adsorbate model is justified by means of a two-bath model, where one harmonic bath takes into account the interaction with the surface phonons, while the other one describes the surface coverage, this leading to defining a collisional friction. Here, the corresponding theory is applied to simple systems, such as diffusion on flat surfaces and the frustrated translational motion in a harmonic potential. Classical and quantum closed formulas are obtained. Furthermore, a more realistic problem, such as atomic Na diffusion on the corrugated Cu(0 0 1) surface, is presented and discussed within the classical context as well as within the framework of Kramer's theory. Quantum corrections to the classical results are also analyzed and discussed.

  12. Comparison of calculational methods for liquid metal reactor shields

    International Nuclear Information System (INIS)

    Carter, L.L.; Moore, F.S.; Morford, R.J.; Mann, F.M.

    1985-09-01

    A one-dimensional comparison is made between Monte Carlo (MCNP), discrete ordinances (ANISN), and diffusion theory (MlDX) calculations of neutron flux and radiation damage from the core of the Fast Flux Test Facility (FFTF) out to the reactor vessel. Diffusion theory was found to be reasonably accurate for the calculation of both total flux and radiation damage. However, for large distances from the core, the calculated flux at very high energies is low by an order of magnitude or more when the diffusion theory is used. Particular emphasis was placed in this study on the generation of multitable cross sections for use in discrete ordinates codes that are self-shielded, consistent with the self-shielding employed in the generation of cross sections for use with diffusion theory. The Monte Carlo calculation, with a pointwise representation of the cross sections, was used as the benchmark for determining the limitations of the other two calculational methods. 12 refs., 33 figs

  13. Adsorption and diffusion of Ru adatoms on Ru(0001)-supported graphene: Large-scale first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Han, Yong; Evans, James W. [Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA and Ames Laboratory—U.S. Department of Energy, Iowa State University, Ames, Iowa 50011 (United States)

    2015-10-28

    Large-scale first-principles density functional theory calculations are performed to investigate the adsorption and diffusion of Ru adatoms on monolayer graphene (G) supported on Ru(0001). The G sheet exhibits a periodic moiré-cell superstructure due to lattice mismatch. Within a moiré cell, there are three distinct regions: fcc, hcp, and mound, in which the C{sub 6}-ring center is above a fcc site, a hcp site, and a surface Ru atom of Ru(0001), respectively. The adsorption energy of a Ru adatom is evaluated at specific sites in these distinct regions. We find the strongest binding at an adsorption site above a C atom in the fcc region, next strongest in the hcp region, then the fcc-hcp boundary (ridge) between these regions, and the weakest binding in the mound region. Behavior is similar to that observed from small-unit-cell calculations of Habenicht et al. [Top. Catal. 57, 69 (2014)], which differ from previous large-scale calculations. We determine the minimum-energy path for local diffusion near the center of the fcc region and obtain a local diffusion barrier of ∼0.48 eV. We also estimate a significantly lower local diffusion barrier in the ridge region. These barriers and information on the adsorption energy variation facilitate development of a realistic model for the global potential energy surface for Ru adatoms. This in turn enables simulation studies elucidating diffusion-mediated directed-assembly of Ru nanoclusters during deposition of Ru on G/Ru(0001)

  14. INNOVATION DIFFUSION THEORY MAIN DEVELOPMENT STAGES

    Directory of Open Access Journals (Sweden)

    S. V. Lisafiev

    2011-01-01

    Full Text Available Abstract: Main innovation diffusion development theory stages are: Rogers model of moving new products to the market including characteristics of its segments; mathematic substantiation of this model by Bass; Moor model taking into account gaps between adjacent market segments; Goldenberg model making it possible to predict sales drops at new product life cycle initial stages. It is reasonable to use this theory while moving innovative products to the market.

  15. AUS diffusion module POW checkout - 1- and 2-dimensional kinetics calculations

    International Nuclear Information System (INIS)

    Pollard, J.P.

    1977-01-01

    POW is the diffusion module 'workhorse' of the AUS reactor neutronics modular code system; its steady state calculations have been checked out against other diffusion codes (particularly CRAM and GOG). Checkout of kinetic aspects, however, is difficult as kinetic codes are not freely available. In this report POW has been checked against three benchmark calculations as well as a calculation on the 100 KW Argonaut reactor Moata. (author)

  16. Defects and diffusion, theory & simulation II

    CERN Document Server

    Fisher, David J

    2010-01-01

    This second volume in a new series covering entirely general results in the fields of defects and diffusion includes 356 abstracts of papers which appeared between the end of 2009 and the end of 2010. As well as the abstracts, the volume includes original papers on theory/simulation, semiconductors and metals: ""Predicting Diffusion Coefficients from First Principles ..."" (Mantina, Chen & Liu), ""Gouge Assessment for Pipes ..."" (Meliani, Pluvinage & Capelle), ""Simulation of the Impact Behaviour of ... Hollow Sphere Structures"" (Ferrano, Speich, Rimkus, Merkel & Öchsner), ""Elastic-Plastic

  17. Cattaneo-Christov double-diffusion theory for three-dimensional flow of viscoelastic nanofluid with the effect of heat generation/absorption

    Science.gov (United States)

    Hayat, Tasawar; Qayyum, Sajid; Shehzad, Sabir Ali; Alsaedi, Ahmed

    2018-03-01

    The present research article focuses on three-dimensional flow of viscoelastic(second grade) nanofluid in the presence of Cattaneo-Christov double-diffusion theory. Flow caused is due to stretching sheet. Characteristics of heat transfer are interpreted by considering the heat generation/absorption. Nanofluid theory comprises of Brownian motion and thermophoresis. Cattaneo-Christov double-diffusion theory is introduced in the energy and concentration expressions. Such diffusions are developed as a part of formulating the thermal and solutal relaxation times framework. Suitable variables are implemented for the conversion of partial differential systems into a sets of ordinary differential equations. The transformed expressions have been explored through homotopic algorithm. Behavior of sundry variables on the velocities, temperature and concentration are scrutinized graphically. Numerical values of skin friction coefficients are also calculated and examined. Here thermal field enhances for heat generation parameter while reverse situation is noticed for heat absorption parameter.

  18. Nanoscopic diffusion studies on III-V compound semiconductor structures: Experiment and theory

    Science.gov (United States)

    Gonzalez Debs, Mariam

    The electronic structure of multilayer semiconductor heterostructures is affected by the detailed compositional profiles throughout the structure and at critical interfaces. The extent of interdiffusion across these interfaces places limits on both the processing time and temperatures for many applications based on the resultant compositional profile and associated electronic structure. Atomic and phenomenological methods were used in this work through the combination of experiment and theory to understand the nanoscopic mechanisms in complex heterostructures. Two principal studies were conducted. Tin diffusion in GaAs was studied by fitting complex experimental diffusion profiles to a phenomenological model which involved the diffusion of substitutional and interstitial dopant atoms. A methodology was developed combining both the atomistic model and the use of key features within these experimentally-obtained diffusion profiles to determine meaningful values of the transport and defect reaction rate parameters. Interdiffusion across AlSb/GaSb multi-quantum well interfaces was also studied. The chemical diffusion coefficient characterizing the AlSb/GaSb diffusion couple was quantitatively determined by fitting the observed photoluminescence (PL) peak shifts to the solution of the Schrodinger equation using a potential derived from the solution of the diffusion equation to quantify the interband transition energy shifts. First-principles calculations implementing Density Functional Theory were performed to study the thermochemistry of point defects as a function of local environment, allowing a direct comparison of interfacial and bulk diffusion phenomena within these nanoscopic structures. Significant differences were observed in the Ga and Al vacancy formation energies at the AlSb/GaSb interface when compared to bulk AlSb and GaSb with the largest change found for Al vacancies. The AlSb/GaSb structures were further studied using positron annihilation spectroscopy

  19. Self-consistent molecular dynamics calculation of diffusion in higher n-alkanes.

    Science.gov (United States)

    Kondratyuk, Nikolay D; Norman, Genri E; Stegailov, Vladimir V

    2016-11-28

    Diffusion is one of the key subjects of molecular modeling and simulation studies. However, there is an unresolved lack of consistency between Einstein-Smoluchowski (E-S) and Green-Kubo (G-K) methods for diffusion coefficient calculations in systems of complex molecules. In this paper, we analyze this problem for the case of liquid n-triacontane. The non-conventional long-time tails of the velocity autocorrelation function (VACF) are found for this system. Temperature dependence of the VACF tail decay exponent is defined. The proper inclusion of the long-time tail contributions to the diffusion coefficient calculation results in the consistency between G-K and E-S methods. Having considered the major factors influencing the precision of the diffusion rate calculations in comparison with experimental data (system size effects and force field parameters), we point to hydrogen nuclear quantum effects as, presumably, the last obstacle to fully consistent n-alkane description.

  20. CALCULATIONS OF DOUBLE IMPURITY DIFFUSION IN INTEGRATED CIRCUIT PRODUCTION

    Directory of Open Access Journals (Sweden)

    V. A. Bondarev

    2005-01-01

    Full Text Available Analytical formulae for calculating simultaneous diffusion of two impurities in silicon are presented. The formulae are based on analytical solutions of diffusion equations that have been obtained for the first time by the author while using some special mathematical functions. In contrast to usual formal mathematical approaches, new functions are determined in the process of investigation of real physical models. Algorithms involve some important relations from thermodynamics of irreversible processes and also variational thermodynamic functionals that were previously obtained by the author for transfer processes. Calculations considerably reduce the time required for development of new integrated circuits. 

  1. Diffuse reflectance relations based on diffusion dipole theory for large absorption and reduced scattering.

    Science.gov (United States)

    Bremmer, Rolf H; van Gemert, Martin J C; Faber, Dirk J; van Leeuwen, Ton G; Aalders, Maurice C G

    2013-08-01

    Diffuse reflectance spectra are used to determine the optical properties of biological samples. In medicine and forensic science, the turbid objects under study often possess large absorption and/or scattering properties. However, data analysis is frequently based on the diffusion approximation to the radiative transfer equation, implying that it is limited to tissues where the reduced scattering coefficient dominates over the absorption coefficient. Nevertheless, up to absorption coefficients of 20  mm-1 at reduced scattering coefficients of 1 and 11.5  mm-1, we observed excellent agreement (r2=0.994) between reflectance measurements of phantoms and the diffuse reflectance equation proposed by Zonios et al. [Appl. Opt.38, 6628-6637 (1999)], derived as an approximation to one of the diffusion dipole equations of Farrell et al. [Med. Phys.19, 879-888 (1992)]. However, two parameters were fitted to all phantom experiments, including strongly absorbing samples, implying that the reflectance equation differs from diffusion theory. Yet, the exact diffusion dipole approximation at high reduced scattering and absorption also showed agreement with the phantom measurements. The mathematical structure of the diffuse reflectance relation used, derived by Zonios et al. [Appl. Opt.38, 6628-6637 (1999)], explains this observation. In conclusion, diffuse reflectance relations derived as an approximation to the diffusion dipole theory of Farrell et al. can analyze reflectance ratios accurately, even for much larger absorption than reduced scattering coefficients. This allows calibration of fiber-probe set-ups so that the object's diffuse reflectance can be related to its absorption even when large. These findings will greatly expand the application of diffuse reflection spectroscopy. In medicine, it may allow the use of blue/green wavelengths and measurements on whole blood, and in forensic science, it may allow inclusion of objects such as blood stains and cloth at crime

  2. Diffusion theory in biology: a relic of mechanistic materialism.

    Science.gov (United States)

    Agutter, P S; Malone, P C; Wheatley, D N

    2000-01-01

    Diffusion theory explains in physical terms how materials move through a medium, e.g. water or a biological fluid. There are strong and widely acknowledged grounds for doubting the applicability of this theory in biology, although it continues to be accepted almost uncritically and taught as a basis of both biology and medicine. Our principal aim is to explore how this situation arose and has been allowed to continue seemingly unchallenged for more than 150 years. The main shortcomings of diffusion theory will be briefly reviewed to show that the entrenchment of this theory in the corpus of biological knowledge needs to be explained, especially as there are equally valid historical grounds for presuming that bulk fluid movement powered by the energy of cell metabolism plays a prominent note in the transport of molecules in the living body. First, the theory's evolution, notably from its origins in connection with the mechanistic materialist philosophy of mid nineteenth century physiology, is discussed. Following this, the entrenchment of the theory in twentieth century biology is analyzed in relation to three situations: the mechanism of oxygen transport between air and mammalian tissues; the structure and function of cell membranes; and the nature of the intermediary metalbolism, with its implicit presumptions about the intracellular organization and the movement of molecules within it. In our final section, we consider several historically based alternatives to diffusion theory, all of which have their precursors in nineteenth and twentieth century philosophy of science.

  3. On thermal vibration effects in diffusion model calculations of blocking dips

    International Nuclear Information System (INIS)

    Fuschini, E.; Ugozzoni, A.

    1983-01-01

    In the framework of the diffusion model, a method for calculating blocking dips is suggested that takes into account thermal vibrations of the crystal lattice. Results of calculations of the diffusion factor and the transverse energy distribution taking into accoUnt scattering of the channeled particles at thermal vibrations of lattice nuclei, are presented. Calculations are performed for α-particles with the energy of 2.12 MeV at 300 K scattered by Al crystal. It is shown that calculations performed according to the above method prove the necessity of taking into account effects of multiple scattering under blocking conditions

  4. Field theory of propagating reaction-diffusion fronts

    International Nuclear Information System (INIS)

    Escudero, C.

    2004-01-01

    The problem of velocity selection of reaction-diffusion fronts has been widely investigated. While the mean-field limit results are well known theoretically, there is a lack of analytic progress in those cases in which fluctuations are to be taken into account. Here, we construct an analytic theory connecting the first principles of the reaction-diffusion process to an effective equation of motion via field-theoretic arguments, and we arrive at results already confirmed by numerical simulations

  5. Measurements and theoretical calculations of diffused radiation and atmosphere lucidity

    International Nuclear Information System (INIS)

    Pelece, I.; Iljins, U.; Ziemelis, I.

    2009-01-01

    Align with other environment friendly renewable energy sources solar energy is widely used in the world. Also in Latvia solar collectors are used. However, in Latvia because of its geographical and climatic conditions there are some specific features in comparison with traditional solar energy using countries. These features lead to the necessity to pay more attention to diffused irradiance. Another factor affecting the received irradiance of any surface is lucidity of atmosphere. This factor has not been studied in Latvia yet. This article deals with evaluation of diffused irradiance, and also of lucidity of atmosphere. The diffused irradiance can be measured directly or as a difference between the global irradiance and the beam one. The lucidity of atmosphere can be calculated from the measurements of both global and beam irradiance, if the height of the sun is known. Therefore, measurements of both global and beam irradiance have been carried out, and the diffused irradiance calculated as a difference between the global irradiance and the beam one. For measuring of the global irradiance the dome solarimeter has been used. For measuring of the direct irradiance tracking to sun pirheliometer has been used. The measurements were performed in Riga from October 2008 till March 2009. The measurements were executed automatically after every 5 minutes. The obtained results have been analyzed taking into account also the data on nebulosity from the State agency Latvian Environment, Geology and Meteorology Agency. Also efforts to calculate theoretically the diffused irradiance from the height of the sun and the data of the nebulosity have been done. These calculated values have been compared with the measured ones. Good accordance is obtained. (author)

  6. Calculating the Price for Derivative Financial Assets of Bessel Processes Using the Sturm-Liouville Theory

    Directory of Open Access Journals (Sweden)

    Burtnyak Ivan V.

    2017-06-01

    Full Text Available In the paper we apply the spectral theory to find the price for derivatives of financial assets assuming that the processes described are Markov processes and such that can be considered in the Hilbert space L^2 using the Sturm-Liouville theory. Bessel diffusion processes are used in studying Asian options. We consider the financial flows generated by the Bessel diffusions by expressing them in terms of the system of Bessel functions of the first kind, provided that they take into account the linear combination of the flow and its spatial derivative. Such expression enables calculating the size of the market portfolio and provides a measure of the amount of internal volatility in the market at any given moment, allows investigating the dynamics of the equity market. The expansion of the Green function in terms of the system of Bessel functions is expressed by an analytic formula that is convenient in calculating the volume of financial flows. All assumptions are natural, result in analytic formulas that are consistent with the empirical data and, when applied in practice, adequately reflect the processes in equity markets.

  7. Diffusion Monte Carlo calculation of three-body systems

    International Nuclear Information System (INIS)

    Lu Mengjiao; Lin Qihu; Ren Zhongzhou

    2012-01-01

    The application of the diffusion Monte Carlo algorithm in three-body systems is studied. We develop a program and use it to calculate the property of various three-body systems. Regular Coulomb systems such as atoms, molecules, and ions are investigated. The calculation is then extended to exotic systems where electrons are replaced by muons. Some nuclei with neutron halos are also calculated as three-body systems consisting of a core and two external nucleons. Our results agree well with experiments and others' work. (authors)

  8. From gas dynamics with large friction to gradient flows describing diffusion theories

    KAUST Repository

    Lattanzio, Corrado

    2016-12-09

    We study the emergence of gradient flows in Wasserstein distance as high friction limits of an abstract Euler flow generated by an energy functional. We develop a relative energy calculation that connects the Euler flow to the gradient flow in the diffusive limit regime. We apply this approach to prove convergence from the Euler-Poisson system with friction to the Keller-Segel system in the regime that the latter has smooth solutions. The same methodology is used to establish convergence from the Euler-Korteweg theory with monotone pressure laws to the Cahn-Hilliard equation.

  9. From gas dynamics with large friction to gradient flows describing diffusion theories

    KAUST Repository

    Lattanzio, Corrado; Tzavaras, Athanasios

    2016-01-01

    We study the emergence of gradient flows in Wasserstein distance as high friction limits of an abstract Euler flow generated by an energy functional. We develop a relative energy calculation that connects the Euler flow to the gradient flow in the diffusive limit regime. We apply this approach to prove convergence from the Euler-Poisson system with friction to the Keller-Segel system in the regime that the latter has smooth solutions. The same methodology is used to establish convergence from the Euler-Korteweg theory with monotone pressure laws to the Cahn-Hilliard equation.

  10. Theory of spin-lattice relaxation of diffusing light nuclei in glasses

    International Nuclear Information System (INIS)

    Schirmer, A.; Schirmacher, W.

    1988-01-01

    NMR data of diffusion-induced spin-lattice relaxation in glasses cannot generally be interpreted in the framework of the classical theory of Bloembergen, Purcell and Pound (BPP). Since it is based on exponential density relaxation, generally bnot found in glasses, the BPP formula must be generalized. Here a combination of standard relaxation theory with a hopping model for diffusion in glasses is present. It is shown that the observed anomaties in the NMR data can be explained as a result of anomalous diffusion. 25 refs.; 1 figure

  11. Rapid calculation of maximum particle lifetime for diffusion in complex geometries

    Science.gov (United States)

    Carr, Elliot J.; Simpson, Matthew J.

    2018-03-01

    Diffusion of molecules within biological cells and tissues is strongly influenced by crowding. A key quantity to characterize diffusion is the particle lifetime, which is the time taken for a diffusing particle to exit by hitting an absorbing boundary. Calculating the particle lifetime provides valuable information, for example, by allowing us to compare the timescale of diffusion and the timescale of the reaction, thereby helping us to develop appropriate mathematical models. Previous methods to quantify particle lifetimes focus on the mean particle lifetime. Here, we take a different approach and present a simple method for calculating the maximum particle lifetime. This is the time after which only a small specified proportion of particles in an ensemble remain in the system. Our approach produces accurate estimates of the maximum particle lifetime, whereas the mean particle lifetime always underestimates this value compared with data from stochastic simulations. Furthermore, we find that differences between the mean and maximum particle lifetimes become increasingly important when considering diffusion hindered by obstacles.

  12. Diffusion of hydrogen into and through γ-iron by density functional theory

    Science.gov (United States)

    Chohan, Urslaan K.; Koehler, Sven P. K.; Jimenez-Melero, Enrique

    2018-06-01

    This study is concerned with the early stages of hydrogen embrittlement on an atomistic scale. We employed density functional theory to investigate hydrogen diffusion through the (100), (110) and (111) surfaces of γ-Fe. The preferred adsorption sites and respective energies for hydrogen adsorption were established for each plane, as well as a minimum energy pathway for diffusion. The H atoms adsorb on the (100), (110) and (111) surfaces with energies of ∼4.06 eV, ∼3.92 eV and ∼4.05 eV, respectively. The barriers for bulk-like diffusion for the (100), (110) and (111) surfaces are ∼0.6 eV, ∼0.5 eV and ∼0.7 eV, respectively. We compared these calculated barriers with previously obtained experimental data in an Arrhenius plot, which indicates good agreement between experimentally measured and theoretically predicted activation energies. Texturing austenitic steels such that the (111) surfaces of grains are preferentially exposed at the cleavage planes may be a possibility to reduce hydrogen embrittlement.

  13. Theory of activated penetrant diffusion in viscous fluids and colloidal suspensions

    International Nuclear Information System (INIS)

    Zhang, Rui; Schweizer, Kenneth S.

    2015-01-01

    We heuristically formulate a microscopic, force level, self-consistent nonlinear Langevin equation theory for activated barrier hopping and non-hydrodynamic diffusion of a hard sphere penetrant in very dense hard sphere fluid matrices. Penetrant dynamics is controlled by a rich competition between force relaxation due to penetrant self-motion and collective matrix structural (alpha) relaxation. In the absence of penetrant-matrix attraction, three activated dynamical regimes are predicted as a function of penetrant-matrix size ratio which are physically distinguished by penetrant jump distance and the nature of matrix motion required to facilitate its hopping. The penetrant diffusion constant decreases the fastest with size ratio for relatively small penetrants where the matrix effectively acts as a vibrating amorphous solid. Increasing penetrant-matrix attraction strength reduces penetrant diffusivity due to physical bonding. For size ratios approaching unity, a distinct dynamical regime emerges associated with strong slaving of penetrant hopping to matrix structural relaxation. A crossover regime at intermediate penetrant-matrix size ratio connects the two limiting behaviors for hard penetrants, but essentially disappears if there are strong attractions with the matrix. Activated penetrant diffusivity decreases strongly with matrix volume fraction in a manner that intensifies as the size ratio increases. We propose and implement a quasi-universal approach for activated diffusion of a rigid atomic/molecular penetrant in a supercooled liquid based on a mapping between the hard sphere system and thermal liquids. Calculations for specific systems agree reasonably well with experiments over a wide range of temperature, covering more than 10 orders of magnitude of variation of the penetrant diffusion constant

  14. DIF3D nodal neutronics option for two- and three-dimensional diffusion theory calculations in hexagonal geometry

    International Nuclear Information System (INIS)

    Lawrence, R.D.

    1983-03-01

    A nodal method is developed for the solution of the neutron-diffusion equation in two- and three-dimensional hexagonal geometries. The nodal scheme has been incorporated as an option in the finite-difference diffusion-theory code DIF3D, and is intended for use in the analysis of current LMFBR designs. The nodal equations are derived using higher-order polynomial approximations to the spatial dependence of the flux within the hexagonal-z node. The final equations, which are cast in the form of inhomogeneous response-matrix equations for each energy group, involved spatial moments of the node-interior flux distribution plus surface-averaged partial currents across the faces of the node. These equations are solved using a conventional fission-source iteration accelerated by coarse-mesh rebalance and asymptotic source extrapolation. This report describes the mathematical development and numerical solution of the nodal equations, as well as the use of the nodal option and details concerning its programming structure. This latter information is intended to supplement the information provided in the separate documentation of the DIF3D code

  15. Application of diffusion theory to neutral atom transport in fusion plasmas

    International Nuclear Information System (INIS)

    Hasan, M.Z.; Conn, R.W.; Pomraning, G.C.

    1986-05-01

    It is found that energy dependent diffusion theory provides excellent accuracy in the modelling of transport of neutral atoms in fusion plasmas. Two reasons in particular explain the good accuracy. First, while the plasma is optically thick for low energy neutrals, it is optically thin for high energy neutrals and diffusion theory with Marshak boundary conditions gives accurate results for an optically thin medium even for small values of 'c', the ratio of the scattering to the total cross section. Second, the effective value of 'c' at low energy becomes very close to one due to the down-scattering via collisions of high energy neutrals. The first reason is proven both computationally and theoretically by solving the transport equation in a power series in 'c' and the diffusion equation with 'general' Marshak boundary conditions. The second reason is established numerically by comparing the results from a one-dimensional, general geometry, multigroup diffusion theory code, written for this purpose, with the results obtained using the transport code ANISN

  16. Continuum variational and diffusion quantum Monte Carlo calculations

    International Nuclear Information System (INIS)

    Needs, R J; Towler, M D; Drummond, N D; Lopez RIos, P

    2010-01-01

    This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wavefunctions and are capable of achieving very high accuracy. The algorithms are intrinsically parallel and well suited to implementation on petascale computers, and the computational cost scales as a polynomial in the number of particles. A guide to the systems and topics which have been investigated using these methods is given. The bulk of the article is devoted to an overview of the basic quantum Monte Carlo methods, the forms and optimization of wavefunctions, performing calculations under periodic boundary conditions, using pseudopotentials, excited-state calculations, sources of calculational inaccuracy, and calculating energy differences and forces. (topical review)

  17. Transport coefficients of hard-sphere mixtures: Theory and Monte Carlo molecular-dynamics calculations for an isotopic mixture

    International Nuclear Information System (INIS)

    Erpenbeck, J.J.

    1989-01-01

    The thermal transport properties of mixtures can be formulated in a number of ways, depending on the choice of driving forces for the transport of heat and matter, without violating the Onsager conditions. Here we treat transport in mixtures based on the driving forces -del ln T and -T del(μ/sub a//T), with T the temperature and μ/sub a/ the specific chemical potential, to obtain the Green-Kubo expressions and the Enskog theory for the corresponding transport coefficients which seem most amenable to molecular-dynamics evaluation. The transport properties of a hard-sphere mixture (mass ratio of 0.1, diameter ratio of 1.0, at a volume of three times close-packed volume), calculated by a Monte Carlo, molecular-dynamics method based on the Green-Kubo formulas, are compared with the predictions of the Enskog theory. The long-time behavior of the Green-Kubo time-correlation functions for shear viscosity, thermal conductivity, thermal diffusion, and mutual diffusion are found to be in good agreement with the predictions of mode-coupling theory. Except for viscosity, the contribution of the long-time tails to the transport coefficients is found to be significant. We obtain values, relative to Enskog, of 1.016 +- 0.007 for shear viscosity, 1.218 +- 0.009 for thermal conductivity, 1.267 +- 0.026 for thermal diffusion, and 1.117 +- 0.008 for mutual diffusion

  18. Calculating effective diffusivities in the limit of vanishing molecular diffusion

    International Nuclear Information System (INIS)

    Pavliotis, G.A.; Stuart, A.M.; Zygalakis, K.C.

    2009-01-01

    In this paper we study the problem of the numerical calculation (by Monte Carlo methods) of the effective diffusivity for a particle moving in a periodic divergent-free velocity field, in the limit of vanishing molecular diffusion. In this limit traditional numerical methods typically fail, since they do not represent accurately the geometry of the underlying deterministic dynamics. We propose a stochastic splitting method that takes into account the volume-preserving property of the equations of motion in the absence of noise, and when inertial effects can be neglected. An extension of the method is then proposed for the cases where the noise has a non-trivial time-correlation structure and when inertial effects cannot be neglected. The method of modified equations is used to explain failings of Euler-based methods. The new stochastic geometric integrators are shown to outperform standard Euler-based integrators. Various asymptotic limits of physical interest are investigated by means of numerical experiments, using the new integrators

  19. Comparison of experimentally-inferred ion thermal diffusivities with neoclassical theory for neutral beam-heated discharges in the Doublet III tokamak

    International Nuclear Information System (INIS)

    Groebner, R.J.

    1986-04-01

    The study of ion transport in neutral beam-heated discharges in tokamaks is necessary to determine if neoclassical theory can reliably be used to predict the performance of future machines. Previous studies of ion tranport have generally been difficult due to the lack of information regarding the ion temperature profile. The standard procedure used to study ion transport has been to model the T/sub i/ profile with the assumption that the ion thermal diffusivity profile chi/sub i/(r) was equal to a multiplier times chi/sub i//sup neo/(r), the ion thermal diffusivity calculated from neoclassical theory. The multiplier was varied until the calculated T/sub i/ profile agreed with the available ion temperature data, usually T/sub i/(0) or the measured neutron rate. Values of the multiplier in the range of 1 to 10 have generally been obtained with few estimates of the uncertainties in these values. Furthermore, there have been few, if any, attempts to calculate chi/sub i/ by modeling the ion temperature profiles in other ways. As a result, the issue as to whether or not the ion transport in tokamaks is in agreement with neoclassical theory has not been definitively answered

  20. Positron diffusion in zinc-blende-type semiconductors

    International Nuclear Information System (INIS)

    Singh, R.P.; Singh, M.

    1992-01-01

    A theory of positron diffusion in the presence of positron scattering with acoustic, piezoelectric-acoustic, and optical phonons in zinc-blende-type semiconductors is developed. The velocity-velocity correlation function is used to calculate the diffusion coefficient and the Green's function is used to calculate the correlation function. In this formulation the relaxation time automatically appears through the imaginary part of the self-energy. The effect of screening is included within the Thomas-Fermi approximation. The theory is used to calculate the energy relaxation time and diffusion length of positrons in GaAs. It is shown that the transverse and longitudinal phonons contribute almost the same amount towards the relaxation time in the piezoelectric-acoustic-phonon scattering of positrons. It is also found that the contribution of piezoelectric-acoustic-phonon scattering is about 10% to that of acoustic-phonon scattering at low temperatures. We obtained a fairly good agreement between our theory and experimental results available to us. It is found that optical-phonon scattering plays an important role in getting good agreement between theory and experiment at high temperatures

  1. Calculation of thermal-diffusion coefficients from plane-wave fluctuations in the heat energy density

    International Nuclear Information System (INIS)

    Palmer, B.J.

    1994-01-01

    A method to calculate the thermal diffusivity D T from spontaneous fluctuations in the local heat energy density is presented. Calculations of the thermal diffusivity are performed for the Lennard-Jones fluid, carbon dioxide, and water. The results for the Lennard-Jones fluid are in agreement with calculations of the thermal conductivity using Green-Kubo relations and nonequilibrium molecular-dynamics techniques. The results for carbon dioxide and water give thermal diffusivities within a factor of 2 of the experimental values

  2. Homogenization Theory for the Prediction of Obstructed Solute Diffusivity in Macromolecular Solutions.

    Science.gov (United States)

    Donovan, Preston; Chehreghanianzabi, Yasaman; Rathinam, Muruhan; Zustiak, Silviya Petrova

    2016-01-01

    The study of diffusion in macromolecular solutions is important in many biomedical applications such as separations, drug delivery, and cell encapsulation, and key for many biological processes such as protein assembly and interstitial transport. Not surprisingly, multiple models for the a-priori prediction of diffusion in macromolecular environments have been proposed. However, most models include parameters that are not readily measurable, are specific to the polymer-solute-solvent system, or are fitted and do not have a physical meaning. Here, for the first time, we develop a homogenization theory framework for the prediction of effective solute diffusivity in macromolecular environments based on physical parameters that are easily measurable and not specific to the macromolecule-solute-solvent system. Homogenization theory is useful for situations where knowledge of fine-scale parameters is used to predict bulk system behavior. As a first approximation, we focus on a model where the solute is subjected to obstructed diffusion via stationary spherical obstacles. We find that the homogenization theory results agree well with computationally more expensive Monte Carlo simulations. Moreover, the homogenization theory agrees with effective diffusivities of a solute in dilute and semi-dilute polymer solutions measured using fluorescence correlation spectroscopy. Lastly, we provide a mathematical formula for the effective diffusivity in terms of a non-dimensional and easily measurable geometric system parameter.

  3. Homogenization Theory for the Prediction of Obstructed Solute Diffusivity in Macromolecular Solutions.

    Directory of Open Access Journals (Sweden)

    Preston Donovan

    Full Text Available The study of diffusion in macromolecular solutions is important in many biomedical applications such as separations, drug delivery, and cell encapsulation, and key for many biological processes such as protein assembly and interstitial transport. Not surprisingly, multiple models for the a-priori prediction of diffusion in macromolecular environments have been proposed. However, most models include parameters that are not readily measurable, are specific to the polymer-solute-solvent system, or are fitted and do not have a physical meaning. Here, for the first time, we develop a homogenization theory framework for the prediction of effective solute diffusivity in macromolecular environments based on physical parameters that are easily measurable and not specific to the macromolecule-solute-solvent system. Homogenization theory is useful for situations where knowledge of fine-scale parameters is used to predict bulk system behavior. As a first approximation, we focus on a model where the solute is subjected to obstructed diffusion via stationary spherical obstacles. We find that the homogenization theory results agree well with computationally more expensive Monte Carlo simulations. Moreover, the homogenization theory agrees with effective diffusivities of a solute in dilute and semi-dilute polymer solutions measured using fluorescence correlation spectroscopy. Lastly, we provide a mathematical formula for the effective diffusivity in terms of a non-dimensional and easily measurable geometric system parameter.

  4. A diffusivity model for predicting VOC diffusion in porous building materials based on fractal theory

    International Nuclear Information System (INIS)

    Liu, Yanfeng; Zhou, Xiaojun; Wang, Dengjia; Song, Cong; Liu, Jiaping

    2015-01-01

    Highlights: • Fractal theory is introduced into the prediction of VOC diffusion coefficient. • MSFC model of the diffusion coefficient is developed for porous building materials. • The MSFC model contains detailed pore structure parameters. • The accuracy of the MSFC model is verified by independent experiments. - Abstract: Most building materials are porous media, and the internal diffusion coefficients of such materials have an important influences on the emission characteristics of volatile organic compounds (VOCs). The pore structure of porous building materials has a significant impact on the diffusion coefficient. However, the complex structural characteristics bring great difficulties to the model development. The existing prediction models of the diffusion coefficient are flawed and need to be improved. Using scanning electron microscope (SEM) observations and mercury intrusion porosimetry (MIP) tests of typical porous building materials, this study developed a new diffusivity model: the multistage series-connection fractal capillary-bundle (MSFC) model. The model considers the variable-diameter capillaries formed by macropores connected in series as the main mass transfer paths, and the diameter distribution of the capillary bundles obeys a fractal power law in the cross section. In addition, the tortuosity of the macrocapillary segments with different diameters is obtained by the fractal theory. Mesopores serve as the connections between the macrocapillary segments rather than as the main mass transfer paths. The theoretical results obtained using the MSFC model yielded a highly accurate prediction of the diffusion coefficients and were in a good agreement with the VOC concentration measurements in the environmental test chamber.

  5. Turbulent diffusion of chemically reacting flows: Theory and numerical simulations.

    Science.gov (United States)

    Elperin, T; Kleeorin, N; Liberman, M; Lipatnikov, A N; Rogachevskii, I; Yu, R

    2017-11-01

    The theory of turbulent diffusion of chemically reacting gaseous admixtures developed previously [T. Elperin et al., Phys. Rev. E 90, 053001 (2014)PLEEE81539-375510.1103/PhysRevE.90.053001] is generalized for large yet finite Reynolds numbers and the dependence of turbulent diffusion coefficient on two parameters, the Reynolds number and Damköhler number (which characterizes a ratio of turbulent and reaction time scales), is obtained. Three-dimensional direct numerical simulations (DNSs) of a finite-thickness reaction wave for the first-order chemical reactions propagating in forced, homogeneous, isotropic, and incompressible turbulence are performed to validate the theoretically predicted effect of chemical reactions on turbulent diffusion. It is shown that the obtained DNS results are in good agreement with the developed theory.

  6. Comparison of neutron diffusion theory codes in two and three space dimensions using a sodium cooled fast reactor benchmark

    International Nuclear Information System (INIS)

    Butland, A.T.D.; Putney, J.; Sweet, D.W.

    1980-04-01

    This report describes work performed to compare two UK neutron diffusion theory codes, TIGAR and SNAP, with published results for eight other codes available abroad. Both mesh edge and mesh centred finite difference diffusion theory codes as well as one axial synthesis code are included in the comparison and a range of iteration procedures are used by them. Comparison is made of calculations for a model of the sodium cooled fast reactor SNR-300 in both triangular and rectangular geometry and for a range of spatial meshes, enabling extrapolations to infinite mesh to be made. Calculated values of the effective multiplication constant, keff, for all the codes, agree very well when extrapolated to infinite mesh, indicating that no significant errors arising from the finite difference approximation but independent of mesh spacing are present in the calculations. The variation of keff with mesh area is found to be linear for the small meshes considered here, with the gradients for the mesh centred and mesh edged codes being of opposite sign. The results obtained using the mesh centred codes TIGAR, SNAP and CITATION agree closely with one another for all the meshes considered; the mesh edge codes agree less closely. (author)

  7. Reactor dynamics calculations

    International Nuclear Information System (INIS)

    Devooght, J.; Lefvert, T.; Stankiewiez, J.

    1981-01-01

    This chapter deals with the work done in reactor dynamics within the Coordinated Research Program on Transport Theory and Advanced Reactor Calculations by three groups in Belgium, Poland, Sweden and Italy. Discretization methods in diffusion theory, collision probability methods in time-dependent neutron transport and singular perturbation method are represented in this paper

  8. Self-diffusion in MgO--a density functional study.

    Science.gov (United States)

    Runevall, Odd; Sandberg, Nils

    2011-08-31

    Density functional theory calculations have been performed to study self-diffusion in magnesium oxide, a model material for a wide range of ionic compounds. Formation energies and entropies of Schottky defects and divacancies were obtained by means of total energy and phonon calculations in supercell configurations. Transition state theory was used to estimate defect migration rates, with migration energies taken from static calculations, and the corresponding frequency factors estimated from the phonon spectrum. In all static calculations we corrected for image effects using either a multipole expansion or an extrapolation to the low concentration limit. It is shown that both methods give similar results. The results for self-diffusion of Mg and O confirm the previously established picture, namely that in materials of nominal purity, Mg diffuses extrinsically by a single vacancy mechanism, while O diffuses intrinsically by a divacancy mechanism. Quantitatively, the current results are in very good agreement with experiments concerning O diffusion, while for Mg the absolute diffusion rate is generally underestimated by a factor of 5-10. The reason for this discrepancy is discussed.

  9. Cross-sections for homogenized BWR fuel elements in 2d-diffusion theory by 1d-transport calculations

    International Nuclear Information System (INIS)

    Ambrosius, G.

    1980-01-01

    Leakage has a large influence on the thermal spectrum in a fuel rod cell of a BWR and originates: a) from rods with different absorptions and; b) from the different distances to the water gaps. Due to reason a) Gd-rods are treated together with a ring of the homogenized eight nearest neighbours. The often used definition of homogenized cross-sections as the ratio of the integrated reaction rate to the integrated flux proved to be inadequate. This homogenization method is exact as far as the flux is constant over the boundary and as the leakag e during calculating the homogenized cross-sections is similar to that during application. With respect to the condition b) a 1d-transport calculation for the whole fuel element with rings or slabs of homogenized fuel rod cells is performed. With the definition above the flux distribution is that of the fluxes in the moderator regions. The spectrum within each fuel rod cell which includes the leakage is calculated by superimposing at each energy on the flux distribution in the cell the flux at the cell position from the bundle calculation. Changes in the flux ratio between fuel and moderator due to the leakage are taken into account in a final few group 2d-diffusion calculation with fuel and (moderator + cladding) taken separately

  10. CLUB - a multigroup integral transport theory code for lattice calculations of PHWR cells

    International Nuclear Information System (INIS)

    Krishnani, P.D.

    1992-01-01

    The computer code CLUB has been developed to calculate lattice parameters as a function of burnup for a pressurised heavy water reactor (PHWR) lattice cell containing fuel in the form of cluster. It solves the multigroup integral transport equation by the method based on combination of small scale collision probability (CP) method and large scale interface current technique. The calculations are performed by using WIMS 69 group cross section library or its condensed versions of 27 or 28 group libraries. It can also compute Keff from the given geometrical buckling in the input using multigroup diffusion theory in fundamental mode. The first order differential burnup equations can be solved by either Trapezoidal rule or Runge-Kutta method. (author). 17 refs., 2 figs

  11. Evaluation of diffusion coefficients in multicomponent mixtures by means of the fluctuation theory

    DEFF Research Database (Denmark)

    Shapiro, Alexander

    2003-01-01

    We derive general expressions for diffusion coefficients in multicomponent non-ideal gas or liquid mixtures. The derivation is based on the general statistical theory of fluctuations around an equilibrium state. The matrix of diffusion coefficients is expressed in terms of the equilibrium...... characteristics. We demonstrate on several examples that the developed theory is in agreement with the established experimental facts and dependencies for the diffusion coefficients. (C) 2002 Elsevier Science B.V. All rights reserved....

  12. Benchmark calculations of excess electrons in water cluster cavities: balancing the addition of atom-centered diffuse functions versus floating diffuse functions.

    Science.gov (United States)

    Zhang, Changzhe; Bu, Yuxiang

    2016-09-14

    Diffuse functions have been proved to be especially crucial for the accurate characterization of excess electrons which are usually bound weakly in intermolecular zones far away from the nuclei. To examine the effects of diffuse functions on the nature of the cavity-shaped excess electrons in water cluster surroundings, both the HOMO and LUMO distributions, vertical detachment energies (VDEs) and visible absorption spectra of two selected (H2O)24(-) isomers are investigated in the present work. Two main types of diffuse functions are considered in calculations including the Pople-style atom-centered diffuse functions and the ghost-atom-based floating diffuse functions. It is found that augmentation of atom-centered diffuse functions contributes to a better description of the HOMO (corresponding to the VDE convergence), in agreement with previous studies, but also leads to unreasonable diffuse characters of the LUMO with significant red-shifts in the visible spectra, which is against the conventional point of view that the more the diffuse functions, the better the results. The issue of designing extra floating functions for excess electrons has also been systematically discussed, which indicates that the floating diffuse functions are necessary not only for reducing the computational cost but also for improving both the HOMO and LUMO accuracy. Thus, the basis sets with a combination of partial atom-centered diffuse functions and floating diffuse functions are recommended for a reliable description of the weakly bound electrons. This work presents an efficient way for characterizing the electronic properties of weakly bound electrons accurately by balancing the addition of atom-centered diffuse functions and floating diffuse functions and also by balancing the computational cost and accuracy of the calculated results, and thus is very useful in the relevant calculations of various solvated electron systems and weakly bound anionic systems.

  13. Biexponential analysis of diffusion-weighted imaging: comparison of three different calculation methods in transplanted kidneys.

    Science.gov (United States)

    Heusch, Philipp; Wittsack, Hans-Jörg; Pentang, Gael; Buchbender, Christian; Miese, Falk; Schek, Julia; Kröpil, Patric; Antoch, Gerald; Lanzman, Rotem S

    2013-12-01

    Biexponential analysis has been used increasingly to obtain contributions of both diffusion and microperfusion to the signal decay in diffusion-weighted imaging DWI of different parts of the body. To compare biexponential diffusion parameters of transplanted kidneys obtained with three different calculation methods. DWI was acquired in 15 renal allograft recipients (eight men, seven women; mean age, 52.4 ± 14.3 years) using a paracoronal EPI sequence with 16 b-values (b = 0-750 s/mm(2)) and six averages at 1.5T. No respiratory gating was used. Three different calculation methods were used for the calculation of biexponential diffusion parameters: Fp, ADCP, and ADCD were calculated without fixing any parameter a priori (calculation method 1); ADCP was fixed to 12.0 µm(2)/ms, whereas Fp and ADCD were calculated using the biexponential model (calculation method 2); multistep approach with monoexponential fitting of the high b-value portion (b ≥ 250 s/mm(2)) for determination of ADCD and assessment of the low b intercept for determination of Fp (calculation method 3). For quantitative analysis, ROI measurements were performed on the according parameter maps. Mean ADCD values of the renal cortex using calculation method 1 were significantly lower than using calculation methods 2 and 3 (P < 0.001). There was a significant correlation between calculation methods 1 and 2 (r = 0.69 (P < 0.005) and calculation methods 1 and 3 (r = 0.59; P < 0.05) as well as calculation methods 2 and 3 (r = 0.98; P < 0.001). Mean Fp values of the renal cortex were higher with calculation method 1 than with calculation methods 2 and 3 (P < 0.001). For Fp, only the correlation between calculation methods 2 and 3 was significant (r = 0.98; P < 0.001). Biexponential diffusion parameters differ significantly depending on the calculation methods used for their calculation.

  14. DIF3D nodal neutronics option for two- and three-dimensional diffusion theory calculations in hexagonal geometry. [LMFBR

    Energy Technology Data Exchange (ETDEWEB)

    Lawrence, R.D.

    1983-03-01

    A nodal method is developed for the solution of the neutron-diffusion equation in two- and three-dimensional hexagonal geometries. The nodal scheme has been incorporated as an option in the finite-difference diffusion-theory code DIF3D, and is intended for use in the analysis of current LMFBR designs. The nodal equations are derived using higher-order polynomial approximations to the spatial dependence of the flux within the hexagonal-z node. The final equations, which are cast in the form of inhomogeneous response-matrix equations for each energy group, involved spatial moments of the node-interior flux distribution plus surface-averaged partial currents across the faces of the node. These equations are solved using a conventional fission-source iteration accelerated by coarse-mesh rebalance and asymptotic source extrapolation. This report describes the mathematical development and numerical solution of the nodal equations, as well as the use of the nodal option and details concerning its programming structure. This latter information is intended to supplement the information provided in the separate documentation of the DIF3D code.

  15. Application of diffusion theory to the transport of neutral particles in fusion plasmas

    International Nuclear Information System (INIS)

    Hasan, M.Z.

    1985-01-01

    It is shown that the widely held view that diffusion theory can not provide good accuracy for the transport of neutral particles in fusion plasmas is misplaced. In fact, it is shown that multigroup diffusion theory gives quite good accuracy as compared to the transport theory. The reasons for this are elaborated and some of the physical and theoretical reasons which make the multigroup diffusion theory provide good accuracy are explained. Energy dependence must be taken into consideration to obtain a realistic neutral atom distribution in fusion plasmas. There are two reasons for this; presence of either is enough to necessitate an energy dependent treatment. First, the plasma temperature varies spatially, and second, the ratio of charge-exchange to total plasma-neutral interaction cross section (c) is not close to one. A computer code to solve the one-dimensional multigroup diffusion theory in general geometry (slab, cylindrical and spherical) has been written for use on Cray computers, and its results are compared with those from the one-dimensional transport code ANISN to support the above finding. A fast, compact and versatile two-dimensional finite element multigroup diffusion theory code, FINAT, in X-Y and R-Z cylindrical/toroidal geometries has been written for use on CRAY computers. This code has been compared with the two dimensional transport code DOT-4.3. The accuracy is very good, and FENAT runs much faster compared even to DOT-4.3 which is a finite difference code

  16. Numerical solution of multigroup diffuse equations of one-dimensional geometry

    International Nuclear Information System (INIS)

    Pavelesku, M.; Adam, S.

    1975-01-01

    The one-dimensional diffuse theory is used for reactor physics calculations of fast reactors. Computer program based on the one-dimensional diffuse theory is speedy and not memory consuming. The algorithm is described for the three-zone fast reactor criticality computation in one-dimensional diffusion approximation. This algorithm is realised on IBM 370/135 computer. (I.T.)

  17. Pulsed neutron determination of anisotropic diffusion constants in multi-layered slabs

    International Nuclear Information System (INIS)

    Sri Ram, K.

    1978-01-01

    Anisotropic neutron diffusion parameters for graphite and plexiglas slab assemblies were calculated using one-dimensional discrete ordinates code ANISN, and also Case's eigenfunction expansion technique as suggested by Leonard. These calculated values were checked with the pulsed neutron experimental results as well as simple diffusion theory calculations of Spinrad. Relatively little experimental work has been done with heterogeneous assemblies which do not contain voids. The present comparison shows that the experimental results agree well with transport theory calculations. It appears from the results and inter-comparison of this work in simple geometries, that the pulsed neutron method can yield accurate experimental anisotropic diffusion constants, and can therefore be applied to more complicated geometries which may be difficult to calculate. (author)

  18. Self-diffusion on copper surfaces

    DEFF Research Database (Denmark)

    Hansen, L.; Stoltze, Per; Jacobsen, Karsten Wedel

    1991-01-01

    The diffusion paths and activation energies of a Cu adatom on Cu(100), Cu(111), and Cu(110) are studied using the effective-medium theory to calculate the energetics. For the (100) and (110) faces, diffusion via an exchange mechanism is found to be important. The transition state for these paths ...

  19. Diffusion of Innovation Theory: A Bridge for the Research-Practice Gap in Counseling

    Science.gov (United States)

    Murray, Christine E.

    2009-01-01

    This article presents a diffusion of innovation theory-based framework for addressing the gap between research and practice in the counseling profession. The author describes the nature of the research-practice gap and presents an overview of diffusion of innovation theory. On the basis of the application of several major postulates of diffusion…

  20. Li-ion conduction in the LiBH4:LiI system from Density Functional Theory calculations and Quasi-Elastic Neutron Scattering

    DEFF Research Database (Denmark)

    Myrdal, Jon Steinar Gardarsson; Blanchard, Didier; Sveinbjörnsson, Dadi Þorsteinn

    2013-01-01

    The hexagonal high-temperature polymorph of LiBH4 is stabilized by solid solution with LiI to exhibit superionic Li+ ionic conductivity at room temperature. Herein, the mechanisms for the Li+ diffusion are investigated for the first time by density functional theory (DFT) calculations coupled...

  1. Albedo-adjusted fast-neutron diffusion coefficients in reactor reflectors

    International Nuclear Information System (INIS)

    Terney, W.B.

    1975-01-01

    In the newer, larger pressurized-water reactor cores, the calculated power distributions are fairly sensitive to the number of neutron groups used and to the treatment of the reflector cross sections. Comparisons between transport and diffusion calculations show that the latter substantially underpredict the reflector albedos in the fast (top) group and that the power distribution is shifted toward the core center when compared to 4-group transport theory results. When the fast-neutron diffusion coefficients are altered to make the transport- and diffusion-theory albedos agree, the power distributions are also brought into agreement. An expression for the fast-neutron diffusion coefficients in reflector regions has been derived such that the diffusion calculation reproduces the albedo obtained from a transport solution. In addition, a correction factor for mesh effects applicable to coarse mesh problems is presented. The use of the formalism gives the correct albedos and improved power distributions. (U.S.)

  2. Numerical calculation of the tensor of diffusion in the nuclear reactor cells by Monte-Carlo method

    International Nuclear Information System (INIS)

    Gorodkov, S.S.; Kalugin, M.A.

    2009-01-01

    New algorithm based on the sequential application of the RMS path method has been proposed for the diffusion constants calculation. The offered algorithm conforms to the diffusion constants calculation in arbitrary segments of nuclear reactors without detail description of geometry, dependence of cross-sections from energy or neutron scattering anisotropy by kernel medium. The proposed algorithm is used for the diffusion constants calculation in uranium-graphite reactor sells

  3. Transport equivalent diffusion constants for reflector region in PWRs

    International Nuclear Information System (INIS)

    Tahara, Yoshihisa; Sekimoto, Hiroshi

    2002-01-01

    The diffusion-theory-based nodal method is widely used in PWR core designs for reason of its high computing speed in three-dimensional calculations. The baffle/reflector (B/R) constants used in nodal calculations are usually calculated based on a one-dimensional transport calculation. However, to achieve high accuracy of assembly power prediction, two-dimensional model is needed. For this reason, the method for calculating transport equivalent diffusion constants of reflector material was developed so that the neutron currents on the material boundaries could be calculated exactly in diffusion calculations. Two-dimensional B/R constants were calculated using the transport equivalent diffusion constants in the two-dimensional diffusion calculation whose geometry reflected the actual material configuration in the reflector region. The two-dimensional B/R constants enabled us to predict assembly power within an error of 1.5% at hot full power conditions. (author)

  4. High-throughput ab-initio dilute solute diffusion database.

    Science.gov (United States)

    Wu, Henry; Mayeshiba, Tam; Morgan, Dane

    2016-07-19

    We demonstrate automated generation of diffusion databases from high-throughput density functional theory (DFT) calculations. A total of more than 230 dilute solute diffusion systems in Mg, Al, Cu, Ni, Pd, and Pt host lattices have been determined using multi-frequency diffusion models. We apply a correction method for solute diffusion in alloys using experimental and simulated values of host self-diffusivity. We find good agreement with experimental solute diffusion data, obtaining a weighted activation barrier RMS error of 0.176 eV when excluding magnetic solutes in non-magnetic alloys. The compiled database is the largest collection of consistently calculated ab-initio solute diffusion data in the world.

  5. Confinement and diffusion in tokamaks

    International Nuclear Information System (INIS)

    McWilliams, R.

    1988-01-01

    The effect of electric field fluctuations on confinement and diffusion in tokamak is discussed. Based on the experimentally determined cross-field turbolent diffusion coefficient, D∼3.7*cT e /eB(δn i /n i ) rms which is also derived by a simple theory, the cross-field diffusion time, tp=a 2 /D, is calculated and compared to experimental results from 51 tokamak for standard Ohmic operation

  6. Transport-diffusion comparisons for small core LMFBR disruptive accidents

    International Nuclear Information System (INIS)

    Tomlinson, E.T.

    1977-11-01

    A number of numerical experiments were performed to assess the validity of diffusion theory for calculating the reactivity state of various small core LMFBR disrupted geometries. The disrupted configurations correspond, in general, to various configurations predicted by SAS3A for transient undercooling (TUC) and transient overpower (TOP) accidents for homogeneous cores and to the ZPPR-7 configurations for heterogeneous core. In all TUC cases diffusion theory was shown to be inadequate for the calculation of reactivity changes during core disassembly

  7. Development of an atmospheric diffusion numerical model for a nuclear facility. Numerical calculation method incorporating building effects

    International Nuclear Information System (INIS)

    Sada, Koichi; Michioka, Takenobu; Ichikawa, Yoichi

    2002-01-01

    Because effluent gas is sometimes released from low positions, viz., near the ground surface and around buildings, the effects caused by buildings within the site area are not negligible for gas diffusion predictions. For these reasons, the effects caused by buildings for gas diffusion are considered under the terrain following calculation coordinate system in this report. Numerical calculation meshes on the ground surface are treated as the building with the adaptation of wall function techniques of turbulent quantities in the flow calculations using a turbulence closure model. The reflection conditions of released particles on building surfaces are taken into consideration in the diffusion calculation using the Lagrangian particle model. Obtained flow and diffusion calculation results are compared with those of wind tunnel experiments around the building. It was apparent that features observed in a wind tunnel, viz., the formation of cavity regions behind the building and the gas diffusion to the ground surface behind the building, are also obtained by numerical calculation. (author)

  8. The diffusion coefficient as a function of energy for usual moderators; Le coefficient de diffusion en fonction de l'energie des thermaliseurs usuels

    Energy Technology Data Exchange (ETDEWEB)

    Cadilhac, M; Livolant, M; Pillard, D; Soule, J -L [Commissariat a l' Energie Atomique, Centre d' Etudes Nucleaires de Saclay, 91 - Gif-sur-Yvette (France)

    1966-07-01

    After a review of the definition of the energy function to be taken for the diffusion coefficient used in calculations of reactor cells, in the elementary theory of diffusion, various possible approximations of this function are given. These approximations are shown to be accurate enough for practical uses. Methods for the direct calculations of these approximations for the currently used 'normal' models (methods avoiding the calculation of differential cross sections) are described; these methods are applied to several usual moderators at various temperatures according to different models. (authors) [French] On rappelle la definition de la fonction de l'energie que l'on doit prendre pour le coefficient de diffusion dans les calculs de cellule de reacteur en theorie elementaire de la diffusion. Puis on indique diverses approximations possibles de cette fonction. On montre que ces approximations ont en pratique une precision suffisante. Enfin on decrit des methodes de calcul direct de ces approximations pour les modeles 'normaux' couramment employes (methodes qui evitent d'avoir a calculer les sections efficaces differentielles), et on les applique a plusieurs thermaliseurs usuels a differentes temperatures (selon differents modeles). (auteurs)

  9. Meso-microstructural computational simulation of the hydrogen permeation test to calculate intergranular, grain boundary and effective diffusivities

    Energy Technology Data Exchange (ETDEWEB)

    Jothi, S., E-mail: s.jothi@swansea.ac.uk [College of Engineering, Swansea University, Singleton Park, Swansea SA2 8PP (United Kingdom); Winzer, N. [Fraunhofer Institute for Mechanics of Materials IWM, Wöhlerstraße 11, 79108 Freiburg (Germany); Croft, T.N.; Brown, S.G.R. [College of Engineering, Swansea University, Singleton Park, Swansea SA2 8PP (United Kingdom)

    2015-10-05

    Highlights: • Characterized polycrystalline nickel microstructure using EBSD analysis. • Development meso-microstructural model based on real microstructure. • Calculated effective diffusivity using experimental electrochemical permeation test. • Calculated intergranular diffusivity of hydrogen using computational FE simulation. • Validated the calculated computation simulation results with experimental results. - Abstract: Hydrogen induced intergranular embrittlement has been identified as a cause of failure of aerospace components such as combustion chambers made from electrodeposited polycrystalline nickel. Accurate computational analysis of this process requires knowledge of the differential in hydrogen transport in the intergranular and intragranular regions. The effective diffusion coefficient of hydrogen may be measured experimentally, though experimental measurement of the intergranular grain boundary diffusion coefficient of hydrogen requires significant effort. Therefore an approach to calculate the intergranular GB hydrogen diffusivity using finite element analysis was developed. The effective diffusivity of hydrogen in polycrystalline nickel was measured using electrochemical permeation tests. Data from electron backscatter diffraction measurements were used to construct microstructural representative volume elements including details of grain size and shape and volume fraction of grains and grain boundaries. A Python optimization code has been developed for the ABAQUS environment to calculate the unknown grain boundary diffusivity.

  10. The quasi-diffusive approximation in transport theory: Local solutions

    International Nuclear Information System (INIS)

    Celaschi, M.; Montagnini, B.

    1995-01-01

    The one velocity, plane geometry integral neutron transport equation is transformed into a system of two equations, one of them being the equation of continuity and the other a generalized Fick's law, in which the usual diffusion coefficient is replaced by a self-adjoint integral operator. As the kernel of this operator is very close to the Green function of a diffusion equation, an approximate inversion by means of a second order differential operator allows to transform these equations into a purely differential system which is shown to be equivalent, in the simplest case, to a diffusion-like equation. The method, the principles of which have been exposed in a previous paper, is here extended and applied to a variety of problems. If the inversion is properly performed, the quasi-diffusive solutions turn out to be quite accurate, even in the vicinity of the interface between different material regions, where elementary diffusion theory usually fails. 16 refs., 3 tabs

  11. Application of the evolution theory in modelling of innovation diffusion

    Directory of Open Access Journals (Sweden)

    Krstić Milan

    2016-01-01

    Full Text Available The theory of evolution has found numerous analogies and applications in other scientific disciplines apart from biology. In that sense, today the so-called 'memetic-evolution' has been widely accepted. Memes represent a complex adaptable system, where one 'meme' represents an evolutional cultural element, i.e. the smallest unit of information which can be identified and used in order to explain the evolution process. Among others, the field of innovations has proved itself to be a suitable area where the theory of evolution can also be successfully applied. In this work the authors have started from the assumption that it is also possible to apply the theory of evolution in the modelling of the process of innovation diffusion. Based on the conducted theoretical research, the authors conclude that the process of innovation diffusion in the interpretation of a 'meme' is actually the process of imitation of the 'meme' of innovation. Since during the process of their replication certain 'memes' show a bigger success compared to others, that eventually leads to their natural selection. For the survival of innovation 'memes', their manifestations are of key importance in the sense of their longevity, fruitfulness and faithful replicating. The results of the conducted research have categorically confirmed the assumption of the possibility of application of the evolution theory with the innovation diffusion with the help of innovation 'memes', which opens up the perspectives for some new researches on the subject.

  12. Burnup calculations using Monte Carlo method

    International Nuclear Information System (INIS)

    Ghosh, Biplab; Degweker, S.B.

    2009-01-01

    In the recent years, interest in burnup calculations using Monte Carlo methods has gained momentum. Previous burn up codes have used multigroup transport theory based calculations followed by diffusion theory based core calculations for the neutronic portion of codes. The transport theory methods invariably make approximations with regard to treatment of the energy and angle variables involved in scattering, besides approximations related to geometry simplification. Cell homogenisation to produce diffusion, theory parameters adds to these approximations. Moreover, while diffusion theory works for most reactors, it does not produce accurate results in systems that have strong gradients, strong absorbers or large voids. Also, diffusion theory codes are geometry limited (rectangular, hexagonal, cylindrical, and spherical coordinates). Monte Carlo methods are ideal to solve very heterogeneous reactors and/or lattices/assemblies in which considerable burnable poisons are used. The key feature of this approach is that Monte Carlo methods permit essentially 'exact' modeling of all geometrical detail, without resort to ene and spatial homogenization of neutron cross sections. Monte Carlo method would also be better for in Accelerator Driven Systems (ADS) which could have strong gradients due to the external source and a sub-critical assembly. To meet the demand for an accurate burnup code, we have developed a Monte Carlo burnup calculation code system in which Monte Carlo neutron transport code is coupled with a versatile code (McBurn) for calculating the buildup and decay of nuclides in nuclear materials. McBurn is developed from scratch by the authors. In this article we will discuss our effort in developing the continuous energy Monte Carlo burn-up code, McBurn. McBurn is intended for entire reactor core as well as for unit cells and assemblies. Generally, McBurn can do burnup of any geometrical system which can be handled by the underlying Monte Carlo transport code

  13. ALMA. Calculations of diffusion and radiation doses in connection with final storage of radioactive wastes

    International Nuclear Information System (INIS)

    Gelin, R.; Kjellbert, N.; Stenquist, C.

    1978-09-01

    Calculations of diffusion and radiation doses in connection with final storage of low-lavel and intermediate-level radioactive wastes. The results show that the doses obtained with realistic values of parameters used in the calculations are very low. However, substantially simplified assumption have been applied in the calculations. Thus more detailed models for the description of the diffusion process have to be developed. (E.R.)

  14. Tin-phthalocyanine adsorption and diffusion on Cu and Au (111) surfaces: A density functional theory study

    Science.gov (United States)

    Qin, Dan; Ge, Xu-Jin; Lü, Jing-Tao

    2018-05-01

    Through density functional theory based calculations, we study the adsorption and diffusion of tin phthalocyanine (SnPc) molecule on Au(111) and Cu(111) surfaces. SnPc has two conformers with Sn pointing to the vacuum (Sn-up) and substrate (Sn-down), respectively. The binding energies of the two conformers with different adsorption sites on the two surfaces, including top, bridge, fcc, hcp, are calculated and compared. It is found that the SnPc molecule binds stronger on Cu(111) surface, with binding energy about 1 eV larger than that on Au(111). Only the bridge and top adsorption sites are stable on Cu(111), while all the four adsorption sites are stable on Au(111), with small diffusion barriers between them. Moreover, the flipping barrier from Sn-up to Sn-down conformer is of the same magnitude on the two metal surfaces. These results are consistent with a recent experiment [Zhang, et al., Angew. Chem., 56, 11769 (2017)], which shows that conformation change from Sn-up to Sn-down on Cu(111) surface can be induced by a C60-functionalized STM tip, while similar change is difficult to realize on Au(111), due to smaller diffusion barrier on Au(111).

  15. Calculations in the Wheeler-Feynman absorber theory of radiation

    International Nuclear Information System (INIS)

    Balaji, K.S.

    1986-01-01

    One dimensional computer aided calculations were done to find the self consistent solutions for various absorber configurations in the context of the Wheeler-Feynman absorber theory, wherein every accelerating charge is assumed to produce a time symmetric combination of advanced and retarded fields. These calculations picked out the so called outerface solution for incomplete absorbers and showed that advanced as well as retarded signals interact with matter in the same manner as in the full retarded theory. Based on these calculations, the Partridge experiment and the Schmidt-Newman experiment were ruled out as tests of the absorber theory. An experiment designed to produce and detect advanced effects is proposed, based on more one-dimensional calculations

  16. Exact Markov chains versus diffusion theory for haploid random mating.

    Science.gov (United States)

    Tyvand, Peder A; Thorvaldsen, Steinar

    2010-05-01

    Exact discrete Markov chains are applied to the Wright-Fisher model and the Moran model of haploid random mating. Selection and mutations are neglected. At each discrete value of time t there is a given number n of diploid monoecious organisms. The evolution of the population distribution is given in diffusion variables, to compare the two models of random mating with their common diffusion limit. Only the Moran model converges uniformly to the diffusion limit near the boundary. The Wright-Fisher model allows the population size to change with the generations. Diffusion theory tends to under-predict the loss of genetic information when a population enters a bottleneck. 2010 Elsevier Inc. All rights reserved.

  17. Nested element method in multidimensional neutron diffusion calculations

    International Nuclear Information System (INIS)

    Altiparmakov, D.V.

    1983-01-01

    A new numerical method is developed that is particularly efficient in solving the multidimensional neutron diffusion equation in geometrically complex systems. The needs for a generally applicable and fast running computer code have stimulated the inroad of a nonclassical (R-function) numerical method into the nuclear field. By using the R-functions, the geometrical components of the diffusion problem are a priori analytically implemented into the approximate solution. The class of functions, to which the approximate solution belongs, is chosen as close to the exact solution class as practically acceptable from the time consumption point of view. That implies a drastic reduction of the number of degrees of freedom, compared to the other methods. Furthermore, the reduced number of degrees of freedom enables calculation of large multidimensional problems on small computers

  18. Expanding the calculation of activation volumes: Self-diffusion in liquid water

    Science.gov (United States)

    Piskulich, Zeke A.; Mesele, Oluwaseun O.; Thompson, Ward H.

    2018-04-01

    A general method for calculating the dependence of dynamical time scales on macroscopic thermodynamic variables from a single set of simulations is presented. The approach is applied to the pressure dependence of the self-diffusion coefficient of liquid water as a particularly useful illustration. It is shown how the activation volume associated with diffusion can be obtained directly from simulations at a single pressure, avoiding approximations that are typically invoked.

  19. Mothers "Google It Up:" Extending Communication Channel Behavior in Diffusion of Innovations Theory.

    Science.gov (United States)

    Sundstrom, Beth

    2016-01-01

    This study employed qualitative methods, conducting 44 in-depth interviews with biological mothers of newborns to understand women's perceptions and use of new media, mass media, and interpersonal communication channels in relation to health issues. Findings contribute to theoretical and practical understandings of the role of communication channels in diffusion of innovations theory. In particular, this study provides a foundation for the use of qualitative research to advance applications of diffusion of innovations theory. Results suggest that participants resisted mass media portrayals of women's health. When faced with a health question, participants uniformly started with the Internet to "Google it up." Findings suggest new media comprise a new communication channel with new rules, serving the functions of both personal and impersonal influence. In particular, pregnancy and the postpartum period emerged as a time when campaign planners can access women in new ways online. As a result, campaign planners could benefit from introducing new ideas online and capitalizing on the strength of weak ties favored in new media. Results expand the innovativeness/needs paradox in diffusion of innovations theory by elaborating on the role of new media to reach underserved populations. These findings provide an opportunity to better understand patient information seeking through the lens of diffusion of innovations theory.

  20. A call for Return to Rogers' Innovation Diffusion Theory ...

    African Journals Online (AJOL)

    On organizational characteristics, it is postulated that each of organizational readiness for change, culture, size and leader's change management style is positively related to the adoption of innovations. Gaps in the studies reviewed are highlighted. Keywords: Innovation Diffusion Theory; Everett Rogers; Adoption.

  1. Numerical methods for calculating thermal residual stresses and hydrogen diffusion

    International Nuclear Information System (INIS)

    Leblond, J.B.; Devaux, J.; Dubois, D.

    1983-01-01

    Thermal residual stresses and hydrogen concentrations are two major factors intervening in cracking phenomena. These parameters were numerically calculated by a computer programme (TITUS) using the FEM, during the deposition of a stainless clad on a low-alloy plate. The calculation was performed with a 2-dimensional option in four successive steps: thermal transient calculation, metallurgical transient calculation (determination of the metallurgical phase proportions), elastic-plastic transient (plain strain conditions), hydrogen diffusion transient. Temperature and phase dependence of hydrogen diffusion coefficient and solubility constant. The following results were obtained: thermal calculations are very consistent with experiments at higher temperatures (due to the introduction of fusion and solidification latent heats); the consistency is not as good (by 70 degrees) for lower temperatures (below 650 degrees C); this was attributed to the non-introduction of gamma-alpha transformation latent heat. The metallurgical phase calculation indicates that the heat affected zone is almost entirely transformed into bainite after cooling down (the martensite proportion does not exceed 5%). The elastic-plastic calculations indicate that the stresses in the heat affected zone are compressive or slightly tensile; on the other hand, higher tensile stresses develop on the boundary of the heat affected zone. The transformation plasticity has a definite influence on the final stress level. The return of hydrogen to the clad during the bainitic transformation is but an incomplete phenomenon and the hydrogen concentration in the heat affected zone after cooling down to room temperature is therefore sufficient to cause cold cracking (if no heat treatment is applied). Heat treatments are efficient in lowering the hydrogen concentration. These results enable us to draw preliminary conclusions on practical means to avoid cracking. (orig.)

  2. Eddy diffusion coefficients and their upper limits based on application of the similarity theory

    Directory of Open Access Journals (Sweden)

    M. N. Vlasov

    2015-07-01

    Full Text Available The equation for the diffusion velocity in the mesosphere and the lower thermosphere (MLT includes the terms for molecular and eddy diffusion. These terms are very similar. For the first time, we show that, by using the similarity theory, the same formula can be obtained for the eddy diffusion coefficient as the commonly used formula derived by Weinstock (1981. The latter was obtained by taking, as a basis, the integral function for diffusion derived by Taylor (1921 and the three-dimensional Kolmogorov kinetic energy spectrum. The exact identity of both formulas means that the eddy diffusion and heat transport coefficients used in the equations, both for diffusion and thermal conductivity, must meet a criterion that restricts the outer eddy scale to being much less than the scale height of the atmosphere. This requirement is the same as the requirement that the free path of molecules must be much smaller than the scale height of the atmosphere. A further result of this criterion is that the eddy diffusion coefficients Ked, inferred from measurements of energy dissipation rates, cannot exceed the maximum value of 3.2 × 106 cm2 s−1 for the maximum value of the energy dissipation rate of 2 W kg−1 measured in the mesosphere and the lower thermosphere (MLT. This means that eddy diffusion coefficients larger than the maximum value correspond to eddies with outer scales so large that it is impossible to use these coefficients in eddy diffusion and eddy heat transport equations. The application of this criterion to the different experimental data shows that some reported eddy diffusion coefficients do not meet this criterion. For example, the large values of these coefficients (1 × 107 cm2 s−1 estimated in the Turbulent Oxygen Mixing Experiment (TOMEX do not correspond to this criterion. The Ked values inferred at high latitudes by Lübken (1997 meet this criterion for summer and winter polar data, but the Ked values for summer at low latitudes

  3. Numerical calculations in quantum field theories

    International Nuclear Information System (INIS)

    Rebbi, C.

    1984-01-01

    Four lecture notes are included: (1) motivation for numerical calculations in Quantum Field Theory; (2) numerical simulation methods; (3) Monte Carlo studies of Quantum Chromo Dynamics; and (4) systems with fermions. 23 references

  4. Monte Carlo based diffusion coefficients for LMFBR analysis

    International Nuclear Information System (INIS)

    Van Rooijen, Willem F.G.; Takeda, Toshikazu; Hazama, Taira

    2010-01-01

    A method based on Monte Carlo calculations is developed to estimate the diffusion coefficient of unit cells. The method uses a geometrical model similar to that used in lattice theory, but does not use the assumption of a separable fundamental mode used in lattice theory. The method uses standard Monte Carlo flux and current tallies, and the continuous energy Monte Carlo code MVP was used without modifications. Four models are presented to derive the diffusion coefficient from tally results of flux and partial currents. In this paper the method is applied to the calculation of a plate cell of the fast-spectrum critical facility ZEBRA. Conventional calculations of the diffusion coefficient diverge in the presence of planar voids in the lattice, but our Monte Carlo method can treat this situation without any problem. The Monte Carlo method was used to investigate the influence of geometrical modeling as well as the directional dependence of the diffusion coefficient. The method can be used to estimate the diffusion coefficient of complicated unit cells, the limitation being the capabilities of the Monte Carlo code. The method will be used in the future to confirm results for the diffusion coefficient obtained of the Monte Carlo code. The method will be used in the future to confirm results for the diffusion coefficient obtained with deterministic codes. (author)

  5. Analysis of mass incident diffusion in Weibo based on self-organization theory

    Science.gov (United States)

    Pan, Jun; Shen, Huizhang

    2018-02-01

    This study introduces some theories and methods of self-organization system to the research of the diffusion mechanism of mass incidents in Weibo (Chinese Twitter). Based on the analysis on massive Weibo data from Songjiang battery factory incident happened in 2013 and Jiiangsu Qidong OJI PAPER incident happened in 2012, we find out that diffusion system of mass incident in Weibo satisfies Power Law, Zipf's Law, 1/f noise and Self-similarity. It means this system is the self-organization criticality system and dissemination bursts can be understood as one kind of Self-organization behavior. As the consequence, self-organized criticality (SOC) theory can be used to explain the evolution of mass incident diffusion and people may come up with the right strategy to control such kind of diffusion if they can handle the key ingredients of Self-organization well. Such a study is of practical importance which can offer opportunities for policy makers to have good management on these events.

  6. Field theory of absorbing phase transitions with a non-diffusive conserved field

    International Nuclear Information System (INIS)

    Pastor-Satorras, R.; Vespignani, A.

    2000-04-01

    We investigate the critical behavior of a reaction-diffusion system exhibiting a continuous absorbing-state phase transition. The reaction-diffusion system strictly conserves the total density of particles, represented as a non-diffusive conserved field, and allows an infinite number of absorbing configurations. Numerical results show that it belongs to a wide universality class that also includes stochastic sandpile models. We derive microscopically the field theory representing this universality class. (author)

  7. A self-consistent mean field theory for diffusion in alloys

    International Nuclear Information System (INIS)

    Nastar, M.; Barbe, V.

    2007-01-01

    Starting from a microscopic model of the atomic transport via vacancies and interstitials in alloys, a self-consistent mean field (SCMF) kinetic theory yields the phenomenological coefficients L ij . In this theory, kinetic correlations are accounted for through a set of effective interactions within a non-equilibrium distribution function of the system. The introduction of a master equation describing the evolution with time of the distribution function and its moments leads to general self-consistent kinetic equations. The L ij of a face centered cubic alloy are calculated using the kinetic equations of Nastar (M. Nastar, Philos. Mag., 2005, 85, 3767, ref. 1) derived from a microscopic broken bond model of the vacancy jump frequency. A first approximation leads to an analytical expression of the L ij and a second approximation to a better agreement with the Monte Carlo simulations. A change of sign of the L ij is studied as a function of the microscopic parameters of the jump frequency. The L ij of a cubic centered alloy obtained for the complex diffusion mechanism of the dumbbell configuration of the interstitial are used to study the effect of an on-site rotation of the dumbbell on the transport. (authors)

  8. Calculation of the power factor using the neutron diffusion hybrid equation

    International Nuclear Information System (INIS)

    Costa da Silva, Adilson; Carvalho da Silva, Fernando; Senra Martinez, Aquilino

    2013-01-01

    Highlights: ► A neutron diffusion hybrid equation with an external neutron source was used. ► Nodal expansion method to obtain the neutron flux was used. ► Nuclear power factors in each fuel element in the reactor core were calculated. ► The results obtained were very accurate. -- Abstract: In this paper, we used a neutron diffusion hybrid equation with an external neutron source to calculate nuclear power factors in each fuel element in the reactor core. We used the nodal expansion method to obtain the neutron flux for a given control rods bank position. The results were compared with results obtained for eigenvalue problem near criticality condition and fixed source problem during the start-up of the reactor, where external neutron sources are extremely important for the stabilization of external neutron detectors.

  9. Diffusion theory and knowledge dissemination, utilization, and integration in public health.

    Science.gov (United States)

    Green, Lawrence W; Ottoson, Judith M; García, César; Hiatt, Robert A

    2009-01-01

    Legislators and their scientific beneficiaries express growing concerns that the fruits of their investment in health research are not reaching the public, policy makers, and practitioners with evidence-based practices. Practitioners and the public lament the lack of relevance and fit of evidence that reaches them and barriers to their implementation of it. Much has been written about this gap in medicine, much less in public health. We review the concepts that have guided or misguided public health in their attempts to bridge science and practice through dissemination and implementation. Beginning with diffusion theory, which inspired much of public health's work on dissemination, we compare diffusion, dissemination, and implementation with related notions that have served other fields in bridging science and practice. Finally, we suggest ways to blend diffusion with other theory and evidence in guiding a more decentralized approach to dissemination and implementation in public health, including changes in the ways we produce the science itself.

  10. Determination of Krypton Diffusion Coefficients in Uranium Dioxide Using Atomic Scale Calculations.

    Science.gov (United States)

    Vathonne, Emerson; Andersson, David A; Freyss, Michel; Perriot, Romain; Cooper, Michael W D; Stanek, Christopher R; Bertolus, Marjorie

    2017-01-03

    We present a study of the diffusion of krypton in UO 2 using atomic scale calculations combined with diffusion models adapted to the system studied. The migration barriers of the elementary mechanisms for interstitial or vacancy assisted migration are calculated in the DFT+U framework using the nudged elastic band method. The attempt frequencies are obtained from the phonon modes of the defect at the initial and saddle points using empirical potential methods. The diffusion coefficients of Kr in UO 2 are then calculated by combining this data with diffusion models accounting for the concentration of vacancies and the interaction of vacancies with Kr atoms. We determined the preferred mechanism for Kr migration and the corresponding diffusion coefficient as a function of the oxygen chemical potential μ O or nonstoichiometry. For very hypostoichiometric (or U-rich) conditions, the most favorable mechanism is interstitial migration. For hypostoichiometric UO 2 , migration is assisted by the bound Schottky defect and the charged uranium vacancy, V U 4- . Around stoichiometry, migration assisted by the charged uranium-oxygen divacancy (V UO 2- ) and V U 4- is the favored mechanism. Finally, for hyperstoichiometric or O-rich conditions, the migration assisted by two V U 4- dominates. Kr migration is enhanced at higher μ O , and in this regime, the activation energy will be between 4.09 and 0.73 eV depending on nonstoichiometry. The experimental values available are in the latter interval. Since it is very probable that these values were obtained for at least slightly hyperstoichiometric samples, our activation energies are consistent with the experimental data, even if further experiments with precisely controlled stoichiometry are needed to confirm these results. The mechanisms and trends with nonstoichiometry established for Kr are similar to those found in previous studies of Xe.

  11. Diffusion of N adatoms on the Fe(100) surface

    DEFF Research Database (Denmark)

    Pedersen, M. Ø.; Österlund, L.; Mortensen, Jens Jørgen

    2000-01-01

    The diffusion of individual N adatoms on Fe(100) has been studied using scanning tunneling microscopy and ab initio density functional theory (DFT) calculations. The measured diffusion barrier for isolated N adatoms is E-d = (0.92 +/- 0.04) eV, with a prefactor of nu(0) = 4.3 x 10(12) s(-1), which...... is in quantitative agreement with the DFT calculations. Thr; diffusion is strongly coupled to lattice distortions. and. as a consequence, the presence of other N adatoms introduces an anisotropy in the diffusion. Based on experimentally determined values of the diffusion barriers and adsorbate......-adsorbate: interactions, the potential energy surface experienced by a N adatom is determined....

  12. Calculation of force and time of contact formation at diffusion metal joining

    Energy Technology Data Exchange (ETDEWEB)

    Sukhanov, V E [Tsentral' nyj Nauchno-Issledovatel' skij Inst. Chernoj Metallurgii, Moscow (USSR); Grushevskij, A V [Moskovskij Stankoinstrumental' nyj Inst., Moscow (USSR); Surovtsev, A P

    1989-03-01

    An analytical model of contact for mation at diffusion joining is suggested. It is based on the introduction of a rough surface with roughnesses in the form of absolutely rigid spherical segnunts into a smooth laminar body. Mathematical expressions, permitting to calculate maximum welding force (pressure) providing close contact of the surfaces welded and time for contact formation between rough surfaces joined, are obtained. Divergence of calculational and experimental data does not exceed 20%. It is confirmed that the most intensive formation of joining occurs in the initial period of welding -the stage of formation of a physical contact, when deformation processes proceed in tensively. Finite formation of a strength joint occurs at the stage of diffusion interaction.

  13. Photoionization cross sections and Auger rates calculated by many-body perturbation theory

    International Nuclear Information System (INIS)

    Kelly, H.P.

    1976-01-01

    Methods for applying the many body perturbation theory to atomic calculations are discussed with particular emphasis on calculation of photoionization cross sections and Auger rates. Topics covered include: Rayleigh--Schroedinger theory; many body perturbation theory; calculations of photoionization cross sections; and Auger rates

  14. Analytical solution to the hybrid diffusion-transport equation

    International Nuclear Information System (INIS)

    Nanneh, M.M.; Williams, M.M.R.

    1986-01-01

    A special integral equation was derived in previous work using a hybrid diffusion-transport theory method for calculating the flux distribution in slab lattices. In this paper an analytical solution of this equation has been carried out on a finite reactor lattice. The analytical results of disadvantage factors are shown to be accurate in comparison with the numerical results and accurate transport theory calculations. (author)

  15. Atomic diffusion theory challenging the Cahn-Hilliard method

    International Nuclear Information System (INIS)

    Nastar, M.

    2014-01-01

    Our development of the self-consistent mean-field (SCMF) kinetic theory for nonuniform alloys leads to the statement that kinetic correlations induced by the vacancy diffusion mechanism have a dramatic effect on nano-scale diffusion phenomena, leading to nonlinear features of the interdiffusion coefficients. Lattice rate equations of alloys including nonuniform gradients of chemical potential are derived within the Bragg-Williams statistical approximation and the third shell kinetic approximation of the SCMF theory. General driving forces including deviations of the free energy from a local equilibrium thermodynamic formulation are introduced. These deviations are related to the variation of vacancy motion due to the spatial variation of the alloy composition. During the characteristic time of atomic diffusion, multiple exchanges of the vacancy with the same atoms may happen, inducing atomic kinetic correlations that depend as well on the spatial variation of the alloy composition. As long as the diffusion driving forces are uniform, the rate equations are shown to obey in this form the Onsager formalism of thermodynamics of irreversible processes (TIP) and the TIP-based Cahn-Hilliard diffusion equation. If now the chemical potential gradients are not uniform, the continuous limit of the present SCMF kinetic equations does not coincide with the Cahn-Hilliard (CH) equation. In particular, the composition gradient and higher derivative terms depending on kinetic parameters add to the CH thermodynamic-based composition gradient term. Indeed, a diffusion equation written as a mobility multiplied by a thermodynamic formulation of the driving forces is shown to be inadequate. In the reciprocal space, the thermodynamic driving force has to be multiplied by a nonlinear function of the wave vector accounting for the variation of kinetic correlations with composition inhomogeneities. Analytical expressions of the effective interdiffusion coefficient are given for two limit

  16. Platoon Dispersion Analysis Based on Diffusion Theory

    Directory of Open Access Journals (Sweden)

    Badhrudeen Mohamed

    2017-01-01

    Full Text Available Urbanization and gro wing demand for travel, causes the traffic system to work ineffectively in most urban areas leadin g to traffic congestion. Many approaches have been adopted to address this problem, one among them being the signal co-ordination. This can be achieved if the platoon of vehicles that gets discharged at one signal gets green at consecutive signals with minimal delay. However, platoons tend to get dispersed as they travel and this dispersion phenomenon should be taken into account for effective signal coordination. Reported studies in this area are from the homogeneous and lane disciplined traffic conditions. This paper analyse the platoon dispersion characteristics under heterogeneous and lane-less traffic conditions. Out of the various modeling techniques reported, the approach based on diffusion theory is used in this study. The diffusion theory based models so far assumed thedata to follow normal distribution. However, in the present study, the data was found to follow lognormal distribution and hence the implementation was carried out using lognormal distribution. The parameters of lognormal distribution were calibrated for the study condition. For comparison purpose, normal distribution was also calibrated and the results were evaluated. It was foun d that model with log normal distribution performed better in all cases than the o ne with normal distribution.

  17. Research on GPU-accelerated algorithm in 3D finite difference neutron diffusion calculation method

    International Nuclear Information System (INIS)

    Xu Qi; Yu Ganglin; Wang Kan; Sun Jialong

    2014-01-01

    In this paper, the adaptability of the neutron diffusion numerical algorithm on GPUs was studied, and a GPU-accelerated multi-group 3D neutron diffusion code based on finite difference method was developed. The IAEA 3D PWR benchmark problem was calculated in the numerical test. The results demonstrate both high efficiency and adequate accuracy of the GPU implementation for neutron diffusion equation. (authors)

  18. DIFMIG - A computer program for calculation of diffusive migration through multi-barrier systems

    International Nuclear Information System (INIS)

    Bo, P.; Carlsen, L.

    1981-11-01

    The FORTRAN IV program DIFMIG calculates one-dimensionally (i.e. column) the diffusive migration of single substances through arbitrary multibarrier systems. Time dependent changes in concentration other than dispersion/diffusion (e.g. slow dissolution of a compound from a repository, radioactive decay, and/or build up of daughter products), and possible time dependent variations in the effective dispersion into account. The diffusion equation is solved by a finite difference implicite method, the resulting trigonal matrix equation being solved by standard methods. (author)

  19. Theory of the diffusion coefficient of neutrons in a lattice containing cavities; Theorie du coefficient de diffusion des neutrons dans un reseau comportant des cavites

    Energy Technology Data Exchange (ETDEWEB)

    Benoist, P [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1964-01-15

    vitesse, et on met en evidence de nouveaux termes, dont l'existence entraine que la representation de l'aire de diffusion par le carre moyen de la distance en ligne droite de la source a l'absorption est inexacte dans un reseau. Ces termes sont toutefois d'un ordre de grandeur assez faible pour pouvoir etre traites comme une correction. L'expression generale fait d'autre part apparaitre pour le coefficient radial la serie des termes de correlation angulaire qui s'est revelee tres lentement conrergente pour de grands canaux ; le calcul terme a terme, entrepris dans le premier travail, a alors ete abandonne au profit d'une formulation globale, qui fait apparaitre une ressemblance avec le probleme du facteur d'utilisation thermique. L'emploi d'une methode integrale analogue a celle employee dans le calcul de ce facteur permet d'etablir de nouvelles formules pratiques simples, ne taisant intervenir qu'un petit nombre de fonctions de base. La precision de ces formules est tres bonne, comme le montrent les resultats d'une methode variationnelle etudiee a titre de reference. Divers effets correctifs sont ensuite envisages. On donne etalement des expressions permettant le traitement exact de grappes de barres. Une comparaison de La theorie et de divers resultats experimentaux est presentee, et on propose une nouvelle methode de mesure du coefficient radial. (auteur)

  20. Lattice calculations in gauge theory

    International Nuclear Information System (INIS)

    Rebbi, C.

    1985-01-01

    The lattice formulation of quantum gauge theories is discussed as a viable technique for quantitative studies of nonperturbative effects in QCD. Evidence is presented to ascertain that whole classes of lattice actions produce a universal continuum limit. Discrepancies between numerical results from Monto Carlo simulations for the pure gauge system and for the system with gauge and quark fields are discussed. Numerical calculations for QCD require very substantial computational resources. The use of powerful vector processors of special purpose machines, in extending the scope and magnitude or the calculations is considered, and one may reasonably expect that in the near future good quantitative predictions will be obtained for QCD

  1. Theory of Moessbauer line broadening due to diffusion

    International Nuclear Information System (INIS)

    Schroeder, K.; Wolf, D.; Dederichs, P.H.

    1981-12-01

    We have calculated the line broadening of the Moessbauer line due to diffusion of Moessbauer atoms via single vacanices. We take into account the perturbation of vacancy jumps in the neighbourhood of an impurity Moessbauer atom (e.g. Fe in Al) using the 5-frequency model. The anisotropy of the line width is given by the Fourier transform of the final distribution of a Moessbauer atom after an encounter with a vacancy. This distribution is calculated by Monte Carlo computer simulation. 3 figures, 1 tables

  2. Benchmark density functional theory calculations for nanoscale conductance

    DEFF Research Database (Denmark)

    Strange, Mikkel; Bækgaard, Iben Sig Buur; Thygesen, Kristian Sommer

    2008-01-01

    We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory methods, namely an ultrasoft pseudopotential plane-wave code...

  3. On the Emergence and Diffusion of Technological Capabilities and the Theory of the MNC

    DEFF Research Database (Denmark)

    Blomkvist, Katarina; Kappen, Philip; Zander, Ivo

    2015-01-01

    This paper intersects extant theories of the MNC with empirically observed patterns in the intra-company emergence and diffusion of technological capabilities. It draws upon a database containing the complete patenting history of 24 Swedish multinationals over the 1890-2008 period, which allows...... as distinctive and differentiated diffusion patterns across headquarters, greenfield subsidiaries, and acquired units in the MNC group. We conclude that a theory of the MNC should recognize the shift towards more equal conditions for the generation of new technology within the multinational organization......, but that within this overall development some conspicuous inequalities in intra-company capability dif-fusion remain to be accounted for....

  4. Calculation of hydrogen diffusion toward a crack in a stressed solid

    International Nuclear Information System (INIS)

    1976-10-01

    A set of eigensolutions is derived for use in expanding the steady-state concentration of hydrogen diffusing through a region bounded by two cylinders centred on an infinite crack in a stressed solid. Comparison is made with some experimental values of the hydrogen-induced crack-propagation velocity within the framework of the theory of Dutton and Puls. (author)

  5. Numerical Test of Analytical Theories for Perpendicular Diffusion in Small Kubo Number Turbulence

    Energy Technology Data Exchange (ETDEWEB)

    Heusen, M.; Shalchi, A., E-mail: husseinm@myumanitoba.ca, E-mail: andreasm4@yahoo.com [Department of Physics and Astronomy, University of Manitoba, Winnipeg, MB R3T 2N2 (Canada)

    2017-04-20

    In the literature, one can find various analytical theories for perpendicular diffusion of energetic particles interacting with magnetic turbulence. Besides quasi-linear theory, there are different versions of the nonlinear guiding center (NLGC) theory and the unified nonlinear transport (UNLT) theory. For turbulence with high Kubo numbers, such as two-dimensional turbulence or noisy reduced magnetohydrodynamic turbulence, the aforementioned nonlinear theories provide similar results. For slab and small Kubo number turbulence, however, this is not the case. In the current paper, we compare different linear and nonlinear theories with each other and test-particle simulations for a noisy slab model corresponding to small Kubo number turbulence. We show that UNLT theory agrees very well with all performed test-particle simulations. In the limit of long parallel mean free paths, the perpendicular mean free path approaches asymptotically the quasi-linear limit as predicted by the UNLT theory. For short parallel mean free paths we find a Rechester and Rosenbluth type of scaling as predicted by UNLT theory as well. The original NLGC theory disagrees with all performed simulations regardless what the parallel mean free path is. The random ballistic interpretation of the NLGC theory agrees much better with the simulations, but compared to UNLT theory the agreement is inferior. We conclude that for this type of small Kubo number turbulence, only the latter theory allows for an accurate description of perpendicular diffusion.

  6. Numerical Test of Analytical Theories for Perpendicular Diffusion in Small Kubo Number Turbulence

    International Nuclear Information System (INIS)

    Heusen, M.; Shalchi, A.

    2017-01-01

    In the literature, one can find various analytical theories for perpendicular diffusion of energetic particles interacting with magnetic turbulence. Besides quasi-linear theory, there are different versions of the nonlinear guiding center (NLGC) theory and the unified nonlinear transport (UNLT) theory. For turbulence with high Kubo numbers, such as two-dimensional turbulence or noisy reduced magnetohydrodynamic turbulence, the aforementioned nonlinear theories provide similar results. For slab and small Kubo number turbulence, however, this is not the case. In the current paper, we compare different linear and nonlinear theories with each other and test-particle simulations for a noisy slab model corresponding to small Kubo number turbulence. We show that UNLT theory agrees very well with all performed test-particle simulations. In the limit of long parallel mean free paths, the perpendicular mean free path approaches asymptotically the quasi-linear limit as predicted by the UNLT theory. For short parallel mean free paths we find a Rechester and Rosenbluth type of scaling as predicted by UNLT theory as well. The original NLGC theory disagrees with all performed simulations regardless what the parallel mean free path is. The random ballistic interpretation of the NLGC theory agrees much better with the simulations, but compared to UNLT theory the agreement is inferior. We conclude that for this type of small Kubo number turbulence, only the latter theory allows for an accurate description of perpendicular diffusion.

  7. A diffusivity model for predicting VOC diffusion in porous building materials based on fractal theory.

    Science.gov (United States)

    Liu, Yanfeng; Zhou, Xiaojun; Wang, Dengjia; Song, Cong; Liu, Jiaping

    2015-12-15

    Most building materials are porous media, and the internal diffusion coefficients of such materials have an important influences on the emission characteristics of volatile organic compounds (VOCs). The pore structure of porous building materials has a significant impact on the diffusion coefficient. However, the complex structural characteristics bring great difficulties to the model development. The existing prediction models of the diffusion coefficient are flawed and need to be improved. Using scanning electron microscope (SEM) observations and mercury intrusion porosimetry (MIP) tests of typical porous building materials, this study developed a new diffusivity model: the multistage series-connection fractal capillary-bundle (MSFC) model. The model considers the variable-diameter capillaries formed by macropores connected in series as the main mass transfer paths, and the diameter distribution of the capillary bundles obeys a fractal power law in the cross section. In addition, the tortuosity of the macrocapillary segments with different diameters is obtained by the fractal theory. Mesopores serve as the connections between the macrocapillary segments rather than as the main mass transfer paths. The theoretical results obtained using the MSFC model yielded a highly accurate prediction of the diffusion coefficients and were in a good agreement with the VOC concentration measurements in the environmental test chamber. Copyright © 2015 Elsevier B.V. All rights reserved.

  8. Density functional theory study of the mechanism of Li diffusion in rutile RuO2

    International Nuclear Information System (INIS)

    Jung, Jongboo; Cho, Maenghyo; Zhou, Min

    2014-01-01

    First-principle calculations are carried out to study the diffusion of Li ions in rutile structure RuO 2 , a material for positive electrodes in rechargeable Li ion batteries. The calculations focus on migration pathways and energy barriers for diffusion in Li-poor and Li-rich phases using the Nudged Elastic Band Method. Diffusion coefficients estimated based on calculated energy barriers are in good agreement with experimental values reported in the literature. The results confirm the anisotropic nature of diffusion of Li ions in one-dimensional c channels along the [001] crystalline direction of rutile RuO 2 and show that Li diffusion in the Li-poor phase is faster than in the Li-rich phase. The findings of fast Li diffusion and feasible Li insertion at low temperatures in the host rutile RuO 2 suggest this material is a good ionic conductor for Li transport. The finding also suggests possible means for enhancing the performance of RuO 2 -based electrode materials

  9. Defects and diffusion, theory and simulation an annual retrospective I

    CERN Document Server

    Fisher, David J

    2009-01-01

    This first volume, in a new series covering entirely general results in the fields of defects and diffusion, includes abstracts of papers which appeared between the beginning of 2008 and the end of October 2009 (journal availability permitting).This new series replaces the 'general' section which was previously part of each issue of the Metals, Ceramics and Semiconductor retrospective series. As well as 356 abstracts, the volume includes original papers on all of the usual material groups: ""Predicting Diffusion Coefficients from First Principles via Eyring's Reaction Rate Theory"" (Mantina, C

  10. Theory of the Thermal Diffusion of Microgel Particles in Highly Compressed Suspensions

    Science.gov (United States)

    Sokoloff, Jeffrey; Maloney, Craig; Ciamarra, Massimo; Bi, Dapeng

    One amazing property of microgel colloids is the ability of the particles to thermally diffuse, even when they are compressed to a volume well below their swollen state volume, despite the fact that they are surrounded by and pressed against other particles. A glass transition is expected to occur when the colloid is sufficiently compressed for diffusion to cease. It is proposed that the diffusion is due to the ability of the highly compressed particles to change shape with little cost in free energy. It will be shown that most of the free energy required to compress microgel particles is due to osmotic pressure resulting from either counterions or monomers inside of the gel, which depends on the particle's volume. There is still, however, a cost in free energy due to polymer elasticity when particles undergo the distortions necessary for them to move around each other as they diffuse through the compressed colloid, even if it occurs at constant volume. Using a scaling theory based on simple models for the linking of polymers belonging to the microgel particles, we examine the conditions under which the cost in free energy needed for a particle to diffuse is smaller than or comparable to thermal energy, which is a necessary condition for particle diffusion. Based on our scaling theory, we predict that thermally activated diffusion should be possible when the mean number of links along the axis along which a distortion occurs is much larger than N 1 / 5, where Nis the mean number of monomers in a polymer chain connecting two links in the gel.

  11. Neutron diffusion: connection with the theory of browniam motion

    International Nuclear Information System (INIS)

    Dellagi, Mohamed

    1977-01-01

    The displacement of the neutron projection on an axis Ox and its density of probability are introduced instead of describing the diffusion theory with neutron density, as is usual. If the point source O is isotropic and neutron monoenergetic, the brownian particle described by Langevin's equation and neutron have the same time correlation of velocity [fr

  12. SCALE Sensitivity Calculations Using Contributon Theory

    International Nuclear Information System (INIS)

    Rearden, Bradley T.; Perfetti, Chris; Williams, Mark L.; Petrie, Lester M. Jr.

    2010-01-01

    The SCALE TSUNAMI-3D sensitivity and uncertainty analysis sequence computes the sensitivity of k-eff to each constituent multigroup cross section using adjoint techniques with the KENO Monte Carlo codes. A new technique to simultaneously obtain the product of the forward and adjoint angular flux moments within a single Monte Carlo calculation has been developed and implemented in the SCALE TSUNAMI-3D analysis sequence. A new concept in Monte Carlo theory has been developed for this work, an eigenvalue contributon estimator, which is an extension of previously developed fixed-source contributon estimators. A contributon is a particle for which the forward solution is accumulated, and its importance to the response, which is equivalent to the adjoint solution, is simultaneously accumulated. Thus, the contributon is a particle coupled with its contribution to the response, in this case k-eff. As implemented in SCALE, the contributon provides the importance of a particle exiting at any energy or direction for each location, energy and direction at which the forward flux solution is sampled. Although currently implemented for eigenvalue calculations in multigroup mode in KENO, this technique is directly applicable to continuous-energy calculations for many other responses such as fixed-source sensitivity analysis and quantification of reactor kinetics parameters. This paper provides the physical bases of eigenvalue contributon theory, provides details of implementation into TSUNAMI-3D, and provides results of sample calculations.

  13. Status of glueball mass calculations in lattice gauge theory

    International Nuclear Information System (INIS)

    Kronfeld, A.S.

    1989-11-01

    The status of glueball spectrum calculations in lattice gauge theory is briefly reviewed, with focus on the comparison between Monte Carlo simulations and small-volume analytical calculations in SU(3). The agreement gives confidence that the large-volume Monte Carlo results are accurate, at least in the context of the pure gauge theory. An overview of some of the technical questions, which is aimed at non-experts, serves as an introduction. 19 refs., 1 fig

  14. Diffusion of tin in germanium: A GGA+U approach

    KAUST Repository

    Tahini, H. A.; Chroneos, Alexander; Grimes, R. W.; Schwingenschlö gl, Udo

    2011-01-01

    Density functional theory calculations are used to investigate the formation and diffusion of tin-vacancy pairs (SnV) in germanium(Ge). Depending upon the Fermi energy, SnV pairs can form in neutral, singly negative, or doubly negative charged states. The activation energies of diffusion, also as function of the Fermi energy, are calculated to lie between 2.48-3.65 eV, in agreement with and providing an interpretation of available experimental work.

  15. Diffusion of tin in germanium: A GGA+U approach

    KAUST Repository

    Tahini, H. A.

    2011-10-18

    Density functional theory calculations are used to investigate the formation and diffusion of tin-vacancy pairs (SnV) in germanium(Ge). Depending upon the Fermi energy, SnV pairs can form in neutral, singly negative, or doubly negative charged states. The activation energies of diffusion, also as function of the Fermi energy, are calculated to lie between 2.48-3.65 eV, in agreement with and providing an interpretation of available experimental work.

  16. An assessment of methods of calculating sodium voiding reactivity in plutonium fuelled fast reactors

    International Nuclear Information System (INIS)

    Butland, A.T.D.; Simmons, W.N.; Stevenson, J.M.

    1979-01-01

    After a survey of the requirements an assessment of the accuracy of calculations of the sodium void effect using UK methods and data is made on the basis of the following work. First, the analysis of small and large sodium voids in the MOZART and Zebra 13 small (300 MW(E)) fast reactor mock-ups and the BIZET large fast reactor mock-ups, all of conventional design. The analysis was carried out using the UK FGL5 fine group nuclear data library, the MURAL cell code, whole reactor diffusion theory calculations of the neutron flux and perturbation theory methods. Exact perturbation theory was used in many cases, otherwise first order perturbation theory calculations were adjusted to give results equivalent to exact perturbation theory. Second, theoretical studies of some effects, including, the effects of extrapolating to fuel operating temperatures, fuel cycle and burn-up effects, and the heterogeneity effects of large fuelled subassemblies in pin geometry. Third, theoretical studies of approximations in the calculational methods including, the importance in the whole reactor calculation of the energy group structure and the spatial mesh, the importance of reactor material boundaries in the calculation of resonance shielding effects, and the use of neutron fluxes calculated using neutron diffusion theory rather than transport theory. (U.K.)

  17. Literature survey of matrix diffusion theory and of experiments and data including natural analogues

    International Nuclear Information System (INIS)

    Ohlsson, Yvonne; Neretnieks, I.

    1995-08-01

    Diffusion theory in general and matrix diffusion in particular has been outlined, and experimental work has been reviewed. Literature diffusion data has been systematized in the form of tables and data has been compared and discussed. Strong indications of surface diffusion and anion exclusion have been found, and natural analogue studies and in-situ experiments suggest pore connectivity in the scale of meters. Matrix diffusion, however, mostly seem to be confined to zones of higher porosity extending only a few centimeters into the rock. Surface coating material do not seem to hinder sorption or diffusion into the rock. 54 refs, 18 tabs

  18. A coupled deformation-diffusion theory for fluid-saturated porous solids

    Science.gov (United States)

    Henann, David; Kamrin, Ken; Anand, Lallit

    2012-02-01

    Fluid-saturated porous materials are important in several familiar applications, such as the response of soils in geomechanics, food processing, pharmaceuticals, and the biomechanics of living bone tissue. An appropriate constitutive theory describing the coupling of the mechanical behavior of the porous solid with the transport of the fluid is a crucial ingredient towards understanding the material behavior in these varied applications. In this work, we formulate and numerically implement in a finite-element framework a large-deformation theory for coupled deformation-diffusion in isotropic, fluid-saturated porous solids. The theory synthesizes the classical Biot theory of linear poroelasticity and the more-recent Coussy theory of poroplasticity in a large deformation framework. In this talk, we highlight several salient features of our theory and discuss representative examples of the application of our numerical simulation capability to problems of consolidation as well as deformation localization in granular materials.

  19. The one-dimensional normalised generalised equivalence theory (NGET) for generating equivalent diffusion theory group constants for PWR reflector regions

    International Nuclear Information System (INIS)

    Mueller, E.Z.

    1991-01-01

    An equivalent diffusion theory PWR reflector model is presented, which has as its basis Smith's generalisation of Koebke's Equivalent Theory. This method is an adaptation, in one-dimensional slab geometry, of the Generalised Equivalence Theory (GET). Since the method involves the renormalisation of the GET discontinuity factors at nodal interfaces, it is called the Normalised Generalised Equivalence Theory (NGET) method. The advantages of the NGET method for modelling the ex-core nodes of a PWR are summarized. 23 refs

  20. Discovery of the Linear Region of Near Infrared Diffuse Reflectance Spectra Using the Kubelka-Munk Theory

    Directory of Open Access Journals (Sweden)

    Shengyun Dai

    2018-05-01

    Full Text Available Particle size is of great importance for the quantitative model of the NIR diffuse reflectance. In this paper, the effect of sample particle size on the measurement of harpagoside in Radix Scrophulariae powder by near infrared diffuse (NIR reflectance spectroscopy was explored. High-performance liquid chromatography (HPLC was employed as a reference method to construct the quantitative particle size model. Several spectral preprocessing methods were compared, and particle size models obtained by different preprocessing methods for establishing the partial least-squares (PLS models of harpagoside. Data showed that the particle size distribution of 125–150 μm for Radix Scrophulariae exhibited the best prediction ability with Rpre2 = 0.9513, RMSEP = 0.1029 mg·g−1, and RPD = 4.78. For the hybrid granularity calibration model, the particle size distribution of 90–180 μm exhibited the best prediction ability with Rpre2 = 0.8919, RMSEP = 0.1632 mg·g−1, and RPD = 3.09. Furthermore, the Kubelka-Munk theory was used to relate the absorption coefficient k (concentration-dependent and scatter coefficient s (particle size-dependent. The scatter coefficient s was calculated based on the Kubelka-Munk theory to study the changes of s after being mathematically preprocessed. A linear relationship was observed between k/s and absorption A within a certain range and the value for k/s was >4. According to this relationship, the model was more accurately constructed with the particle size distribution of 90–180 μm when s was kept constant or in a small linear region. This region provided a good reference for the linear modeling of diffuse reflectance spectroscopy. To establish a diffuse reflectance NIR model, further accurate assessment should be obtained in advance for a precise linear model.

  1. Theory of the diffusion coefficient of neutrons in a lattice containing cavities; Theorie du coefficient de diffusion des neutrons dans un reseau comportant des cavites

    Energy Technology Data Exchange (ETDEWEB)

    Benoist, P. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1964-01-15

    vitesse, et on met en evidence de nouveaux termes, dont l'existence entraine que la representation de l'aire de diffusion par le carre moyen de la distance en ligne droite de la source a l'absorption est inexacte dans un reseau. Ces termes sont toutefois d'un ordre de grandeur assez faible pour pouvoir etre traites comme une correction. L'expression generale fait d'autre part apparaitre pour le coefficient radial la serie des termes de correlation angulaire qui s'est revelee tres lentement conrergente pour de grands canaux ; le calcul terme a terme, entrepris dans le premier travail, a alors ete abandonne au profit d'une formulation globale, qui fait apparaitre une ressemblance avec le probleme du facteur d'utilisation thermique. L'emploi d'une methode integrale analogue a celle employee dans le calcul de ce facteur permet d'etablir de nouvelles formules pratiques simples, ne taisant intervenir qu'un petit nombre de fonctions de base. La precision de ces formules est tres bonne, comme le montrent les resultats d'une methode variationnelle etudiee a titre de reference. Divers effets correctifs sont ensuite envisages. On donne etalement des expressions permettant le traitement exact de grappes de barres. Une comparaison de La theorie et de divers resultats experimentaux est presentee, et on propose une nouvelle methode de mesure du coefficient radial. (auteur)

  2. On the theory of helium diffusion in stellar outer layers

    International Nuclear Information System (INIS)

    Ponce D, S.; Verga, A.D.

    1986-01-01

    We discuss the approximations usually made in the different approaches to diffusion in stellar outer layers. We analyze the hypotheses of binary diffusion and diffusion over a non altered background both analytically and numerically. Numerical calculations are applied to central stars of planetary nebulae in which a depletion of helium is observed. We find that in this case helium diffusion may be considered as a binary process but cannot be decoupled from the structure computation. We present an alternative method for studying diffusion and apply it to the central stars. We thus solve a stationary hydrodynamic model for a completely ionized H-He plasma, which takes into account consistently the behavior of all the species. We find equilibrium abundance distributions very different from those obtained according to the trace element approaches while helium and electron densities increase with depth in the atmosphere, protons tend to decrease. However, preliminary studies of the stability show that these are not the actual distributions. (author)

  3. Moisture diffusivity in structure of random fractal fiber bed

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Fanglong, E-mail: zhufanglong_168@163.com [College of Textile, Zhongyuan University of Technology, Zhengzhou City (China); The Chinese People' s Armed Police Forces Academy, Langfan City (China); Zhou, Yu; Feng, Qianqian [College of Textile, Zhongyuan University of Technology, Zhengzhou City (China); Xia, Dehong [School of Mechanical Engineering, University of Science and Technology, Beijing (China)

    2013-11-08

    A theoretical expression related to effective moisture diffusivity to random fiber bed is derived by using fractal theory and considering both parallel and perpendicular channels to diffusion flow direction. In this Letter, macroporous structure of hydrophobic nonwoven material is investigated, and Knudsen diffusion and surface diffusion are neglected. The effective moisture diffusivity predicted by the present fractal model are compared with water vapor transfer rate (WVTR) experiment data and calculated values obtained from other theoretical models. This verifies the validity of the present fractal diffusivity of fibrous structural beds.

  4. Evaluation of energy collapsing effect on reactor kinetics parameters by diffusion theory

    International Nuclear Information System (INIS)

    Unesaki, Hironobu

    1989-01-01

    Reactor kinetics parameters play an important role as scaling factors between observed and calculated reactivities in the analysis of reactor physics experiments. In this report, energy collapsing errors in two kinetic parameters, the effective delayed neutron fraction and the neutron life time, are investigated by means of the diffusion theory. Coarse group calculations are made for various energy group structures. Cores of various moderator-to-fuel volume ratios are selected to investigate the influence of neutron spectrum changes on the energy collapsing error. The energy collapsing errors in the effective delayed neutron fraction and neutron life time are much larger than those in k eff . This might be because the former two parameters are functions of both the foward and adjoint flux, whereas the latter is a function of the forward flux alone. The use of coarse constants will cause errors in both fluxes, and the resulting errors in the former will be much more emphasized. As the effective delayed neutron fraction is sensitive to the treatment of an energy region in the vicinity of the fission spectrum peak, the coarse group error in it might differ between cores with different enrichment and composition. Inaccurate weighting of group constants leads to neutron spectra which do not conserve the fine group spectra, and those errors will be emphasized in calculated integral parameters. (N.K.)

  5. Application of the perturbation theory for sensitivity calculations in thermalhydraulics reactor calculations

    International Nuclear Information System (INIS)

    Andrade Lima, F.R. de

    1986-01-01

    The sensitivity of non linear responses associated with physical quantities governed by non linear differential systems can be studied using perturbation theory. The equivalence and formal differences between the differential and GPT formalisms are shown and both are used for sensitivity calculations of transient problems in a typical PWR coolant channel. The results obtained are encouraging with respect to the potential of the method for thermalhydraulics calculations normally performed for reactor design and safety analysis. (Author) [pt

  6. Diffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study

    International Nuclear Information System (INIS)

    Zhou, Bi-Cheng; Shang, Shun-Li; Wang, Yi; Liu, Zi-Kui

    2016-01-01

    First-principles calculations based on density functional theory have been used to calculate the temperature-dependent dilute tracer diffusion coefficients for 47 substitutional alloying elements in hexagonal closed packed (hcp) Mg by combining transition state theory and an 8-frequency model. The minimum energy pathways and the saddle point configurations during solute migration are calculated with the climbing image nudged elastic band method. Vibrational properties are obtained using the quasi-harmonic Debye model with inputs from first-principles calculations. An improved generalized gradient approximation of PBEsol is used in the present first-principles calculations, which is able to well describe both vacancy formation energies and vibrational properties. It is found that the solute diffusion coefficients in hcp Mg are roughly inversely proportional to the bulk modulus of the dilute alloys, which reflects the solutes' bonding to Mg. Transition metal elements with d electrons show strong interactions with Mg and have large diffusion activation energies. Correlation effects are not negligible for solutes Ca, Na, Sr, Se, Te, and Y, in which the direct solute migration barriers are much smaller than the solvent (Mg) migration barriers. Calculated diffusion coefficients are in remarkable agreement with available experimental data in the literature.

  7. Automated spectral zones selection methodology for diffusion theory data preparation for pebble bed reactor analysis

    Science.gov (United States)

    Mphahlele, Ramatsemela

    A methodology is developed for the determination of the optimum spectral zones in Pebble Bed Reactors (PBR). In this work a spectral zone is defined as a zone made up of a number of nodes whose characteristics are collectively similar and that are assigned the same few-group diffusion constants. In other words the spectral zones are the regions over which the few-group diffusion parameters are generated. The identification of spectral boundaries is treated as an optimization problem. It is solved by systematically and simultaneously repositioning all zone boundaries to achieve the global minimum error between the reference transport solution (MCNP) and the diffusion code solution (NEM). The objective function for the optimization algorithm is the total reaction rate error, which is defined as the sum of the leakage, absorption and fission reaction rates error in each zone. An iterative determination of group-dependent bucklings is incorporated into the methodology to properly account for spectral effects of neighboring zones. A preferred energy group structure has also been chosen. This optimization approach with the reference transport solution has proved to be accurate and consistent, however the computational effort required to complete the optimization process is significant. Thus a more practical methodology is also developed for the determination of the spectral zones in PBRs. The reactor physics characteristics of the spectral zones have been studied to understand the nature of the spectral zone boundaries. The practical tool involves the use of spectral indices based on few-group diffusion theory whole core calculations. With this methodology, there is no need to first have a reference transport solution. It is shown that the diffusion-theory coarse group fluxes and the effective multiplication factor computed using zones based on the practical index agrees within a narrow tolerance with those of the reference approach. Therefore the "practical" index

  8. Transport perturbation theory in nuclear reactor analysis

    International Nuclear Information System (INIS)

    Nishigori, Takeo; Takeda, Toshikazu; Selvi, S.

    1985-01-01

    Perturbation theory is formulated on the basis of transport theory to obtain a formula for the reactivity changes due to possible variations of cross sections. Useful applications to cell homogenization are presented for the whole core calculation in transport and in diffusion theories. (author)

  9. Dissociation and diffusion of hydrogen on defect-free and vacancy defective Mg (0001) surfaces: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Han, Zongying [College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590 (China); Union Research Center of Fuel Cell, School of Chemical and Environmental Engineering, China University of Mining and Technology, Beijing 100083 (China); Chen, Haipeng [College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590 (China); College of Mechanical and Electronic Engineering, Shandong University of Science and Technology, Qingdao 266590 (China); Zhou, Shixue, E-mail: zhoushixue66@163.com [College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590 (China); College of Mechanical and Electronic Engineering, Shandong University of Science and Technology, Qingdao 266590 (China)

    2017-02-01

    Highlights: • Clarify the effect of vacancy defect on H{sub 2} dissociation on Mg (0001) surface. • Demonstrate the effects of vacancy defect on H atom diffusion. • Reveal the minimum energy diffusion path of H atom from magnesium surface into bulk. - Abstract: First-principles calculations with the density functional theory (DFT) have been carried out to study dissociation and diffusion of hydrogen on defect-free and vacancy defective Mg (0001) surfaces. Results show that energy barriers of 1.42 eV and 1.28 eV require to be overcome for H{sub 2} dissociation on defect-free and vacancy defective Mg (0001) surfaces respectively, indicating that reactivity of Mg (0001) surface is moderately increased due to vacancy defect. Besides, the existence of vacancy defect changes the preferential H atom diffusion entrance to the subsurface and reduces the diffusion energy barrier. An interesting remark is that the minimum energy diffusion path of H atom from magnesium surface into bulk is a spiral channel formed by staggered octahedral and tetrahedral interstitials. The diffusion barriers computed for H atom penetration from the surface into inner-layers are all less than 0.70 eV, which is much smaller than the activation energy for H{sub 2} dissociation on the Mg (0001) surface. This suggests that H{sub 2} dissociation is more likely than H diffusion to be rate-limiting step for magnesium hydrogenation.

  10. Comparison of Green-Kubo and nonequilibrium calculations of the self-diffusion constant of a Lennard-Jones fluid

    International Nuclear Information System (INIS)

    Erpenbeck, J.J.

    1987-01-01

    We apply the so-called ''synthetic'' nonequilibrium molecular-dynamics method to the calculation of the self-diffusion constant of a Lennard-Jones fluid at a number density of 0.85/σ 3 and a temperature of 1.08 epsilon-c/k/sub B/ (where epsilon-c and σ are the energy and length parameters of the potential and k/sub B/ is the Boltzmann constant). By comparing with the Green-Kubo calculation for the same state of the system and for the same number of particles, N, we find the latter calculation to yield more precise values of the self-diffusion constant for a given number of molecular-dynamics time steps. Even at small values of the diffusion current, a nontrivial time is needed for the nonequilibrium calculation to reach the steady state. For larger values of the driving force, the steady-state flow appears to become unstable and evidence of a secondary flow pattern is presented. The presence of these instabilities acts as a limit to the range of the driving force for which the steady-state method can be applied. With increasing N the range of stable values of the diffusion current density decreases. For the Green-Kubo calculations, the N dependence of the self-diffusion constant is found to be anomalous for N = 108, with the 1/N dependence only exhibited for at least 500 particles. The nonequilibrium results, while approximately independent of N for 108 and 500 particles, are found to have a similar anomalous N dependence when we extend the calculations to 1372 particles, thereby bringing the Green-Kubo and nonequilibrium results into agreement in the large-system limit

  11. Double diffusivity model under stochastic forcing

    Science.gov (United States)

    Chattopadhyay, Amit K.; Aifantis, Elias C.

    2017-05-01

    The "double diffusivity" model was proposed in the late 1970s, and reworked in the early 1980s, as a continuum counterpart to existing discrete models of diffusion corresponding to high diffusivity paths, such as grain boundaries and dislocation lines. It was later rejuvenated in the 1990s to interpret experimental results on diffusion in polycrystalline and nanocrystalline specimens where grain boundaries and triple grain boundary junctions act as high diffusivity paths. Technically, the model pans out as a system of coupled Fick-type diffusion equations to represent "regular" and "high" diffusivity paths with "source terms" accounting for the mass exchange between the two paths. The model remit was extended by analogy to describe flow in porous media with double porosity, as well as to model heat conduction in media with two nonequilibrium local temperature baths, e.g., ion and electron baths. Uncoupling of the two partial differential equations leads to a higher-ordered diffusion equation, solutions of which could be obtained in terms of classical diffusion equation solutions. Similar equations could also be derived within an "internal length" gradient (ILG) mechanics formulation applied to diffusion problems, i.e., by introducing nonlocal effects, together with inertia and viscosity, in a mechanics based formulation of diffusion theory. While being remarkably successful in studies related to various aspects of transport in inhomogeneous media with deterministic microstructures and nanostructures, its implications in the presence of stochasticity have not yet been considered. This issue becomes particularly important in the case of diffusion in nanopolycrystals whose deterministic ILG-based theoretical calculations predict a relaxation time that is only about one-tenth of the actual experimentally verified time scale. This article provides the "missing link" in this estimation by adding a vital element in the ILG structure, that of stochasticity, that takes into

  12. Calculation of calcium diffusion coefficient of cement hardenings using minute pore data

    International Nuclear Information System (INIS)

    Hitomi, Takashi; Takeda, Nobufumi; Iriya, Keishiro

    2009-01-01

    This report describes the calculations of the diffusion coefficient of the Ca ion of cement hardenings using minute pore data. The observed hardenings were ordinary Portland cement (OPC), low-heat Portland cement with fly ash (LPC+FA) and highly fly ash containing silica fume cement (HFSC). The samples were cured in the standard and artificially leached by accelerated test. Minute pore datas of the cement hardenings were acquired with image processing of internal structural information obtained from high resolution X-ray computed tomography observations. Upon analysis, several voxels are combined into one bigger voxel, the diffusion coefficient of the voxels were determined in proportion to the number of voxels which were included in. The results reveal that the change in the calcium diffusion coefficient of OPC due to leaching was large, but the LPC+FA and HFSC cements exhibited even greater changes than OPC. It is suggested that the diffusion coefficients are proportional to the Ca/Si ratio of the samples. (author)

  13. The partially averaged field approach to cosmic ray diffusion

    International Nuclear Information System (INIS)

    Jones, F.C.; Birmingham, T.J.; Kaiser, T.B.

    1976-08-01

    The kinetic equation for particles interacting with turbulent fluctuations is derived by a new nonlinear technique which successfully corrects the difficulties associated with quasilinear theory. In this new method the effects of the fluctuations are evaluated along particle orbits which themselves include the effects of a statistically averaged subset of the possible configurations of the turbulence. The new method is illustrated by calculating the pitch angle diffusion coefficient D/sub Mu Mu/ for particles interacting with slab-model magnetic turbulence, i.e., magnetic fluctuations linearly polarized transverse to a mean magnetic field. Results are compared with those of quasilinear theory and also with those of Monte Carlo calculations. The major effect of the nonlinear treatment in this illustration is the determination of D/sub Mu Mu/ in the vicinity of 90 deg pitch angles where quasilinear theory breaks down. The spatial diffusion coefficient parallel to a mean magnetic field is evaluated using D/sub Mu Mu/ as calculated by this technique. It is argued that the partially averaged field method is not limited to small amplitude fluctuating fields, and is, hence, not a perturbation theory

  14. Quantum theory of gauge fields and rigid processes calculation

    International Nuclear Information System (INIS)

    Andreev, I.V.

    1981-01-01

    Elementary statement of the basic data on the nature of quark interactions and their role in the high energy processes is presented in the first part of the paper. The second part of the paper deals with gauge theory (GT) of strong interactions (chromodynamics (CD)) and its application in calculation of rigid processes with quark participation. It is based on the method of functional integration (MFI). A comparatively simple representation of the MFI in the quantum theory and formulation of the perturbation theory for gauge fields are given. A derivation of the rules of diagram technique is presented. Renormalization invariance of the theory and the basic for CD phenomenon of asymptotical freedom are discussed. Theory application in calculation of certain effects at high energies is considered. From the CD view point considered is a parton model on the base of which ''rigid'' stage of evolution of quark and gluon jets produced at high energies can be quantitatively described and some quantitative experimental tests of the CD are suggested [ru

  15. Adoption of renewable heating systems: An empirical test of the diffusion of innovation theory

    International Nuclear Information System (INIS)

    Franceschinis, Cristiano; Thiene, Mara; Scarpa, Riccardo; Rose, John; Moretto, Michele; Cavalli, Raffaele

    2017-01-01

    The implementation of heating technologies based on renewable resources is an important part of Italy's energy policy. Yet, despite efforts to promote the uptake of such technologies, their diffusion is still limited while heating systems based on fossil fuels are still predominant. Theory suggests that beliefs and attitudes of individual consumers play a crucial role in the diffusion of innovative products. However, empirical studies corroborating such observations are still thin on the ground. We use a Choice Experiment and a Latent Class-Random Parameter model to analyze preferences of households in the Veneto region (North-East Italy) for key features of ambient heating systems. We evaluate the coherence of the underlying preference structure using as criteria psychological constructs from the Theory of Diffusion of Innovation by Rogers. Our results broadly support this theory by providing evidence of segmentation of the population consistent with the individuals' propensity to adopt innovations. We found that preferences for heating systems and respondents' willingness to pay for their key features vary across segments. These results enabled us to generate maps that show how willingness to pay estimates vary across the region and can guide local policy design aimed at stimulating adoption of sustainable solutions. - Highlights: • We relate preferences for wood pellet heating systems to Diffusion of Innovation theory. • We found a segmentation of the population according to individual innovativeness. • Preferences for wood pellet heating systems vary across population segments. • Public intervention seems necessary to foster adoption among late adopters.

  16. Absence of saturation of void growth in rate theory with anisotropic diffusion

    CERN Document Server

    Hudson, T S; Sutton, A P

    2002-01-01

    We present a first attempt at solution the problem of the growth of a single void in the presence of anisotropically diffusing radiation induced self-interstitial atom (SIA) clusters. In order to treat a distribution of voids we perform ensemble averaging over the positions of centres of voids using a mean-field approximation. In this way we are able to model physical situations in between the Standard Rate Theory (SRT) treatment of swelling (isotropic diffusion), and the purely 1-dimensional diffusion of clusters in the Production Bias Model. The background absorption by dislocations is however treated isotropically, with a bias for interstitial cluster absorption assumed similar to that of individual SIAs. We find that for moderate anisotropy, unsaturated void growth is characteristic of this anisotropic diffusion of clusters. In addition we obtain a higher initial void swelling rate than predicted by SRT whenever the diffusion is anisotropic.

  17. Predicting diffusivities in dense fluid mixtures

    Directory of Open Access Journals (Sweden)

    C. DARIVA

    1999-09-01

    Full Text Available In this work the Enskog solution of the Boltzmann equation, as corrected by Speedy, together with the Weeks-Chandler-Andersen (WCA perturbation theory of liquids is employed in correlating and predicting self-diffusivities of dense fluids. Afterwards this theory is used to estimate mutual diffusion coefficients of solutes at infinite dilution in sub and supercritical solvents. We have also investigated the behavior of Fick diffusion coefficients in the proximity of a binary vapor-liquid critical point since this subject is of great interest for extraction purposes. The approach presented here, which makes use of a density and temperature dependent hard-sphere diameter, is shown to be excellent for predicting diffusivities in dense pure fluids and fluid mixtures. The calculations involved highly nonideal mixtures as well as systems with high molecular asymmetry. The predicted diffusivities are in good agreement with the experimental data for the pure and binary systems. The methodology proposed here makes only use of pure component information and density of mixtures. The simple algebraic relations are proposed without any binary adjustable parameters and can be readily used for estimating diffusivities in multicomponent mixtures.

  18. Relations de Dispersion et Diffusion des Glueballs et des Mesons dans la Theorie de Jauge U(1)(2+1) Compacte

    Science.gov (United States)

    Ahmed, Chaara El Mouez

    Nous avons etudie les relations de dispersion et la diffusion des glueballs et des mesons dans le modele U(1)_{2+1} compact. Ce modele a ete souvent utilise comme un simple modele de la chromodynamique quantique (QCD), parce qu'il possede le confinement ainsi que les etats de glueballs. Par contre, sa structure mathematique est beaucoup plus simple que la QCD. Notre methode consiste a diagonaliser l'Hamiltonien de ce modele dans une base appropriee de graphes et sur reseau impulsion, afin de generer les relations de dispersion des glueballs et des mesons. Pour la diffusion, nous avons utilise la methode dependante du temps pour calculer la matrice S et la section efficace de diffusion des glueballs et des mesons. Les divers resultats obtenus semblent etre en accord avec les travaux anterieurs de Hakim, Alessandrini et al., Irving et al., qui eux, utilisent plutot la theorie des perturbations en couplage fort, et travaillent sur un reseau espace-temps.

  19. Magnon diffusion theory for the spin Seebeck effect in ferromagnetic and antiferromagnetic insulators

    Science.gov (United States)

    Rezende, Sergio M.; Azevedo, Antonio; Rodríguez-Suárez, Roberto L.

    2018-05-01

    In magnetic insulators, spin currents are carried by the elementary excitations of the magnetization: spin waves or magnons. In simple ferromagnetic insulators there is only one magnon mode, while in two-sublattice antiferromagnetic insulators (AFIs) there are two modes, which carry spin currents in opposite directions. Here we present a theory for the diffusive magnonic spin current generated in a magnetic insulator layer by a thermal gradient in the spin Seebeck effect. We show that the formulations describing magnonic perturbation using a position-dependent chemical potential and those using a magnon accumulation are completely equivalent. Then we develop a drift–diffusion formulation for magnonic spin transport treating the magnon accumulation governed by the Boltzmann transport and diffusion equations and considering the full boundary conditions at the surfaces and interfaces of an AFI/normal metal bilayer. The theory is applied to the ferrimagnetic yttrium iron garnet and to the AFIs MnF2 and NiO, providing good quantitative agreement with experimental data.

  20. Calculation and mapping of direct and diffuse solar radiation in Costa Rica

    International Nuclear Information System (INIS)

    Wright, Jaime

    2008-01-01

    Knowledge of direct and diffuse solar radiation has been of vital importance in assessing the energy potential of Costa Rica. The work is focused on the calculation and plotting of contour maps of the direct and diffuse solar radiation, based in sixty-two radiometric stations scattered throughout the country. In tracing these contours have been used experimental and predicted values of direct and diffuse radiation. Additionally, direct and diffuse solar radiation is compared during the dry season and the rainy season in the six climatic regions of the country: Valle Central, North Pacific, Central Pacific, South Pacific, North Zone and Caribbean Region. Daily average levels of radiation observed directly have been from 6.1 and 10.1 MJ/m 2 , with higher values in the northern sections of the Pacific Slope, west of Valle Central and the tops of the highest mountains. The lowest values have coincided with the North Zone and Caribbean Region. The highest values of diffuse radiation have coincided with the North Zone and South Pacific. An increase in direct solar radiation by 40% is observed in the month of the dry season. (author) [es

  1. Flux-limited diffusion models in radiation hydrodynamics

    International Nuclear Information System (INIS)

    Pomraning, G.C.; Szilard, R.H.

    1993-01-01

    The authors discuss certain flux-limited diffusion theories which approximately describe radiative transfer in the presence of steep spatial gradients. A new formulation is presented which generalizes a flux-limited description currently in widespread use for large radiation hydrodynamic calculations. This new formation allows more than one Case discrete mode to be described by a flux-limited diffusion equation. Such behavior is not extant in existing formulations. Numerical results predicted by these flux-limited diffusion models are presented for radiation penetration into an initially cold halfspace. 37 refs., 5 figs

  2. Linear and Nonlinear Theories of Cosmic Ray Transport

    International Nuclear Information System (INIS)

    Shalchi, A.

    2005-01-01

    The transport of charged cosmic rays in plasmawave turbulence is a modern and interesting field of research. We are mainly interested in spatial diffusion parallel and perpendicular to a large scale magnetic field. During the last decades quasilinear theory was the standard tool for the calculation of diffusion coefficients. Through comparison with numerical simulations we found several cases where quasilinear theory is invalid. On could define three major problems of transport theory. I will demonstrate that new nonlinear theories which were proposed recently can solve at least some to these problems

  3. Using Diffusion of Innovation Theory to Promote Universally Designed College Instruction

    Science.gov (United States)

    Scott, Sally; McGuire, Joan

    2017-01-01

    Universal Design applied to college instruction has evolved and rapidly spread on an international scale. Diffusion of Innovation theory is described and used to identify patterns of change in this trend. Implications and strategies are discussed for promoting this inclusive approach to teaching in higher education.

  4. Theory of the separation of a gaseous mixture by diffusion through a porous wall (1962); Theorie de la separation d'un melange gazeux par diffusion a travers une paroi poreuse (1962)

    Energy Technology Data Exchange (ETDEWEB)

    Breton, J P [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1962-06-15

    The present-day theories of separation by gaseous diffusion (Present and de BETHUNE, KYNCH, BOSANQUET) are all based on the same model in which the pores are cylindrical capillaries. In the theory presented here, we substitute for this model that of a disordered and isotropic bed of identical spheres, which describes more accurately most of the porous media. We take as our starting point DERIAGUINE and BAKANOV'S permeability theory, which expresses the flow of a simple gas in such a bed when the latter is of high porosity. We first generalise this theory in the case of medium and low porosities; then, we go on to a mixture of two gases, from which we deduce our separation theory. Finally we compare our results with those of Present and de BETHUNE. (author) [French] Les theories actuelles de la separation par diffusion gazeuse (PRESENT et de BETHUNE, KYNCH, BOSANQUET) reposent toutes sur le modele des pores capillaires cylindriques. Dans la theorie presentee ici, nous substituons a ce modele celui d'un empilement desordonne et isotropes de spheres identiques, qui decrit plus correctement la plupart des milieux poreux. Nous partons de la theorie de la permeabilite de DERIAGUINE et BAKANOV, qui exprime l'ecoulement d'un gaz simple dans un tel empilement dans le cas ou la porosite en est elevee. Nous generalisons d'abord cette theorie du cas des porosites moyennes ou faibles, puis, passant a un melange de deux gaz, nous en deduisons une theorie de la separation. Pour terminer, nous comparons nos resultats a ceux de PRESENT et de BETHUNE. (auteur)

  5. Jump rates for surface diffusion of large molecules from first principles

    Energy Technology Data Exchange (ETDEWEB)

    Shea, Patrick, E-mail: patrick.shea@dal.ca; Kreuzer, Hans Jürgen [Department of Physics and Atmospheric Science, Dalhousie University, Halifax, Nova Scotia B3H 3J5 (Canada)

    2015-04-21

    We apply a recently developed stochastic model for the surface diffusion of large molecules to calculate jump rates for 9,10-dithioanthracene on a Cu(111) surface. The necessary input parameters for the stochastic model are calculated from first principles using density functional theory (DFT). We find that the inclusion of van der Waals corrections to the DFT energies is critical to obtain good agreement with experimental results for the adsorption geometry and energy barrier for diffusion. The predictions for jump rates in our model are in excellent agreement with measured values and show a marked improvement over transition state theory (TST). We find that the jump rate prefactor is reduced by an order of magnitude from the TST estimate due to frictional damping resulting from energy exchange with surface phonons, as well as a rotational mode of the diffusing molecule.

  6. Theory of diffusion of rare gases in solids

    International Nuclear Information System (INIS)

    Lidiard, A.B.

    1980-01-01

    This paper reviews the basic theoretical description of the solubility and diffusion of rare gas atoms in crystalline solids. It then shows how this description can be used in conjunction with atomistic calculations to understand experimental observations. This understanding is particularly good for ionic compounds and a brief summary of the present situation is given for three main classes, namely those with the rocksalt structure, the fluorite structure and the caesium chloride structure. (author)

  7. Multi-level iteration optimization for diffusive critical calculation

    International Nuclear Information System (INIS)

    Li Yunzhao; Wu Hongchun; Cao Liangzhi; Zheng Youqi

    2013-01-01

    In nuclear reactor core neutron diffusion calculation, there are usually at least three levels of iterations, namely the fission source iteration, the multi-group scattering source iteration and the within-group iteration. Unnecessary calculations occur if the inner iterations are converged extremely tight. But the convergence of the outer iteration may be affected if the inner ones are converged insufficiently tight. Thus, a common scheme suit for most of the problems was proposed in this work to automatically find the optimized settings. The basic idea is to optimize the relative error tolerance of the inner iteration based on the corresponding convergence rate of the outer iteration. Numerical results of a typical thermal neutron reactor core problem and a fast neutron reactor core problem demonstrate the effectiveness of this algorithm in the variational nodal method code NODAL with the Gauss-Seidel left preconditioned multi-group GMRES algorithm. The multi-level iteration optimization scheme reduces the number of multi-group and within-group iterations respectively by a factor of about 1-2 and 5-21. (authors)

  8. Collective and tracer diffusion kinetics in the ternary random alloy

    International Nuclear Information System (INIS)

    Belova, I.V.; Murch, G.E.; Allnatt, A.R.

    2002-01-01

    In this study, collective and tracer diffusion kinetics is addressed for the ternary random alloy. A formal solution from the self-consistent theory of Moleko et al (Moleko L K, Allnatt A R and Allnatt E L 1989 Phil. Mag. A 59 141) is derived for collective diffusion and compared with the corresponding solution for the binary random alloy. Tracer diffusion in the ternary alloy is treated from the perspective of a special case of the quaternary random alloy. Results from Monte Carlo calculations for tracer and collective correlation factors (for the bcc ternary random alloy) are found to be in excellent agreement with this self-consistent theory but in only semi-quantitative agreement with the earlier theory of Manning (Manning J R 1971 Phys. Rev. B 4 1111). (author)

  9. Some approximate calculations in SU2 lattice mean field theory

    International Nuclear Information System (INIS)

    Hari Dass, N.D.; Lauwers, P.G.

    1981-12-01

    Approximate calculations are performed for small Wilson loops of SU 2 lattice gauge theory in mean field approximation. Reasonable agreement is found with Monte Carlo data. Ways of improving these calculations are discussed. (Auth.)

  10. Uncertainty for calculating transport on Titan: A probabilistic description of bimolecular diffusion parameters

    Science.gov (United States)

    Plessis, S.; McDougall, D.; Mandt, K.; Greathouse, T.; Luspay-Kuti, A.

    2015-11-01

    Bimolecular diffusion coefficients are important parameters used by atmospheric models to calculate altitude profiles of minor constituents in an atmosphere. Unfortunately, laboratory measurements of these coefficients were never conducted at temperature conditions relevant to the atmosphere of Titan. Here we conduct a detailed uncertainty analysis of the bimolecular diffusion coefficient parameters as applied to Titan's upper atmosphere to provide a better understanding of the impact of uncertainty for this parameter on models. Because temperature and pressure conditions are much lower than the laboratory conditions in which bimolecular diffusion parameters were measured, we apply a Bayesian framework, a problem-agnostic framework, to determine parameter estimates and associated uncertainties. We solve the Bayesian calibration problem using the open-source QUESO library which also performs a propagation of uncertainties in the calibrated parameters to temperature and pressure conditions observed in Titan's upper atmosphere. Our results show that, after propagating uncertainty through the Massman model, the uncertainty in molecular diffusion is highly correlated to temperature and we observe no noticeable correlation with pressure. We propagate the calibrated molecular diffusion estimate and associated uncertainty to obtain an estimate with uncertainty due to bimolecular diffusion for the methane molar fraction as a function of altitude. Results show that the uncertainty in methane abundance due to molecular diffusion is in general small compared to eddy diffusion and the chemical kinetics description. However, methane abundance is most sensitive to uncertainty in molecular diffusion above 1200 km where the errors are nontrivial and could have important implications for scientific research based on diffusion models in this altitude range.

  11. Perturbation theory for the effective diffusion constant in a medium of random scatterers

    International Nuclear Information System (INIS)

    Dean, D S; Drummond, I T; Horgan, R R; Lefevre, A

    2004-01-01

    We develop perturbation theory and physically motivated resummations of the perturbation theory for the problem of a tracer particle diffusing in a random medium. The random medium contains point scatterers of density ρ uniformly distributed throughout the material. The tracer is a Langevin particle subjected to the quenched random force generated by the scatterers. Via our perturbative analysis, we determine when the random potential can be approximated by a Gaussian random potential. We also develop a self-similar renormalization group approach based on thinning out the scatterers; this scheme is similar to that used with success for diffusion in Gaussian random potentials and agrees with known exact results. To assess the accuracy of this approximation scheme, its predictions are confronted with results obtained by numerical simulation

  12. An extension of diffusion theory for thermal neutrons near boundaries; Extension del campo de validez de la teoria de difusion para neutrones termico en las proximidades de bordes

    Energy Technology Data Exchange (ETDEWEB)

    Alvarez Rivas, J L

    1963-07-01

    The distribution of thermal neutron flux has been measured inside and outside copper rods of several diameters, immersed in water. It has been found that these distributions can be calculated by means of elemental diffusion theory if the value of the coefficient of diffusion is changed. this parameter is truly a diffusion coefficient, which now also depends on the diameter of the rod. Through a model an expression of this coefficient is introduced which takes account of the measurements of the author and of those reported in PUGC P/928 (1995), ANL-5872 (1959), DEGR 319 (D) (1961). This model could be extended also to plane geometry. (Author) 19 refs.

  13. A density gradient theory based method for surface tension calculations

    DEFF Research Database (Denmark)

    Liang, Xiaodong; Michelsen, Michael Locht; Kontogeorgis, Georgios

    2016-01-01

    The density gradient theory has been becoming a widely used framework for calculating surface tension, within which the same equation of state is used for the interface and bulk phases, because it is a theoretically sound, consistent and computationally affordable approach. Based on the observation...... that the optimal density path from the geometric mean density gradient theory passes the saddle point of the tangent plane distance to the bulk phases, we propose to estimate surface tension with an approximate density path profile that goes through this saddle point. The linear density gradient theory, which...... assumes linearly distributed densities between the two bulk phases, has also been investigated. Numerical problems do not occur with these density path profiles. These two approximation methods together with the full density gradient theory have been used to calculate the surface tension of various...

  14. An assessment of methods of calculating sodium-voiding reactivity in plutonium-fuelled fast reactors

    International Nuclear Information System (INIS)

    Butland, A.T.D.; Simmons, W.N.; Stevenson, J.M.

    1980-01-01

    After a survey of the requirements an assessment of the accuracy of calculations of the sodium-void effect using UK methods and data is made on the basis of the following work: (a) The analysis of small and large sodium voids in the MOZART and Zebra 13 small (300 MW(e)) fast reactor mock-ups and the BIZET large fast reactor mock-ups, all of conventional design. The analysis was carried out using the UK FGL5 fine group nuclear data library, the MURAL cell code, whole reactor diffusion theory calculations of the neutron flux and perturbation theory methods. Exact perturbation theory was used in many cases, otherwise first-order perturbation theory calculations were adjusted to give results equivalent to exact perturbation theory. (b) Theoretical studies of some effects, including the following: (i) The effects of extrapolating to fuel operating temperature; (ii) Fuel-cycle and burnup effects, including the gradual replacement through a fuel cycle of control-rod absorption by fission product absorption, the loss of fissile material and the change in fuel nuclide relative composition; (iii) The heterogeneity effects of large fuelled subassemblies in pin geometry. (c) Theoretical studies of approximations in the calculational methods, including the following: (i) The importance in the whole reactor calculation of the energy group structure and the spatial mesh, including comparisons of calculations in two (RZ) and three-dimensional geometry; (ii) The importance of reactor material boundaries in the calculation of resonance shielding effects; (iii) The use of neutron fluxes calculated using neutron diffusion theory rather than transport theory. (author)

  15. JNC results of BN-600 benchmark calculation (phase 3)

    International Nuclear Information System (INIS)

    Ishikawa, M.

    2002-01-01

    The present work is the result of phase 3 BN-600 core benchmark problem, meaning burnup and heterogeneity. Analytical method applied consisted of: JENDL-3.2 nuclear data library, group constants (70 group, ABBN type self shielding transport factors), heterogeneous cell model for fuel and control rod, basic diffusion calculation (CITATION code), transport theory and mesh size correction (NSHEX code based on SN transport nodal method developed by JNC). Burnup and heterogeneity calculation results are presented obtained by applying both diffusion and transport approach for beginning and end of cycle

  16. Light scattering by multiple spheres: comparison between Maxwell theory and radiative-transfer-theory calculations.

    Science.gov (United States)

    Voit, Florian; Schäfer, Jan; Kienle, Alwin

    2009-09-01

    We present a methodology to compare results of classical radiative transfer theory against exact solutions of Maxwell theory for a high number of spheres. We calculated light propagation in a cubic scattering region (20 x 20 x 20 microm(3)) consisting of different concentrations of polystyrene spheres in water (diameter 2 microm) by an analytical solution of Maxwell theory and by a numerical solution of radiative transfer theory. The relative deviation of differential as well as total scattering cross sections obtained by both approaches was evaluated for each sphere concentration. For the considered case, we found that deviations due to radiative transfer theory remain small, even for concentrations up to ca. 20 vol. %.

  17. Numerical Calculations of the Effect of Moisture Content and Moisture Flow on Ionic Multi-Species Diffusion in the Pore Solution of Porous Materials

    DEFF Research Database (Denmark)

    Johannesson, Björn; Hosokawa, Yoshifumi; Yamada, Kazuo

    2009-01-01

    A method to analyse and calculate concentration profiles of different types of ions in the pore solution of porous materials such as concrete subjected to external wetting and drying is described. The equations in use have a solid theoretical meaning and are derived from a porous media technique......, which is a special branch of the more general mixture theory. The effect of chemical action is ignored making the presented model suitable to be implemented into codes dealing solely with chemical equilibrium. The coupled set of equations for diffusion of ionic species, the internal electrical potential...... of the model should be judged from the assumptions made when developing the balance laws and the constitutive equations and the assumptions made in obtaining a working numerical calculation scheme....

  18. Diffusing diffusivity: Rotational diffusion in two and three dimensions

    Science.gov (United States)

    Jain, Rohit; Sebastian, K. L.

    2017-06-01

    We consider the problem of calculating the probability distribution function (pdf) of angular displacement for rotational diffusion in a crowded, rearranging medium. We use the diffusing diffusivity model and following our previous work on translational diffusion [R. Jain and K. L. Sebastian, J. Phys. Chem. B 120, 3988 (2016)], we show that the problem can be reduced to that of calculating the survival probability of a particle undergoing Brownian motion, in the presence of a sink. We use the approach to calculate the pdf for the rotational motion in two and three dimensions. We also propose new dimensionless, time dependent parameters, αr o t ,2 D and αr o t ,3 D, which can be used to analyze the experimental/simulation data to find the extent of deviation from the normal behavior, i.e., constant diffusivity, and obtain explicit analytical expressions for them, within our model.

  19. Analysis of SPECTROX method of multigroup spectra calculation in unitary reactor cells

    International Nuclear Information System (INIS)

    Leite, Sergio de Q. Bogado

    2005-01-01

    The thermal neutron spectrum in a lattice cell is strongly space-dependent. In addition, in many situations, as for example in core design calculations, a more precise energetic and spatial representation of the flux is needed, which cannot be provided by few group diffusion theory. In such cases, the well-known SPECTROX method, employing diffusion theory in the moderator, where it is supposed sufficiently accurate, and collision probability theory in the fuel, together with appropriate interface current relations for assuring neutron conservation, has been widely used by WIMS as well as other codes. In this work, the approximations leading to the SPECTROX equations are reviewed and the calculated average fluxes in the fuel are compared with accurate values obtained from the solution of the transport equation by the FN method. (author)

  20. Data acquisition interface for calculating heat diffusion in certain electronic circuits; Interface d`acquisition des donnees permettant le calcul de la diffusion de la chaleur dans certains circuits electroniques

    Energy Technology Data Exchange (ETDEWEB)

    Spiesser, Ph.

    1996-05-01

    A user interface has been developed for geometrical and thermal data acquisition, in order to allow calculations of heat diffusion in certain types of electronic circuits such as power hybrids and compact electronic modules, using computerized simulations. Data management, structure and organization, the data acquisition interface program, and variables and sources, are described

  1. Peptide dynamics by molecular dynamics simulation and diffusion theory method with improved basis sets

    Energy Technology Data Exchange (ETDEWEB)

    Hsu, Po Jen; Lai, S. K., E-mail: sklai@coll.phy.ncu.edu.tw [Complex Liquids Laboratory, Department of Physics, National Central University, Chungli 320, Taiwan and Molecular Science and Technology Program, Taiwan International Graduate Program, Academia Sinica, Taipei 115, Taiwan (China); Rapallo, Arnaldo [Istituto per lo Studio delle Macromolecole (ISMAC) Consiglio Nazionale delle Ricerche (CNR), via E. Bassini 15, C.A.P 20133 Milano (Italy)

    2014-03-14

    solvent, we performed in this work the classical molecular dynamics simulation on a realistic model solution with the peptide embedded in an explicit water environment, and calculated its dynamic properties both as an outcome of the simulations, and by the diffusion theory in reduced statistical-mechanical approach within HBA on the premise that the mode-coupling approach to the diffusion theory can give both the long-range and local dynamics starting from equilibrium averages which were obtained from detailed atomistic simulations.

  2. Peptide dynamics by molecular dynamics simulation and diffusion theory method with improved basis sets

    International Nuclear Information System (INIS)

    Hsu, Po Jen; Lai, S. K.; Rapallo, Arnaldo

    2014-01-01

    solvent, we performed in this work the classical molecular dynamics simulation on a realistic model solution with the peptide embedded in an explicit water environment, and calculated its dynamic properties both as an outcome of the simulations, and by the diffusion theory in reduced statistical-mechanical approach within HBA on the premise that the mode-coupling approach to the diffusion theory can give both the long-range and local dynamics starting from equilibrium averages which were obtained from detailed atomistic simulations

  3. SIX SIGMA FRAMEWORKS: AN ANALYSIS BASED ON ROGERS’ DIFFUSION OF INNOVATION THEORY

    Directory of Open Access Journals (Sweden)

    Kifayah Amar

    2012-06-01

    Full Text Available This paper attempt to analyze frameworks related to Six Sigma and Lean Six Sigma. The basis of analysis the frameworks is the diffusion of innovation theory. Several criteria was used to analyze the frameworks e.g. relative advantage, compatibility, complexity, trialability, observability, communication channels, nature of the social system/culture and extent of change agent. Based on framework analysis, there is only one framework fits to Rogers’ theory on diffusion of innovation. The framework is a Lean Six Sigma framework which consists elements such owner/manager commitment and involvement, employee involvement, training, culture change and external support. Even though the elements have similarity to other Six Sigma frameworks but they put more attention on culture change and external support. Generally speaking, the culture change and external support are the most important elements to the implementation of Six Sigma or other soft approaches particularly for small organizations.

  4. SIX SIGMA FRAMEWORKS: AN ANALYSIS BASED ON ROGERS’ DIFFUSION OF INNOVATION THEORY

    Directory of Open Access Journals (Sweden)

    Kifayah Amar

    2012-06-01

    Full Text Available This paper attempt to analyze frameworks related to Six Sigma and Lean Six Sigma. The basis of analysis the frameworks is the diffusion of innovation theory. Several criteria was used to analyze the frameworks e.g. relative advantage, compatibility, complexity, trialability, observability, communication channels, nature of the social system/culture and extent of change agent.    Based on framework analysis, there is only one framework fits to Rogers’ theory on diffusion of innovation. The framework is a Lean Six Sigma framework which consists elements such owner/manager commitment and involvement, employee involvement, training, culture change and external support. Even though the elements have similarity to other Six Sigma frameworks but they put more attention on culture change and external support. Generally speaking, the culture change and external support are the most important elements to the implementation of Six Sigma or other soft approaches particularly for small organizations.

  5. Monte Carlo perturbation theory in neutron transport calculations

    International Nuclear Information System (INIS)

    Hall, M.C.G.

    1980-01-01

    The need to obtain sensitivities in complicated geometrical configurations has resulted in the development of Monte Carlo sensitivity estimation. A new method has been developed to calculate energy-dependent sensitivities of any number of responses in a single Monte Carlo calculation with a very small time penalty. This estimation typically increases the tracking time per source particle by about 30%. The method of estimation is explained. Sensitivities obtained are compared with those calculated by discrete ordinates methods. Further theoretical developments, such as second-order perturbation theory and application to k/sub eff/ calculations, are discussed. The application of the method to uncertainty analysis and to the analysis of benchmark experiments is illustrated. 5 figures

  6. A technique for analytical calculation of observables in lattice gauge theories

    International Nuclear Information System (INIS)

    Narayanan, R.; Vranas, P.

    1990-01-01

    It is shown that the partition function for a finite lattice factorizes into terms that can be associated with each vertex in the finite lattice. This factorization property forms the basis of well defined and efficient technique developed to calculate partition functions to high accuracy, on finite lattices for gauge theories. This technique along with the expansion in finite lattices, provides a powerful means for calculating observables in lattice gauge theories. This is applied to SU(2) lattice gauge theory in four dimensions. The free energy, expectation value of a plaquette and specific heat are calculated. The results are very good in the strong coupling region, succeed in entering the weak coupling region and describe the crossover region quite well, agreeing all the way with the Monte Carlo data. (orig.)

  7. Incoherent neutron scattering functions for random jump diffusion in bounded and infinite media

    International Nuclear Information System (INIS)

    Hall, P.L.; Ross, D.K.

    1981-01-01

    The incoherent neutron scattering function for unbounded jump diffusion is calculated from random walk theory assuming a gaussian distribution of jump lengths. The method is then applied to calculate the scattering function for spatially bounded random jumps in one dimension. The dependence on momentum transfer of the quasi-elastic energy broadenings predicted by this model and a previous model for bounded one-dimensional continuous diffusion are calculated and compared with the predictions of models for diffusion in unbounded media. The one-dimensional solutions can readily be generalized to three dimensions to provide a description of quasi-elastic scattering of neutrons by molecules undergoing localized random motions. (author)

  8. Influence of Particle Theory Conceptions on Pre-Service Science Teachers' Understanding of Osmosis and Diffusion

    Science.gov (United States)

    AlHarbi, Nawaf N. S.; Treagust, David F.; Chandrasegaran, A. L.; Won, Mihye

    2015-01-01

    This study investigated the understanding of diffusion, osmosis and particle theory of matter concepts among 192 pre-service science teachers in Saudi Arabia using a 17-item two-tier multiple-choice diagnostic test. The data analysis showed that the pre-service teachers' understanding of osmosis and diffusion concepts was mildly correlated with…

  9. Perturbation theory instead of large scale shell model calculations

    International Nuclear Information System (INIS)

    Feldmeier, H.; Mankos, P.

    1977-01-01

    Results of large scale shell model calculations for (sd)-shell nuclei are compared with a perturbation theory provides an excellent approximation when the SU(3)-basis is used as a starting point. The results indicate that perturbation theory treatment in an SU(3)-basis including 2hω excitations should be preferable to a full diagonalization within the (sd)-shell. (orig.) [de

  10. The use of CACTUS to generate modified diffusion coefficients in LWRWIMS

    International Nuclear Information System (INIS)

    Halsall, M.J.

    1986-11-01

    A new method has been devised in the lattice code, LWRWIMS, for modifying diffusion coefficients for poison pins. The method is based on an earlier one which used a one dimensional transport calculation of flux gradient and leakage to determine the effective diffusion coefficient. The improvement is to use a two dimensional characteristics transport calculation to overcome the approximations in geometry made previously. The report explains the theory of the method, describes its use within LWRWIMS, and gives some results obtained. (author)

  11. Witten index calculation in supersymmetric gauge theory

    International Nuclear Information System (INIS)

    Smilga, A.V.

    1984-01-01

    Direct calculation of the Witten index Isub(W) in the SU(2) SUSY Yang-Mills theiory is performed using the periodic boundary conditions. Our result is Isub(W)--1 which disagrees with the Witten's result: Isub(W)=N for the SU(N) gauge group. The principle physical conclusion of SUSY unbreaking in this theory remains intact

  12. Preliminary physics calculations for the Clinch River Breeder Reactor

    International Nuclear Information System (INIS)

    Kalimullah.

    1975-01-01

    Calculations of sodium void, fuel, and clad worths, power distribution, and control rod worths have been carried out for an R-Z model of the CRBR, using diffusion theory and first-order perturbation theory for material worths. The power distribution and control rod worths have also been calculated in two-dimensional triangular mesh geometry. The present results are preliminary because of inaccuracy of the reactor model and the cross sections used, but the final results are not expected to be greatly different. (U.S.)

  13. Development of neutron diffuse scattering analysis code by thin film and multilayer film

    International Nuclear Information System (INIS)

    Soyama, Kazuhiko

    2004-01-01

    To research surface structure of thin film and multilayer film by neutron, a neutron diffuse scattering analysis code using DWBA (Distorted-Wave Bron Approximation) principle was developed. Subjects using this code contain the surface and interface properties of solid/solid, solid/liquid, liquid/liquid and gas/liquid, and metal, magnetism and polymer thin film and biomembran. The roughness of surface and interface of substance shows fractal self-similarity and its analytical model is based on DWBA theory by Sinha. The surface and interface properties by diffuse scattering are investigated on the basis of the theoretical model. The calculation values are proved to be agreed with the experimental values. On neutron diffuse scattering by thin film, roughness of surface of thin film, correlation function, neutron propagation by thin film, diffuse scattering by DWBA theory, measurement model, SDIFFF (neutron diffuse scattering analysis program by thin film) and simulation results are explained. On neutron diffuse scattering by multilayer film, roughness of multilayer film, principle of diffuse scattering, measurement method and simulation examples by MDIFF (neutron diffuse scattering analysis program by multilayer film) are explained. (S.Y.)To research surface structure of thin film and multilayer film by neutron, a neutron diffuse scattering analysis code using DWBA (Distorted-Wave Bron Approximation) principle was developed. Subjects using this code contain the surface and interface properties of solid/solid, solid/liquid, liquid/liquid and gas/liquid, and metal, magnetism and polymer thin film and biomembran. The roughness of surface and interface of substance shows fractal self-similarity and its analytical model is based on DWBA theory by Sinha. The surface and interface properties by diffuse scattering are investigated on the basis of the theoretical model. The calculation values are proved to be agreed with the experimental values. On neutron diffuse scattering

  14. Present status of mirror stability theory

    International Nuclear Information System (INIS)

    Baldwin, D.E.; Berk, H.L.; Byers, J.A.

    1976-01-01

    A status report of microinstability as it applies to 2XIIB and MX theory for mirror machines is presented. It is shown that quasilinear computations reproduce many of the parameters observed in the 2XIIB experiment. In regard to large mirror machines, there are presented detailed calculations of the linear theory of the drift cyclotron loss-cone mode, with inhomogeneous geometry and nonlinear diffusive effects. Further, the stability of a mirror machine to the Alfven ion-cyclotron instability is assessed, and the Baldwin-Callen diffusion is estimated for a spatially varying plasma

  15. Nonperturbative calculation of symmetry breaking in quantum field theory

    OpenAIRE

    Bender, Carl M.; Milton, Kimball A.

    1996-01-01

    A new version of the delta expansion is presented, which, unlike the conventional delta expansion, can be used to do nonperturbative calculations in a self-interacting scalar quantum field theory having broken symmetry. We calculate the expectation value of the scalar field to first order in delta, where delta is a measure of the degree of nonlinearity in the interaction term.

  16. Calculation Of A Lattice Physics Parameter For SBWR Fuel Bundle Design

    International Nuclear Information System (INIS)

    Sardjono, Y.

    1996-01-01

    The maximum power peaking factor for Nuclear Power Plant SBWR type is 1.5. The precision for that calculation is related with the result of unit cell analysis each rod in the fuel bundles. This analysis consist of lattice eigenvalue, lattice average diffusion cross section as well as relative power peaking factor in the fuel rod for each fuel bundles. The calculation by using TGBLA computer code which is based on the transport and 168 group diffusion theory. From this calculation can be concluded that the maximum relative power peaking factor is 1.304 and lower than design limit

  17. The use of diffusion theory to compute invasion effects for the pulsed neutron thermal decay time log

    International Nuclear Information System (INIS)

    Tittle, C.W.

    1992-01-01

    Diffusion theory has been successfully used to model the effect of fluid invasion into the formation for neutron porosity logs and for the gamma-gamma density log. The purpose of this paper is to present results of computations using a five-group time-dependent diffusion code on invasion effects for the pulsed neutron thermal decay time log. Previous invasion studies by the author involved the use of a three-dimensional three-group steady-state diffusion theory to model the dual-detector thermal neutron porosity log and the gamma-gamma density log. The five-group time-dependent code MGNDE (Multi-Group Neutron Diffusion Equation) used in this work was written by Ferguson. It has been successfully used to compute the intrinsic formation life-time correction for pulsed neutron thermal decay time logs. This application involves the effect of fluid invasion into the formation

  18. Hybrid theory and calculation of e-N2 scattering. [quantum mechanics - nuclei (nuclear physics)

    Science.gov (United States)

    Chandra, N.; Temkin, A.

    1975-01-01

    A theory of electron-molecule scattering was developed which was a synthesis of close coupling and adiabatic-nuclei theories. The theory is shown to be a close coupling theory with respect to vibrational degrees of freedom but is a adiabatic-nuclei theory with respect to rotation. It can be applied to any number of partial waves required, and the remaining ones can be calculated purely in one or the other approximation. A theoretical criterion based on fixed-nuclei calculations and not on experiment can be given as to which partial waves and energy domains require the various approximations. The theory allows all cross sections (i.e., pure rotational, vibrational, simultaneous vibration-rotation, differential and total) to be calculated. Explicit formulae for all the cross sections are presented.

  19. Calculations of the mean regional dispersion of a radioactive gas emitted from a continuous source

    International Nuclear Information System (INIS)

    Persson, C.

    1974-10-01

    The mean dispersion of a radioactive gas over distances of the order of 1000 kilometers is estimated with the aid of a statistical treatment of computed geostrophic trajectories and simplified vertical diffusion calculations based on the eddy diffusivity theory. (author)

  20. Isotope effect in the diffusion of hydrogen and deuterium in polymers

    Energy Technology Data Exchange (ETDEWEB)

    Toi, K.; Takeuchi, K.; Tokuda, T.

    1980-02-01

    Temperature dependences of diffusion and permeation coefficients of hydrogen and deuterium in glassy and rubbery polymer films have been measured. The size of the free volume element in rubbery polymers has been calculated according to the theory of Frisch and Rogers for the quantum isotope effect, but the free volume is too large for precise calculation below the glass-transition temperature. The cooperative movement of segments is also discussed using the ratio of preexponential factors for diffusion mechanisms above and below the glass-transition temperature.

  1. Analysis of a calculation method for the determination of the value of safety or control bars

    International Nuclear Information System (INIS)

    Aguilar H, F.; Torres A, C.; Filio L, C.

    1982-09-01

    Due to the control or safety bars in a nuclear reactor are constituted by strongly absorbent materials, the Diffusion Theory like tool for the calculation of bar values is not directly applicable, should it use the Transport Theory. However the speed and economy of the Diffusion codes for the reactors calculation, those make attractiveness and by this reason its are used in the determination of characteristic parameters and even in the determination of bar values, not without before to make some theoretical developments that allow to make applicable this theory. The application of the Diffusion Theory in strongly absorbent media is based on the use of some effective cross sections distinct from the real ones obtained when imposing the reason that among the flow and it gradient in the external surface of such media (control element in general, bar type or flagstone) be similar to the one obtained using Transport Theory in all the control region (multiplicative and absorbent media) with those real cross sections. The effective cross sections were obtained of the Leopard-NUMICE cell code which has incorporate the respective calculation theory of effective cross sections. Later these constants its were used in the bidimensional diffusion code Exterminator-II, simulating in it, the distribution of safety or control bars. From the cell code its were also obtained the respective constants of the homogeneous fuel cell. The results as soon as those obtained bar values of the diffusion code, its were compared with some experimental results obtained in the Rφ Swedish reactor of natural uranium and heavy water. In this work an analysis of the bar value of one of them, trying to determine the applicability of the method is made. (Author)

  2. Density functional theory study of lithium diffusion at the interface between olivine-type LiFePO4 and LiMnPO4

    Science.gov (United States)

    Shi, Jianjian; Wang, Zhiguo; Qing Fu, Yong

    2016-12-01

    Coating LiMnPO4 with a thin layer of LiFePO4 shows a better electrochemical performance than the pure LiFePO4 and LiMnPO4, thus it is critical to understand Li diffusion at their interfaces to improve the performance of electrode materials. Li diffusion at the (1 0 0)\\text{LiFeP{{\\text{O}}4}} //(1 0 0)\\text{LiMnP{{\\text{O}}4}} , (0 1 0)\\text{LiFeP{{\\text{O}}4}} //(0 1 0)\\text{LiMnP{{\\text{O}}4}} , and (0 0 1)\\text{LiFeP{{\\text{O}}4}} //(0 0 1)\\text{LiMnP{{\\text{O}}4}} interfaces between LiFePO4 and LiMnPO4 was investigated using density functional theory. The calculated diffusion energy barriers are 0.55 eV for Li to diffuse along the (0 0 1) interface, 0.44 and 0.49 eV for the Li diffusion inside the LiMnPO4 and along the (1 0 0) interface, respectively. When Li diffuses from the LiFePO4 to LiMnPO4 by passing through the (0 1 0) interfaces, the diffusion barriers are 0.45 and 0.60 eV for the Li diffusions in both sides. The diffusion barriers for Li to diffuse in LiMnPO4 near the interfaces decrease compared with those in the pure LiMnPO4. The calculated diffusion coefficient of Li along the (1 0 0) interface is in the range of 3.65  ×  10-11-5.28  ×  10-12 cm2 s-1, which is larger than that in the pure LiMnPO4 with a value of 7.5  ×  10-14 cm2 s-1. Therefore, the charging/discharging rate performance of the LiMnPO4 can be improved by surface coating with the LiFePO4.

  3. Three dimensions transport calculations for PWR core; Calcul de coeur R.E.P. en transport 3D

    Energy Technology Data Exchange (ETDEWEB)

    Richebois, E

    2000-07-01

    The objective of this work is to define improved 3-D core calculation methods based on the transport theory. These methods can be particularly useful and lead to more precise computations in areas of the core where anisotropy and steep flux gradients occur, especially near interface and boundary conditions and in regions of high heterogeneity (bundle with absorbent rods). In order to apply the transport theory a new method for calculating reflector constants has been developed, since traditional methods were only suited for 2-group diffusion core calculations and could not be extrapolated to transport calculations. In this thesis work, the new method for obtaining reflector constants is derived regardless of the number of energy groups and of the operator used. The core calculations results using the reflector constants thereof obtained have been validated on the EDF's power reactor Saint Laurent B1 with MOX loading. The advantages of a 3-D core transport calculation scheme have been highlighted as opposed to diffusion methods; there are a considerable number of significant effects and potential advantages to be gained in rod worth calculations for instance. These preliminary results obtained with on particular cycle will have to be confirmed by more systematic analysis. Accidents like MSLB (main steam line break) and LOCA (loss of coolant accident) should also be investigated and constitute challenging situations where anisotropy is high and/or flux gradients are steep. This method is now being validated for others EDF's PWRs' reactors, as well as for experimental reactors and other types of commercial reactors. (author)

  4. Three dimensions transport calculations for PWR core; Calcul de coeur R.E.P. en transport 3D

    Energy Technology Data Exchange (ETDEWEB)

    Richebois, E

    2000-07-01

    The objective of this work is to define improved 3-D core calculation methods based on the transport theory. These methods can be particularly useful and lead to more precise computations in areas of the core where anisotropy and steep flux gradients occur, especially near interface and boundary conditions and in regions of high heterogeneity (bundle with absorbent rods). In order to apply the transport theory a new method for calculating reflector constants has been developed, since traditional methods were only suited for 2-group diffusion core calculations and could not be extrapolated to transport calculations. In this thesis work, the new method for obtaining reflector constants is derived regardless of the number of energy groups and of the operator used. The core calculations results using the reflector constants thereof obtained have been validated on the EDF's power reactor Saint Laurent B1 with MOX loading. The advantages of a 3-D core transport calculation scheme have been highlighted as opposed to diffusion methods; there are a considerable number of significant effects and potential advantages to be gained in rod worth calculations for instance. These preliminary results obtained with on particular cycle will have to be confirmed by more systematic analysis. Accidents like MSLB (main steam line break) and LOCA (loss of coolant accident) should also be investigated and constitute challenging situations where anisotropy is high and/or flux gradients are steep. This method is now being validated for others EDF's PWRs' reactors, as well as for experimental reactors and other types of commercial reactors. (author)

  5. Expression for time travel based on diffusive wave theory: applicability and considerations

    Science.gov (United States)

    Aguilera, J. C.; Escauriaza, C. R.; Passalacqua, P.; Gironas, J. A.

    2017-12-01

    Prediction of hydrological response is of utmost importance when dealing with urban planning, risk assessment, or water resources management issues. With the advent of climate change, special care must be taken with respect to variations in rainfall and runoff due to rising temperature averages. Nowadays, while typical workstations have adequate power to run distributed routing hydrological models, it is still not enough for modeling on-the-fly, a crucial ability in a natural disaster context, where rapid decisions must be made. Semi-distributed time travel models, which compute a watershed's hydrograph without explicitly solving the full shallow water equations, appear as an attractive approach to rainfall-runoff modeling since, like fully distributed models, also superimpose a grid on the watershed, and compute runoff based on cell parameter values. These models are heavily dependent on the travel time expression for an individual cell. Many models make use of expressions based on kinematic wave theory, which is not applicable in cases where watershed storage is important, such as mild slopes. This work presents a new expression for concentration times in overland flow, based on diffusive wave theory, which considers not only the effects of storage but also the effects on upstream contribution. Setting upstream contribution equal to zero gives an expression consistent with previous work on diffusive wave theory; on the other hand, neglecting storage effects (i.e.: diffusion,) is shown to be equivalent to kinematic wave theory, currently used in many spatially distributed time travel models. The newly found expression is shown to be dependent on plane discretization, particularly when dealing with very non-kinematic cases. This is shown to be the result of upstream contribution, which gets larger downstream, versus plane length. This result also provides some light on the limits on applicability of the expression: when a certain kinematic threshold is reached, the

  6. Density functional theory metadynamics of silver, caesium and palladium diffusion at β-SiC grain boundaries

    Energy Technology Data Exchange (ETDEWEB)

    Rabone, Jeremy, E-mail: jeremy.rabone@ec.europa.eu [European Commission, Joint Research Centre, Institute for Transuranium Elements, D-76125 Karlsruhe (Germany); López-Honorato, Eddie [Centro de Investigación y de Estudios Avanzados del IPN (CINVESTAV), Unidad Saltillo, Industria Metalúrgica 1062, Parque Industrial, Ramos Arizpe 25900, Coahuila (Mexico)

    2015-03-15

    Highlights: • DFT metadynamics of diffusion of Pd, Ag and Cs on grain boundaries in β-SiC. • The calculated diffusion rates for Pd and Ag tally with experimental release rates. • A mechanism of release other than grain boundary diffusion seems likely for Cs. - Abstract: The use of silicon carbide in coated nuclear fuel particles relies on this materials impermeability towards fission products under normal operating conditions. Determining the underlying factors that control the rate at which radionuclides such as Silver-110m and Caesium-137 can cross the silicon carbide barrier layers, and at which fission products such as palladium could compromise or otherwise alter the nature of this layer, are of paramount importance for the safety of this fuel. To this end, DFT-based metadynamics simulations are applied to the atomic diffusion of silver, caesium and palladium along a Σ5 grain boundary and to palladium along a carbon-rich Σ3 grain boundary in cubic silicon carbide at 1500 K. For silver, the calculated diffusion coefficients lie in a similar range (7.04 × 10{sup −19}–3.69 × 10{sup −17} m{sup 2} s{sup −1}) as determined experimentally. For caesium, the calculated diffusion rates are very much slower (3.91 × 10{sup −23}–2.15 × 10{sup −21} m{sup 2} s{sup −1}) than found experimentally, suggesting a different mechanism to the simulation. Conversely, the calculated atomic diffusion of palladium is very much faster (7.96 × 10{sup −11}–7.26 × 10{sup −9} m{sup 2} s{sup −1}) than the observed penetration rate of palladium nodules. This points to the slow dissolution and rapid regrowth of palladium nodules as a possible ingress mechanism in addition to the previously suggested migration of entire nodules along grain boundaries. The diffusion rate of palladium along the Σ3 grain boundary was calculated to be slightly slower (2.38 × 10{sup −11}–8.24 × 10{sup −10} m{sup 2} s{sup −1}) than along the Σ5 grain boundary. Rather

  7. Analytical modal diffusion theory based on flux separability

    International Nuclear Information System (INIS)

    Segev, M.

    1987-01-01

    The theory provides for an iterative solution of the mathematical problem of generating the assembly-wise power distribution in a LWR through the solution of the 2-group, multidimensional, diffusion equation. The companion problems of assembly pre-homogenization and of pin power reconstruction are of no direct concern presently. The theoretical development stems from the assumption of flux separability in X, Y and Z. The assumption derives from the notion that separability holds in a great part of the interior of a LWR assembly. More important, well accurate power maps are generated with a code based on the theoretical develpment yielded by the basic assumption

  8. Kinetic theory of the interdiffusion coefficient in dense plasmas

    International Nuclear Information System (INIS)

    Boercker, D.B.

    1986-08-01

    Naive applications of Spitzer's theory to very dense plasmas can lead to negative diffusion coefficients. The interdiffusion coefficients in Binary Ionic Mixtures (two species of point ions in a uniform neutralizing background) have been calculated recently using molecular dynamics techniques. These calculations can provide useful benchmarks for theoretical evaluations of the diffusion coefficient in dense plasma mixtures. This paper gives a brief description of a kinetic theoretic approximation to the diffusion coefficient which generalizes Spitzer to high density and is in excellent agreement with the computer simulations. 15 refs., 1 fig., 2 tabs

  9. Comprehensive nuclear model calculations: theory and use of the GNASH code

    International Nuclear Information System (INIS)

    Young, P.G.; Arthur, E.D.; Chadwick, M.B.

    1998-01-01

    The theory and operation of the nuclear reaction theory computer code GNASH is described, and detailed instructions are presented for code users. The code utilizes statistical Hauser-Feshbach theory with full angular momentum conservation and includes corrections for preequilibrium effects. This version is expected to be applicable for incident particle energies between 1 keV and 150 MeV and for incident photon energies to 140 MeV. General features of the code, the nuclear models that are utilized, input parameters needed to perform calculations, and the output quantities from typical problems are described in detail. A number of new features compared to previous versions are described in this manual, including the following: (1) inclusion of multiple preequilibrium processes, which allows the model calculations to be performed above 50 MeV; (2) a capability to calculate photonuclear reactions; (3) a method for determining the spin distribution of residual nuclei following preequilibrium reactions; and (4) a description of how preequilibrium spectra calculated with the FKK theory can be utilized (the 'FKK-GNASH' approach). The computational structure of the code and the subroutines and functions that are called are summarized as well. Two detailed examples are considered: 14-MeV neutrons incident on 93 Nb and 12-MeV neutrons incident on 238 U. The former example illustrates a typical calculation aimed at determining neutron, proton, and alpha emission spectra from 14-MeV reactions, and the latter example demonstrates use of the fission model in GNASH. Results from a variety of other cases are illustrated. (author)

  10. theory and calculation of the design of nuclear reactor

    International Nuclear Information System (INIS)

    Refaat, R.A.

    1994-01-01

    For the sake of formation of a complete general code for nuclear power reactor design, this thesis deals with a great part of this code. the code links the solution of the neutron integral transport equation by the multigroup treatment (76 energy groups) for the calculation of the reactor cell parameters by the fuel management program that solves the neutron diffusion equation inside a large number of nuclear fuel assemblies. the lattice cell code is modified to accommodate the calculation of lattice cell parameters for more than one enrichment ( one after the other). it is also modified to calculate the burn up parameters using unequal time steps. these two modifications are complicated but necessary for the link between the cell program and fuel management program. the comparison between the results of the fitted cross sections and that given by the cell calculations shows the necessity of using the cell code cross sections. this is also necessary for the sake of generality for any type of reactors. the comparison for the fuel management calculation depending on fitted data and that depending on cell calculation data insures the necessity for using the cell data i.e. insures the necessity of linking the cell calculation program by the fuel management program

  11. Quantum theory of multiple-input-multiple-output Markovian feedback with diffusive measurements

    International Nuclear Information System (INIS)

    Chia, A.; Wiseman, H. M.

    2011-01-01

    Feedback control engineers have been interested in multiple-input-multiple-output (MIMO) extensions of single-input-single-output (SISO) results of various kinds due to its rich mathematical structure and practical applications. An outstanding problem in quantum feedback control is the extension of the SISO theory of Markovian feedback by Wiseman and Milburn [Phys. Rev. Lett. 70, 548 (1993)] to multiple inputs and multiple outputs. Here we generalize the SISO homodyne-mediated feedback theory to allow for multiple inputs, multiple outputs, and arbitrary diffusive quantum measurements. We thus obtain a MIMO framework which resembles the SISO theory and whose additional mathematical structure is highlighted by the extensive use of vector-operator algebra.

  12. Hybrid Monte Carlo-Diffusion Method For Light Propagation in Tissue With a Low-Scattering Region

    Science.gov (United States)

    Hayashi, Toshiyuki; Kashio, Yoshihiko; Okada, Eiji

    2003-06-01

    The heterogeneity of the tissues in a head, especially the low-scattering cerebrospinal fluid (CSF) layer surrounding the brain has previously been shown to strongly affect light propagation in the brain. The radiosity-diffusion method, in which the light propagation in the CSF layer is assumed to obey the radiosity theory, has been employed to predict the light propagation in head models. Although the CSF layer is assumed to be a nonscattering region in the radiosity-diffusion method, fine arachnoid trabeculae cause faint scattering in the CSF layer in real heads. A novel approach, the hybrid Monte Carlo-diffusion method, is proposed to calculate the head models, including the low-scattering region in which the light propagation does not obey neither the diffusion approximation nor the radiosity theory. The light propagation in the high-scattering region is calculated by means of the diffusion approximation solved by the finite-element method and that in the low-scattering region is predicted by the Monte Carlo method. The intensity and mean time of flight of the detected light for the head model with a low-scattering CSF layer calculated by the hybrid method agreed well with those by the Monte Carlo method, whereas the results calculated by means of the diffusion approximation included considerable error caused by the effect of the CSF layer. In the hybrid method, the time-consuming Monte Carlo calculation is employed only for the thin CSF layer, and hence, the computation time of the hybrid method is dramatically shorter than that of the Monte Carlo method.

  13. Self-diffusion of particles interacting through a square-well or square-shoulder potential

    NARCIS (Netherlands)

    Wilbertz, H.; Michels, J.; Beijeren, H. van; Leegwater, J.A.

    1988-01-01

    The diffusion coefficient and velocity autocorrelation function for a fluid of particles interacting through a square-well or square-shoulder potential are calculated from a kinetic theory similar to the Davis-Rice-Sengers theory and the results are compared to those of computer simulations. At low

  14. Structural stability of diffusion barriers in thermoelectric SbTe: From first-principles calculations to experimental results

    International Nuclear Information System (INIS)

    Hsu, Hsiao-Hsuan; Cheng, Chun-Hu; Chiou, Shan-Haw; Huang, Chiung-Hui; Liu, Chia-Mei; Lin, Yu-Li; Chao, Wen-Hsuan; Yang, Ping-Hsing; Chang, Chun-Yen; Cheng, Chin-Pao

    2014-01-01

    Highlights: • The diffusion behavior was originated from high-vapor-pressure Te atom. • Te out-diffusion is main driving force to cause inter-diffusion effect. • Mid-band Ta and TaN with favored ohmic-like contact showed small diffusion tail. • Strong Ta-N bonding and high total energy suppressed interfacial layer formation. -- Abstract: This study involved developing robust diffusion barrier for n-type antimony telluride (SbTe) thermoelectric devices. Compared to conventional Ni barrier, the mid-band metals of Ta and TaN with favored ohmic-like contact exhibited smaller diffusion tail because of structurally stable interface on SbTe, which have been supported by first-principles calculations and demonstrated by experimental results. Furthermore, the TaN barrier has strong ionic Ta–N bonding and a high total energy of −4.7 eV/atom that could effectively suppress the formation of SbTe-compounds interfacial layer

  15. A discussion on validity of the diffusion theory by Monte Carlo method

    Science.gov (United States)

    Peng, Dong-qing; Li, Hui; Xie, Shusen

    2008-12-01

    Diffusion theory was widely used as a basis of the experiments and methods in determining the optical properties of biological tissues. A simple analytical solution could be obtained easily from the diffusion equation after a series of approximations. Thus, a misinterpret of analytical solution would be made: while the effective attenuation coefficient of several semi-infinite bio-tissues were the same, the distribution of light fluence in the tissues would be the same. In order to assess the validity of knowledge above, depth resolved internal fluence of several semi-infinite biological tissues which have the same effective attenuation coefficient were simulated with wide collimated beam in the paper by using Monte Carlo method in different condition. Also, the influence of bio-tissue refractive index on the distribution of light fluence was discussed in detail. Our results showed that, when the refractive index of several bio-tissues which had the same effective attenuation coefficient were the same, the depth resolved internal fluence would be the same; otherwise, the depth resolved internal fluence would be not the same. The change of refractive index of tissue would have affection on the light depth distribution in tissue. Therefore, the refractive index is an important optical property of tissue, and should be taken in account while using the diffusion approximation theory.

  16. Blackness coefficients, effective diffusion parameters, and control rod worths for thermal reactors - Methods

    Energy Technology Data Exchange (ETDEWEB)

    Bretscher, M M [Argonne National Laboratory, Argonne, IL 60439 (United States)

    1985-07-01

    Simple diffusion theory cannot be used to evaluate control rod worths in thermal neutron reactors because of the strongly absorbing character of the control material. However, reliable control rod worths can be obtained within the framework of diffusion theory if the control material is characterized by a set of mesh-dependent effective diffusion parameters. For thin slab absorbers the effective diffusion parameters can be expressed as functions of a suitably-defined pair of 'blackness coefficients'. Methods for calculating these blackness coefficients in the P1, P3, and P5 approximations, with and without scattering, are presented. For control elements whose geometry does not permit a thin slab treatment, other methods are needed for determining the effective diffusion parameters. One such method, based on reaction rate ratios, is discussed. (author)

  17. Systematic assembly homogenization and local flux reconstruction for nodal method calculations of fast reactor power distributions

    International Nuclear Information System (INIS)

    Dorning, J.J.

    1991-01-01

    A simultaneous pin lattice cell and fuel bundle homogenization theory has been developed for use with nodal diffusion calculations of practical reactors. The theoretical development of the homogenization theory, which is based on multiple-scales asymptotic expansion methods carried out through fourth order in a small parameter, starts from the transport equation and systematically yields: a cell-homogenized bundled diffusion equation with self-consistent expressions for the cell-homogenized cross sections and diffusion tensor elements; and a bundle-homogenized global reactor diffusion equation with self-consistent expressions for the bundle-homogenized cross sections and diffusion tensor elements. The continuity of the angular flux at cell and bundle interfaces also systematically yields jump conditions for the scaler flux or so-called flux discontinuity factors on the cell and bundle interfaces in terms of the two adjacent cell or bundle eigenfunctions. The expressions required for the reconstruction of the angular flux or the 'de-homogenization' theory were obtained as an integral part of the development; hence the leading order transport theory angular flux is easily reconstructed throughout the reactor including the regions in the interior of the fuel bundles or computational nodes and in the interiors of the pin lattice cells. The theoretical development shows that the exact transport theory angular flux is obtained to first order from the whole-reactor nodal diffusion calculations, done using the homogenized nuclear data and discontinuity factors, is a product of three computed quantities: a ''cell shape function''; a ''bundle shape function''; and a ''global shape function''. 10 refs

  18. 51Cr diffusion in Zr-Sn alloys

    International Nuclear Information System (INIS)

    Nicolai, L.I.; Migoni, R.L.; Hojvat de Tendler, Ruth

    1982-01-01

    The 51 Cr volume diffusion in Zr-Sn alloys is measured in polycrystals with big grains by the thin-film method. The Sn content in the alloys ranges from 0.39% at to 6.66 % at. In the beta-phase the analysed temperature range is 982 deg C-1240 deg C. The Sn dehances the 51 Cr diffusion in beta-Zr, the effect being small but well defined. Assuming the formation of Sn-Cr dimers, the linear dehancement coefficient b and the parameters for the variation of b with temperature were calculated. The parameters Q and D o were calculated for the more diluted alloys and, upon application of the Zener theory for D o , a negative contribution to the activation entropy is found. Three experiments at different temperatures were performed in the alpha-phase. 51 Cr diffuses very fast in alpha-Zr-Sn. No definite correlation is found between the 51 Cr diffusivity and the increasing Sn concentration, probably due to the anisotropy of the alfa-phase. (M.E.L.) [es

  19. First-principles study of hydrogen diffusion in transition metal Rhodium

    International Nuclear Information System (INIS)

    Bao, Wulijibilige; Cui, Xin; Wang, Zhi-Ping

    2015-01-01

    In this study, the diffuse pattern and path of hydrogen in transition metal rhodium are investigated by the first-principles calculations. Density functional theory is used to calculate the system energies of hydrogen atom occupying different positions in rhodium crystal lattice. The results indicate that the most stable position of hydrogen atom in rhodium crystal lattice locates at the octahedral interstice, and the tetrahedral interstice is the second stable site. The activation barrier energy for the diffusion of atomic hydrogen in transition metal rhodium is quantified by determining the most favorable path, i.e., the minimum-energy pathway for diffusion, that is the indirect octahedral-tetrahedral-octahedral (O-T-O) pathway, and the activation energy is 0.8345eV

  20. Parallel diffusion calculation for the PHAETON on-line multiprocessor computer

    International Nuclear Information System (INIS)

    Collart, J.M.; Fedon-Magnaud, C.; Lautard, J.J.

    1987-04-01

    The aim of the PHAETON project is the design of an on-line computer in order to increase the immediate knowledge of the main operating and safety parameters in power plants. A significant stage is the computation of the three dimensional flux distribution. For cost and safety reason a computer based on a parallel microprocessor architecture has been studied. This paper presents a first approach to parallelized three dimensional diffusion calculation. A computing software has been written and built in a four processors demonstrator. We present the realization in progress, concerning the final equipment. 8 refs

  1. A grey diffusion acceleration method for time-dependent radiative transfer calculations: analysis and application

    International Nuclear Information System (INIS)

    Nowak, P.F.

    1993-01-01

    A grey diffusion acceleration method is presented and is shown by Fourier analysis and test calculations to be effective in accelerating radiative transfer calculations. The spectral radius is bounded by 0.9 for the continuous equations, but is significantly smaller for the discretized equations, especially in the optically thick regimes characteristic to radiation transport problems. The GDA method is more efficient than the multigroup DSA method because its slightly higher iteration count is more than offset by the much lower cost per iteration. A wide range of test calculations confirm the efficiency of GDA compared to multifrequency DSA. (orig.)

  2. Calculations of reactivity based in the solution of the Neutron transport equation in X Y geometry and Lineal perturbation theory

    International Nuclear Information System (INIS)

    Valle G, E. del; Mugica R, C.A.

    2005-01-01

    In our country, in last congresses, Gomez et al carried out reactivity calculations based on the solution of the diffusion equation for an energy group using nodal methods in one dimension and the TPL approach (Lineal Perturbation Theory). Later on, Mugica extended the application to the case of multigroup so much so much in one as in two dimensions (X Y geometry) with excellent results. Presently work is carried out similar calculations but this time based on the solution of the neutron transport equation in X Y geometry using nodal methods and again the TPL approximation. The idea is to provide a calculation method that allows to obtain in quick form the reactivity solving the direct problem as well as the enclosed problem of the not perturbed problem. A test problem for the one that results are provided for the effective multiplication factor is described and its are offered some conclusions. (Author)

  3. Self-diffusion in zirconium-α. A calculation

    International Nuclear Information System (INIS)

    Monti, A.M.

    1991-01-01

    After controversial discussions about normal and abnormal nature of self-diffusion in phase α in zirconium, the work of Horvath and co-authors has demonstrated the existence of an important negative curvature in the Arrhenius graph. Different reasons have been proposed to explain such unusual behaviour. Such interpretations of experimental results indicate that different effects and mechanisms could be masking thermal diffusion process by vacancy mechanism. The present work aims to determine the diffusion constants corresponding to a vacancy mechanism from computer simulation of this process. (Author) [es

  4. Theory and simulation of time-fractional fluid diffusion in porous media

    International Nuclear Information System (INIS)

    Carcione, José M; Sanchez-Sesma, Francisco J; Gavilán, Juan J Perez; Luzón, Francisco

    2013-01-01

    We simulate a fluid flow in inhomogeneous anisotropic porous media using a time-fractional diffusion equation and the staggered Fourier pseudospectral method to compute the spatial derivatives. A fractional derivative of the order of 0 < ν < 2 replaces the first-order time derivative in the classical diffusion equation. It implies a time-dependent permeability tensor having a power-law time dependence, which describes memory effects and accounts for anomalous diffusion. We provide a complete analysis of the physics based on plane waves. The concepts of phase, group and energy velocities are analyzed to describe the location of the diffusion front, and the attenuation and quality factors are obtained to quantify the amplitude decay. We also obtain the frequency-domain Green function. The time derivative is computed with the Grünwald–Letnikov summation, which is a finite-difference generalization of the standard finite-difference operator to derivatives of fractional order. The results match the analytical solution obtained from the Green function. An example of the pressure field generated by a fluid injection in a heterogeneous sandstone illustrates the performance of the algorithm for different values of ν. The calculation requires storing the whole pressure field in the computer memory since anomalous diffusion ‘recalls the past’. (paper)

  5. Improved perturbative calculations in field theory; Calculation of the mass spectrum and constraints on the supersymmetric standard model; Calculs perturbatifs variationnellement ameliores en theorie des champs; Calcul du spectre et contraintes sur le modele supersymetrique standard

    Energy Technology Data Exchange (ETDEWEB)

    Kneur, J.L

    2006-06-15

    This document is divided into 2 parts. The first part describes a particular re-summation technique of perturbative series that can give a non-perturbative results in some cases. We detail some applications in field theory and in condensed matter like the calculation of the effective temperature of Bose-Einstein condensates. The second part deals with the minimal supersymmetric standard model. We present an accurate calculation of the mass spectrum of supersymmetric particles, a calculation of the relic density of supersymmetric black matter, and the constraints that we can infer from models.

  6. A theoretical model of grain boundary self-diffusion in metals with phase transitions (case study into titanium and zirconium)

    Science.gov (United States)

    Semenycheva, Alexandra V.; Chuvil'deev, Vladimir N.; Nokhrin, Aleksey V.

    2018-05-01

    The paper offers a model describing the process of grain boundary self-diffusion in metals with phase transitions in the solid state. The model is based on ideas and approaches found in the theory of non-equilibrium grain boundaries. The range of application of basic relations contained in this theory is shown to expand, as they can be used to calculate the parameters of grain boundary self-diffusion in high-temperature and low-temperature phases of metals with a phase transition. The model constructed is used to calculate grain boundary self-diffusion activation energy in titanium and zirconium and an explanation is provided as to their abnormally low values in the low-temperature phase. The values of grain boundary self-diffusion activation energy are in good agreement with the experiment.

  7. Simple descriptors for proton-conducting perovskites from density functional theory

    DEFF Research Database (Denmark)

    Bork, Nicolai Christian; Bonanos, Nikolaos; Rossmeisl, Jan

    2010-01-01

    series of (pseudo)cubic perovskites, ABO3, have been investigated using density functional theory calculations. The structures have been optimized and thermodynamic properties and activation energies for the relevant steps of the hydrogen/proton diffusion mechanism have been calculated using...... the nudged elastic band path technique. We find a strong correlation between the O-H binding energy for hydrogen/proton uptake in perovskites and the energy barriers involved in the observed Grotthuss-type diffusion process. We demonstrate the possibility of estimating diffusion rates based on O-H binding...

  8. Three dimensions transport calculations for PWR core

    International Nuclear Information System (INIS)

    Richebois, E.

    2000-01-01

    The objective of this work is to define improved 3-D core calculation methods based on the transport theory. These methods can be particularly useful and lead to more precise computations in areas of the core where anisotropy and steep flux gradients occur, especially near interface and boundary conditions and in regions of high heterogeneity (bundle with absorbent rods). In order to apply the transport theory a new method for calculating reflector constants has been developed, since traditional methods were only suited for 2-group diffusion core calculations and could not be extrapolated to transport calculations. In this thesis work, the new method for obtaining reflector constants is derived regardless of the number of energy groups and of the operator used. The core calculations results using the reflector constants thereof obtained have been validated on the EDF's power reactor Saint Laurent B1 with MOX loading. The advantages of a 3-D core transport calculation scheme have been highlighted as opposed to diffusion methods; there are a considerable number of significant effects and potential advantages to be gained in rod worth calculations for instance. These preliminary results obtained with on particular cycle will have to be confirmed by more systematic analysis. Accidents like MSLB (main steam line break) and LOCA (loss of coolant accident) should also be investigated and constitute challenging situations where anisotropy is high and/or flux gradients are steep. This method is now being validated for others EDF's PWRs' reactors, as well as for experimental reactors and other types of commercial reactors. (author)

  9. Thermal diffusion and separation of isotopes; Diffusion thermique et separation d'isotopes

    Energy Technology Data Exchange (ETDEWEB)

    Fournier, Andre

    1944-03-30

    After a review of the various processes used to separate isotopes or at least to obtain mixes with a composition different from the natural proportion, this research addresses the use of thermal diffusion. The author reports a theoretical study of gas thermal diffusion and of the Clusius-Dickel method. In the second part, he reports the enrichment of methane with carbon-13, and of ammoniac with nitrogen-15. The next part reports the experimental study of thermal diffusion of liquids and solutions, and the enrichment of carbon tetra-chloride with chlorine-37. The author then proposes an overview of theories of thermal diffusion in liquid phase (hydrodynamic theory, kinetic theory, theory of caged molecules)

  10. A simple method for calculation of the hydrogen diffusion in composite materials

    International Nuclear Information System (INIS)

    Paraschiv, M.C.; Paraschiv, A.; Grecu, V. V.

    2008-01-01

    A method for calculating the diffusion of various chemical species in composite materials when the material compounds can not be described as a function of the position coordinate in every point has been proposed. The method can be applied only for such systems in which a quasi-continuous presence of every component can be defined in every arbitrary region. Since the complete random distribution of the boundaries between the components will influence the diffusion process, the continuity equation associated to the diffusion problem was extended for arbitrary volumes that keep the volume concentration of every component of the alloy as the entire material volume. Its consistency with the Fick's second law was also proved. To visualise the differences of hydrogen migration in a thermal gradient inside the TRIGA fuels, arising as a result of increasing the uranium content from ∼ 10% wt. U to ∼ 45% wt. U in the TRIGA U-ZrH δ alloy, the method has been applied for the two concentrations of uranium. To this aim, the assumption that the rate-controlling parameter of hydrogen diffusion is the dissociation equilibrium pressure of hydrogen in zirconium hydride has been used. The results show significant differences of both hydrogen distribution and the kinetics of hydrogen migration in a thermal gradient for the two cases analysed. (authors)

  11. A convenient method for calculation of ionic diffusion coefficients for accurate selected ion flow tube mass spectrometry, SIFT-MS

    Science.gov (United States)

    Dryahina, K.; Spanel, P.

    2005-07-01

    A method to calculate diffusion coefficients of ions important for the selected ion flow tube mass spectrometry, SIFT-MS, is presented. The ions, on which this method is demonstrated, include the SIFT-MS precursors H3O+(H2O)0,1,2,3, NO.+(H2O)0,1,2 and O2+ and the product ions relevant to analysis of breath trace metabolites ammonia (NH3+(H2O)0,1,2, NH4+(H2O)0,1,2), acetaldehyde (C2H4OH+(H2O)0,1,2), acetone (CH3CO+, (CH3)2CO+, (CH3)2COH+(H2O)0,1, (CH3)2CO.NO+), ethanol (C2H5OHH+(H2O)0,1,2) and isoprene (C5H7+, C5H8+, C5H9+). Theoretical model of the (12, 4) potential for interaction between the ions and the helium atoms is used, with the repulsive part approximated by the mean hard-sphere cross section and the attractive part describing ion-induced dipole interactions. The reduced zero-field mobilities at 300 K are calculated using the Viehland and Mason theory [L.A. Viehland, S.L. Lin, E.A. Mason, At. Data Nucl. Data Tables, 60 (1995) 37-95], parameterised by a simple formula as a function of the mean hard-sphere cross section, and converted to diffusion coefficients using the Einstein relation. The method is tested on a set of experimental data for simple ions and cluster ions.

  12. Theory of charge transport in diffusive normal metal conventional superconductor point contacts

    NARCIS (Netherlands)

    Tanaka, Y.; Golubov, Alexandre Avraamovitch; Kashiwaya, S.

    2003-01-01

    Tunneling conductance in diffusive normal (DN) metal/insulator/s-wave superconductor junctions is calculated for various situations by changing the magnitudes of the resistance and Thouless energy in DN and the transparency of the insulating barrier. The generalized boundary condition introduced by

  13. Neutron transport. Physics and calculation of nuclear reactors with applications to pressurized water reactors and fast neutron reactors. 2 ed.

    International Nuclear Information System (INIS)

    Bussac, J.; Reuss, P.

    1985-01-01

    This book presents the main physical bases of neutron theory and nuclear reactor calculation. 1) Interactions of neutrons with matter and basic principles of neutron transport; 2) Neutron transport in homogeneous medium and the neutron field: kinetic behaviour, slowing-down, resonance absorption, diffusion equation, processing methods; 3) Theory of a reactor constituted with homogeneous zones: critical condition, kinetics, separation of variables, calculation and neutron balance of the fundamental mode, one-group and multigroup theories; 4) Study of heterogeneous cell lattices: fast fission factor, resonance absorption, thermal output factor, diffusion coefficient, computer codes; 5) Operation and control of reactors: perturbation theory, reactivity, fuel properties evolution, poisoning by fission products, calculation of a reactor and fuel management; 6) Study of some types of reactors: PWR and fast breeder reactors, the main reactor types of the present French program [fr

  14. Coarse-mesh method for multidimensional, mixed-lattice diffusion calculations

    International Nuclear Information System (INIS)

    Dodds, H.L. Jr.; Honeck, H.C.; Hostetler, D.E.

    1977-01-01

    A coarse-mesh finite difference method has been developed for multidimensional, mixed-lattice reactor diffusion calculations, both statics and kinetics, in hexagonal geometry. Results obtained with the coarse-mesh (CM) method have been compared with a conventional mesh-centered finite difference method and with experiment. The results of this comparison indicate that the accuracy of the CM method for highly heterogeneous (mixed) lattices using one point per hexagonal mesh element (''hex'') is about the same as the conventional method with six points per hex. Furthermore, the computing costs (i.e., central processor unit time and core storage requirements) of the CM method with one point per hex are about the same as the conventional method with one point per hex

  15. Ab initio theory and calculations of X-ray spectra

    International Nuclear Information System (INIS)

    Rehr, J.J.; Kas, J.J.; Prange, M.P.; Sorini, A.P.; Takimoto, Y.; Vila, F.

    2009-01-01

    There has been dramatic progress in recent years both in the calculation and interpretation of various x-ray spectroscopies. However, current theoretical calculations often use a number of simplified models to account for many-body effects, in lieu of first principles calculations. In an effort to overcome these limitations we describe in this article a number of recent advances in theory and in theoretical codes which offer the prospect of parameter free calculations that include the dominant many-body effects. These advances are based on ab initio calculations of the dielectric and vibrational response of a system. Calculations of the dielectric function over a broad spectrum yield system dependent self-energies and mean-free paths, as well as intrinsic losses due to multielectron excitations. Calculations of the dynamical matrix yield vibrational damping in terms of multiple-scattering Debye-Waller factors. Our ab initio methods for determining these many-body effects have led to new, improved, and broadly applicable x-ray and electron spectroscopy codes. (authors)

  16. Passive Rocket Diffuser Theory: A Re-Examination of Minimum Second Throat Size

    Science.gov (United States)

    Jones, Daniel R.

    2016-01-01

    Second-throat diffusers serve to isolate rocket engines from the effects of ambient back pressure during testing without using active control systems. Among the most critical design parameters is the relative area of the diffuser throat to that of the nozzle throat. A smaller second throat is generally desirable because it decreases the stagnation-to-ambient pressure ratio the diffuser requires for nominal operation. There is a limit, however. Below a certain size, the second throat can cause pressure buildup within the diffuser and prevent it from reaching the start condition that protects the nozzle from side-load damage. This paper presents a method for improved estimation of the minimum second throat area which enables diffuser start. The new 3-zone model uses traditional quasi-one-dimensional compressible flow theory to approximate the structure of two distinct diffuser flow fields observed in Computational Fluid Dynamics (CFD) simulations and combines them to provide a less-conservative estimate of the second throat size limit. It is unique among second throat sizing methods in that it accounts for all major conical nozzle and second throat diffuser design parameters within its limits of application. The performance of the 3-zone method is compared to the historical normal shock and force balance methods, and verified against a large number of CFD simulations at specific heat ratios of 1.4 and 1.25. Validation is left as future work, and the model is currently intended to function only as a first-order design tool.

  17. Fission barrier theory and its application to the calculation of actinide neutron cross-sections

    International Nuclear Information System (INIS)

    Lynn, J.E.

    1980-01-01

    The lectures discuss the possibilities and realisations of applying nuclear fission theory to the calculation of unknown nuclear data required for applications, principally in the nuclear power field. A brief description of the fundamentals of fission theory, the nature of the potential energy surface in the deformation plane, and of the inertial tensor, is given, and the accuracy of the theoretical calculations is discussed. It is concluded that it is impracticable to obtain required quantities such as neutron cross-sections from such fundamental calculations at present. On the other hand the fundamental theory reveals a wealth of phenomenological aspects of the fission process which can be incorporated into nuclear reaction theory. It is then shown how reaction theory thus extended to take correct account of the structured (''double-humped'') fission barrier can be used to parametrise the barrier by analysis of experimental data, and subsequently to calculate new data. Descriptions of computer programmes and illustrations of the application of the methods to actual physical examples are included in this account. (author)

  18. Modelling of monovacancy diffusion in W over wide temperature range

    International Nuclear Information System (INIS)

    Bukonte, L.; Ahlgren, T.; Heinola, K.

    2014-01-01

    The diffusion of monovacancies in tungsten is studied computationally over a wide temperature range from 1300 K until the melting point of the material. Our modelling is based on Molecular Dynamics technique and Density Functional Theory. The monovacancy migration barriers are calculated using nudged elastic band method for nearest and next-nearest neighbour monovacancy jumps. The diffusion pre-exponential factor for monovacancy diffusion is found to be two to three orders of magnitude higher than commonly used in computational studies, resulting in attempt frequency of the order 10 15 Hz. Multiple nearest neighbour jumps of monovacancy are found to play an important role in the contribution to the total diffusion coefficient, especially at temperatures above 2/3 of T m , resulting in an upward curvature of the Arrhenius diagram. The probabilities for different nearest neighbour jumps for monovacancy in W are calculated at different temperatures

  19. Calculations of radiation levels during reactor operations for safeguard inspections

    International Nuclear Information System (INIS)

    Sobhy, M.

    1996-01-01

    When an internal core spent fuel storage is used in the shield tank to accommodate a large number of spent fuel baskets, physical calculations are performed to determine the number of these spent fuel elements which can be accommodated and still maintain the gamma activity outside under the permissible limit. The corresponding reactor power level is determined. The radioactivity calculations are performed for this internal storage at different axial levels to avoid the criticality of the reactor core. Transport theory is used in calculations based on collision probability for multi group cell calculations. Diffusion theory is used in three dimensions in the core calculations. The nuclear fuel history is traced and radioactive decay is calculated, since reactor fission products are very sensitive to power level. The radioactivity is calculated with a developed formula based on fuel basket loading integrity. (author)

  20. Evaluation for the models of neutron diffusion theory in terms of power density distributions of the HTTR

    International Nuclear Information System (INIS)

    Takamatsu, Kuniyoshi; Shimakawa, Satoshi; Nojiri, Naoki; Fujimoto, Nozomu

    2003-10-01

    In the case of evaluations for the highest temperature of the fuels in the HTTR, it is very important to expect the power density distributions accurately; therefore, it is necessary to improve the analytical model with the neutron diffusion and the burn-up theory. The power density distributions are analyzed in terms of two models, the one mixing the fuels and the burnable poisons homogeneously and the other modeling them heterogeneously. Moreover these analytical power density distributions are compared with the ones derived from the gross gamma-ray measurements and the Monte Carlo calculational code with continuous energy. As a result the homogeneous mixed model isn't enough to expect the power density distributions of the core in the axial direction; on the other hand, the heterogeneous model improves the accuracy. (author)

  1. A nonequilibrium simulation method for calculating tracer diffusion coefficients of small solutes in n-alkane liquids and polymers

    NARCIS (Netherlands)

    van der Vegt, N.F.A.; Briels, Willem J.; Wessling, Matthias; Strathmann, H.

    1998-01-01

    The tracer diffusion coefficients of methane in n-alkane liquids of increasing chain length were calculated by measuring the friction from short time nonequilibrium molecular dynamics simulations. The frictional constant was calculated from the exponentially decaying distance between two methane

  2. Accurate Anharmonic Zero-Point Energies for Some Combustion-Related Species from Diffusion Monte Carlo.

    Science.gov (United States)

    Harding, Lawrence B; Georgievskii, Yuri; Klippenstein, Stephen J

    2017-06-08

    Full-dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion-related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic zero-point energies. The resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower-level electronic structure methods (B3LYP and MP2).

  3. Hydrodynamic theory of convective transport across a dynamically stabilized diffuse boundary layer

    International Nuclear Information System (INIS)

    Gerhauser, H.

    1983-09-01

    The diffuse boundary layer between miscible liquids is subject to Rayleigh-Taylor instabilities if the heavy fluid is supported by the light one. The resulting rapid interchange of the liquids can be suppressed by enforcing vertical oscillations on the whole system. This dynamic stabilization is incomplete and produces some peculiar novel transport phenomena such as decay off the density profile into several steps, periodic peeling of density sheets of the boundary layer and the appearance of steady vortex flow. The theory presented in this paper identifies the basic mechanism as formation of convective cells leading to enhanced diffusion, and explains previous experimental results with water and ZnJ 2 -solutions. A nonlinear treatment of the stationary convective flow problem gives the saturation amplitude of the ground mode and provides an upper bound for the maximum convective transport. The hydrodynamic model can be used for visualizing similar transport processes in the plasma of toroidal confinement devices such as sawtooth oscillations in soft disruptions of tokamak discharges and anomalous diffusion by excitation of convective cells. The latter process is investigated here in some detail, leading to the result that the maximum possible transport is of the order of Bohm diffusion. (orig.)

  4. Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations.

    Science.gov (United States)

    Lutnaes, Ola B; Teale, Andrew M; Helgaker, Trygve; Tozer, David J; Ruud, Kenneth; Gauss, Jürgen

    2009-10-14

    An accurate set of benchmark rotational g tensors and magnetizabilities are calculated using coupled-cluster singles-doubles (CCSD) theory and coupled-cluster single-doubles-perturbative-triples [CCSD(T)] theory, in a variety of basis sets consisting of (rotational) London atomic orbitals. The accuracy of the results obtained is established for the rotational g tensors by careful comparison with experimental data, taking into account zero-point vibrational corrections. After an analysis of the basis sets employed, extrapolation techniques are used to provide estimates of the basis-set-limit quantities, thereby establishing an accurate benchmark data set. The utility of the data set is demonstrated by examining a wide variety of density functionals for the calculation of these properties. None of the density-functional methods are competitive with the CCSD or CCSD(T) methods. The need for a careful consideration of vibrational effects is clearly illustrated. Finally, the pure coupled-cluster results are compared with the results of density-functional calculations constrained to give the same electronic density. The importance of current dependence in exchange-correlation functionals is discussed in light of this comparison.

  5. Can slow-diffusing solute atoms reduce vacancy diffusion in advanced high-temperature alloys?

    International Nuclear Information System (INIS)

    Goswami, Kamal Nayan; Mottura, Alessandro

    2014-01-01

    The high-temperature mechanical properties of precipitate-strengthened advanced alloys can be heavily influenced by adjusting chemical composition. The widely-accepted argument within the community is that, under certain temperature and loading conditions, plasticity occurs only in the matrix, and dislocations have to rely on thermally-activated climb mechanisms to overcome the barriers to glide posed by the hard precipitates. This is the case for γ′-strengthened Ni-based superalloys. The presence of dilute amounts of slow-diffusing solute atoms, such as Re and W, in the softer matrix phase is thought to reduce plasticity by retarding the climb of dislocations at the interface with the hard precipitate phase. One hypothesis is that the presence of these solutes must hinder the flow of vacancies, which are essential to the climb process. In this work, density functional theory calculations are used to inform two analytical models to describe the effect of solute atoms on the diffusion of vacancies. Results suggest that slow-diffusing solute atoms are not effective at reducing the diffusion of vacancies in these systems

  6. Cooperative learning of neutron diffusion and transport theories

    International Nuclear Information System (INIS)

    Robinson, Michael A.

    1999-01-01

    A cooperative group instructional strategy is being used to teach a unit on neutron transport and diffusion theory in a first-year-graduate level, Reactor Theory course that was formerly presented in the traditional lecture/discussion style. Students are divided into groups of two or three for the duration of the unit. Class meetings are divided into traditional lecture/discussion segments punctuated by cooperative group exercises. The group exercises were designed to require the students to elaborate, summarize, or practice the material presented in the lecture/discussion segments. Both positive interdependence and individual accountability are fostered by adjusting individual grades on the unit exam by a factor dependent upon group achievement. Group collaboration was also encouraged on homework assignments by assigning each group a single grade on each assignment. The results of the unit exam have been above average in the two classes in which the cooperative group method was employed. In particular, the problem solving ability of the students has shown particular improvement. Further,the students felt that the cooperative group format was both more educationally effective and more enjoyable than the lecture/discussion format

  7. The calculation of isotopic partition function ratios by a perturbation theory technique

    International Nuclear Information System (INIS)

    Singh, G.; Wolfsberg, M.

    1975-01-01

    The vibrational Hamiltonian of a molecule in the harmonic approximation, H = (1/2) Σ (g/subi/jp/subi/p/subj/ + f/subi/jq/subi/q/subj/), has been divided into a diagonal part (terms with i=j) and an off-diagonal part (inot-equalj), which is regarded as the perturbation. The vibrational partition function of the molecule is then calculated by Schwinger perturbation theory as the partition function of the unperturbed problem, corresponding to a collection of oscillators with frequencies 2πν/subi/' = (f/subi/ig/subi/i)/sup 1 / 2 /, plus perturbation correction terms which are calculated to second order. With the usual assumptions of isotope effect calculations that the molecular translations and rotations are classical and separable from the vibrations, the perturbation formulation of the vibrational partition function is easily transformed into a perturbation theory formulation of (reduced) isotopic partition function ratios. If, for example, the molecular potential function is expressed in terms of the displacements of bond stretches and bond angle bends from their respective equilibrium values, the unperturbed partition function ratio corresponds to the isotope effect expected for noninteracting bond-stretch and bond-angle-bend oscillators. Detailed comparison is made for a number of molecular systems of perturbation theory calculations of partition functions and isotopic partition function ratios with exact calculations carried out by actually obtaining the normal mode vibrational frequencies of the vibrational Hamiltonian. Good agreement is found. The utility of the perturbation theory formulation resides in the fact that it permits one to look at isotope effects in a very simple manner; some demonstrations are given

  8. Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients

    Energy Technology Data Exchange (ETDEWEB)

    Ringholm, Magnus; Ruud, Kenneth [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø – The Arctic University of Norway, 9037 Tromsø (Norway); Bast, Radovan [Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, AlbaNova University Center, S-10691 Stockholm (Sweden); PDC Center for High Performance Computing, Royal Institute of Technology, S-10044 Stockholm (Sweden); Oggioni, Luca [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø – The Arctic University of Norway, 9037 Tromsø (Norway); Department of Physics G. Occhialini, University of Milano Bicocca, Piazza della scienza 3, 20126 Milan (Italy); Ekström, Ulf [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, 0315 Oslo (Norway)

    2014-10-07

    We present the first analytic calculations of the geometrical gradients of the first hyperpolarizability tensors at the density-functional theory (DFT) level. We use the analytically calculated hyperpolarizability gradients to explore the importance of electron correlation effects, as described by DFT, on hyper-Raman spectra. In particular, we calculate the hyper-Raman spectra of the all-trans and 11-cis isomers of retinal at the Hartree-Fock (HF) and density-functional levels of theory, also allowing us to explore the sensitivity of the hyper-Raman spectra on the geometrical characteristics of these structurally related molecules. We show that the HF results, using B3LYP-calculated vibrational frequencies and force fields, reproduce the experimental data for all-trans-retinal well, and that electron correlation effects are of minor importance for the hyper-Raman intensities.

  9. Some questions of using coding theory and analytical calculation methods on computers

    International Nuclear Information System (INIS)

    Nikityuk, N.M.

    1987-01-01

    Main results of investigations devoted to the application of theory and practice of correcting codes are presented. These results are used to create very fast units for the selection of events registered in multichannel detectors of nuclear particles. Using this theory and analytical computing calculations, practically new combination devices, for example, parallel encoders, have been developed. Questions concerning the creation of a new algorithm for the calculation of digital functions by computers and problems of devising universal, dynamically reprogrammable logic modules are discussed

  10. Analysis of current diffusive ballooning mode

    International Nuclear Information System (INIS)

    Yagi, M.; Azumi, M.; Itoh, K.; Itoh, S.; Fukuyama, A.

    1993-04-01

    The current diffusive ballooning mode is analysed in the tokamak plasma. This mode is destabilized by the current diffusivity (i.e., the electron viscosity) and stabilized by the thermal conductivity and ion viscosity. By use of the ballooning transformation, the eigenmode equation is solved. Analytic solution is obtained by the strong ballooning limit. Numerical calculation is also performed to confirm the analytic theory. The growth rate of the mode and the mode structure are analysed. The stability boundary is derived in terms of the current diffusivity, thermal conductivity, ion viscosity and the pressure gradient for the given shear parameter. This result is applied to express the thermal conductivity in terms of the pressure gradient, magnetic configurational parameters (such as the safety factor, shear and aspect ratio) and the Prandtl numbers. (author)

  11. A coupled diffusion-transport computational method and its application for the determination of space dependent angular flux distributions at a cold neutron source

    International Nuclear Information System (INIS)

    Turgut, M.H.

    1985-01-01

    A fast calculation program ''BRIDGE'' was developed for the calculation of a Cold Neutron Source (CNS) at a radial beam tube of the FRG-I reactor, which couples a total assembly diffusion calculation to a transport calculation for a certain subregion. For the coupling flux and current boundary values at the common surfaces are taken from the diffusion calculation and are used as driving conditions in the transport calculation. 'Equivalence Theorie' is used for the transport feedback effect on the diffusion calculation to improve the consistency of the boundary values. The optimization of a CNS for maximizing the subthermal flux in the wavelength range 4 - 6 A is discussed. (orig.) [de

  12. Discrete nodal integral transport-theory method for multidimensional reactor physics and shielding calculations

    International Nuclear Information System (INIS)

    Lawrence, R.D.; Dorning, J.J.

    1980-01-01

    A coarse-mesh discrete nodal integral transport theory method has been developed for the efficient numerical solution of multidimensional transport problems of interest in reactor physics and shielding applications. The method, which is the discrete transport theory analogue and logical extension of the nodal Green's function method previously developed for multidimensional neutron diffusion problems, utilizes the same transverse integration procedure to reduce the multidimensional equations to coupled one-dimensional equations. This is followed by the conversion of the differential equations to local, one-dimensional, in-node integral equations by integrating back along neutron flight paths. One-dimensional and two-dimensional transport theory test problems have been systematically studied to verify the superior computational efficiency of the new method

  13. A Multi-Element Diffuser Augmented Wind Turbine

    Directory of Open Access Journals (Sweden)

    Søren Hjort

    2014-05-01

    Full Text Available A new class of diffuser augmented wind turbines (DAWTs is presented. The new diffuser concept exploits aero-dynamic principles for the creation of high-lift airfoil configurations known from the aircraft industry. Combining this with our objective of obtaining a compact power-efficient design has enabled creation of a family of DAWT designs with energy capture potentials which exceed the power efficiency based on the diffuser exit area by 50%. The paper presents the 1D momentum theory governing the DAWTs, and discusses upper limits for power extraction, similar to the Betz limit applicable for bare Horizontal-Axis Wind Turbines (HAWTs. Inviscid axisymmetric panel code calculations are then used to drive the diffuser design towards higher power coefficients. Axisymmetric actuator disk Navier-Stokes calculations reveal the types of stall that inhibit the functionality of the ideal inviscid optimum, leading the design towards the new class of DAWTs. DAWT performance has been differently measured over time, creating confusion. Proper comparison with performance of existing DAWT designs is therefore emphasized. This involves reference to established literature results, and recalculation of earlier DAWT designs in an attempt to project all results onto a common metric.

  14. Stieltjes-moment-theory technique for calculating resonance width's

    International Nuclear Information System (INIS)

    Hazi, A.U.

    1978-12-01

    A recently developed method for calculating the widths of atomic and molecular resonances is reviewed. The method is based on the golden-rule definition of the resonance width, GAMMA(E). The method uses only square-integrable, L 2 , basis functions to describe both the resonant and the non-resonant parts of the scattering wave function. It employs Stieltjes-moment-theory techniques to extract a continuous approximation for the width discrete representation of the background continuum. Its implementation requires only existing atomic and molecular structure codes. Many-electron effects, such as correlation and polarization, are easily incorporated into the calculation of the width via configuration interaction techniques. Once the width, GAMMA(E), has been determined, the energy shift can be computed by a straightforward evaluation of the required principal-value integral. The main disadvantage of the method is that it provides only the total width of a resonance which decays into more than one channel in a multichannel problem. A review of the various aspects of the theory is given first, and then representative results that have been obtained with this method for several atomic and molecular resonances are discussed. 28 references, 3 figures, 4 tables

  15. Applicability of the Taylor-Green-Kubo formula in particle diffusion theory

    International Nuclear Information System (INIS)

    Shalchi, A.

    2011-01-01

    Diffusion coefficients of particles can be defined as time integrals over velocity correlation functions, or as mean square displacements divided by time. In the present paper it is demonstrated that these two definitions are not equivalent. An exact relation between mean square displacements and velocity correlations is derived. As an example of the applicability of these results so-called drift coefficients of energetic particles are discussed. It is explained why different previous approaches in drift theory provided contradicting results.

  16. Migration mechanisms and diffusion barriers of vacancies in Ga2O3

    Science.gov (United States)

    Kyrtsos, Alexandros; Matsubara, Masahiko; Bellotti, Enrico

    2017-06-01

    We employ the nudged elastic band and the dimer methods within the standard density functional theory (DFT) formalism to study the migration of the oxygen and gallium vacancies in the monoclinic structure of β -Ga2O3 . We identify all the first nearest neighbor paths and calculate the migration barriers for the diffusion of the oxygen and gallium vacancies. We also identify the metastable sites of the gallium vacancies which are critical for the diffusion of the gallium atoms. The migration barriers for the diffusion of the gallium vacancies are lower than the migration barriers for oxygen vacancies by 1 eV on average, suggesting that the gallium vacancies are mobile at lower temperatures. Using the calculated migration barriers we estimate the annealing temperature of these defects within the harmonic transition state theory formalism, finding excellent agreement with the observed experimental annealing temperatures. Finally, we suggest the existence of percolation paths which enable the migration of the species without utilizing all the migration paths of the crystal.

  17. Shear viscosity and spin-diffusion coefficient of a two-dimensional Fermi gas

    DEFF Research Database (Denmark)

    Bruun, Georg

    2012-01-01

    Using kinetic theory, we calculate the shear viscosity and the spin-diffusion coefficient as well as the associated relaxation times for a two-component Fermi gas in two dimensions, as a function of temperature, coupling strength, polarization, and mass ratio of the two components. It is demonstr......Using kinetic theory, we calculate the shear viscosity and the spin-diffusion coefficient as well as the associated relaxation times for a two-component Fermi gas in two dimensions, as a function of temperature, coupling strength, polarization, and mass ratio of the two components....... It is demonstrated that the minimum value of the viscosity decreases with the mass ratio, since Fermi blocking becomes less efficient. We furthermore analyze recent experimental results for the quadrupole mode of a two-dimensional gas in terms of viscous damping, obtaining a qualitative agreement using no fitting...

  18. Advances in computational methods for Quantum Field Theory calculations

    NARCIS (Netherlands)

    Ruijl, B.J.G.

    2017-01-01

    In this work we describe three methods to improve the performance of Quantum Field Theory calculations. First, we simplify large expressions to speed up numerical integrations. Second, we design Forcer, a program for the reduction of four-loop massless propagator integrals. Third, we extend the R*

  19. Effect of upstream ULF waves on the energetic ion diffusion at the earth's foreshock: Theory, Simulation, and Observations

    Science.gov (United States)

    Otsuka, F.; Matsukiyo, S.; Kis, A.; Hada, T.

    2017-12-01

    Spatial diffusion of energetic particles is an important problem not only from a fundamental physics point of view but also for its application to particle acceleration processes at astrophysical shocks. Quasi-linear theory can provide the spatial diffusion coefficient as a function of the wave turbulence spectrum. By assuming a simple power-law spectrum for the turbulence, the theory has been successfully applied to diffusion and acceleration of cosmic rays in the interplanetary and interstellar medium. Near the earth's foreshock, however, the wave spectrum often has an intense peak, presumably corresponding to the upstream ULF waves generated by the field-aligned beam (FAB). In this presentation, we numerically and theoretically discuss how the intense ULF peak in the wave spectrum modifies the spatial parallel diffusion of energetic ions. The turbulence is given as a superposition of non-propagating transverse MHD waves in the solar wind rest frame, and its spectrum is composed of a piecewise power-law spectrum with different power-law indices. The diffusion coefficients are then estimated by using the quasi-linear theory and test particle simulations. We find that the presence of the ULF peak produces a concave shape of the diffusion coefficient when it is plotted versus the ion energy. The results above are used to discuss the Cluster observations of the diffuse ions at the Earth's foreshock. Using the density gradients of the energetic ions detected by the Cluster spacecraft, we determine the e-folding distances, equivalently, the spatial diffusion coefficients, of ions with their energies from 10 to 32 keV. The observed e-folding distances are significantly smaller than those estimated in the past statistical studies. This suggests that the particle acceleration at the foreshock can be more efficient than considered before. Our test particle simulation explains well the small estimate of the e-folding distances, by using the observed wave turbulence spectrum

  20. Development of perturbation theory expressions for the evaluation of reactivity effects and sensitivity coefficient of reactivity effect to the group cross-sections on the basis of improved coarse mesh method for 3D diffusion problem

    International Nuclear Information System (INIS)

    Seregin, A.S.

    2000-01-01

    In the paper the formulae for perturbation theory functionals calculation are given and equations are based on improved coarse mesh discretization of diffusion problem in 3-dimensional geometry (Hex-Z). Expressions for the reactivity effect components and reactivity coefficients, written in the framework of the first order perturbation theory, are presented. On this basis the formulae for estimation of the sensitivity coefficients of different reactivity effects group cross-sections were derived. Expressions for the reactivity effect and its components obtained in the framework of the strict perturbation theory, are also presented in the paper. (author)

  1. Application of γ field theory based calculation method to the monitoring of mine nuclear radiation environment

    International Nuclear Information System (INIS)

    Du Yanjun; Liu Qingcheng; Liu Hongzhang; Qin Guoxiu

    2009-01-01

    In order to find the feasibility of calculating mine radiation dose based on γ field theory, this paper calculates the γ radiation dose of a mine by means of γ field theory based calculation method. The results show that the calculated radiation dose is of small error and can be used to monitor mine environment of nuclear radiation. (authors)

  2. Cost calculation in agricultural enterprises in theory and practice

    Directory of Open Access Journals (Sweden)

    Wojciech Ziętara

    2009-01-01

    Full Text Available The article is dedicated to evolution of the production costs calculation theory in agriculture from the second half of XVIII century till present times. The author emphasized long lasting dispute among the economists about usefulness of the full account of unit costs of production in evaluation of production profitability. Moreover, utility of the part-costs account in evaluation of production competitiveness, as well as their value in evaluation of the production processes and structure (using optimisation methods was analysed. Additionally article describes current problems of cost calculation in agriculture.

  3. A NEM diffusion code for fuel management and time average core calculation

    International Nuclear Information System (INIS)

    Mishra, Surendra; Ray, Sherly; Kumar, A.N.

    2005-01-01

    A computer code based on Nodal expansion method has been developed for solving two groups three dimensional diffusion equation. This code can be used for fuel management and time average core calculation. Explicit Xenon and fuel temperature estimation are also incorporated in this code. TAPP-4 phase-B physics experimental results were analyzed using this code and a code based on FD method. This paper gives the comparison of the observed data and the results obtained with this code and FD code. (author)

  4. A multislice theory of electron inelastic scattering in a solid

    International Nuclear Information System (INIS)

    Wang, Z.L.

    1989-01-01

    A multislice theory is proposed to solve Yoshioka's coupling equations for elastic and inelastic scattered high-energy electrons in a solid. This method is capable, in principle, of including the non-periodic crystal structures and the electron multiple scattering among all the excited states in the calculations. It is proved that the proposed theory for calculating the energy-filtered inelastic images, based on the physical optics approach, is equivalent to the quantum-mechanical theory under some approximations. The basic theory of simulating the energy-filtered inelastic image of core-shell losses and thermal diffuse scattering is outlined. (orig.)

  5. One-velocity neutron diffusion calculations based on a two-group reactor model

    Energy Technology Data Exchange (ETDEWEB)

    Bingulac, S; Radanovic, L; Lazarevic, B; Matausek, M; Pop-Jordanov, J [Boris Kidric Institute of Nuclear Sciences, Vinca, Belgrade (Yugoslavia)

    1965-07-01

    Many processes in reactor physics are described by the energy dependent neutron diffusion equations which for many practical purposes can often be reduced to one-dimensional two-group equations. Though such two-group models are satisfactory from the standpoint of accuracy, they require rather extensive computations which are usually iterative and involve the use of digital computers. In many applications, however, and particularly in dynamic analyses, where the studies are performed on analogue computers, it is preferable to avoid iterative calculations. The usual practice in such situations is to resort to one group models, which allow the solution to be expressed analytically. However, the loss in accuracy is rather great particularly when several media of different properties are involved. This paper describes a procedure by which the solution of the two-group neutron diffusion. equations can be expressed analytically in the form which, from the computational standpoint, is as simple as the one-group model, but retains the accuracy of the two-group treatment. In describing the procedure, the case of a multi-region nuclear reactor of cylindrical geometry is treated, but the method applied and the results obtained are of more general application. Another approach in approximate solution of diffusion equations, suggested by Galanin is applicable only in special ideal cases.

  6. Diffusing Best Practices

    DEFF Research Database (Denmark)

    Pries-Heje, Jan; Baskerville, Richard

    2014-01-01

    approach. The study context is a design case in which an organization desires to diffuse its best practices across different groups. The design goal is embodied in organizational mechanisms to achieve this diffusion. The study used Theory of Planned Behavior (TPB) as a kernel theory. The artifacts...... resulting from the design were two-day training workshops conceptually anchored to TBP. The design theory was evaluated through execution of eight diffusion workshops involving three different groups in the same company. The findings indicate that the match between the practice and the context materialized...... that the behavior will be effective). These two factors were especially critical if the source context of the best practice is qualitatively different from the target context into which the organization is seeking to diffuse the best practice....

  7. Diffuse Optical Tomography for Brain Imaging: Theory

    Science.gov (United States)

    Yuan, Zhen; Jiang, Huabei

    Diffuse optical tomography (DOT) is a noninvasive, nonionizing, and inexpensive imaging technique that uses near-infrared light to probe tissue optical properties. Regional variations in oxy- and deoxy-hemoglobin concentrations as well as blood flow and oxygen consumption can be imaged by monitoring spatiotemporal variations in the absorption spectra. For brain imaging, this provides DOT unique abilities to directly measure the hemodynamic, metabolic, and neuronal responses to cells (neurons), and tissue and organ activations with high temporal resolution and good tissue penetration. DOT can be used as a stand-alone modality or can be integrated with other imaging modalities such as fMRI/MRI, PET/CT, and EEG/MEG in studying neurophysiology and pathology. This book chapter serves as an introduction to the basic theory and principles of DOT for neuroimaging. It covers the major aspects of advances in neural optical imaging including mathematics, physics, chemistry, reconstruction algorithm, instrumentation, image-guided spectroscopy, neurovascular and neurometabolic coupling, and clinical applications.

  8. Diffusion time scales and accretion in the sun

    International Nuclear Information System (INIS)

    Michaud, G.

    1977-01-01

    It is thought that surface abundances in the Sun could be due largely to accretion either of comets or grains, and it has been suggested that if surface convection zones were smaller than is usually indicated by model calculations, accretion would be especially important. Unless the zone immediately below the surface convection zone is sufficiently stable for diffusion to be important, other transport processes, such as turbulence and meridional circulation, more efficient than diffusion, will tend to homogenise the Sun. Diffusion is the slowest of the transport processes and will become important when other transport processes become inoperative. Using diffusion theory the minimum mass of the convection zone can be determined in order that transport processes at the bottom of the zone are not to influence abundances in the convection zone. If diffusion time scales are shorter than the life of the star (Sun) diffusion will modify the abundances in the convection zone. The mass in the convection zone for which diffusion time scales are equal to the life of the star on the main sequence then determines the minimum mass in the convection zone that justifies neglect of transport processes at the bottom of the convection zone. It is calculated here that, for the Sun, this mass is between 3 x 10 -3 and 10 -2 solar mass, and a general explosion is derived for the diffusion time scale as a function of the mass of the convection zone. (U.K.)

  9. Criticality Calculations with MCNP6 - Practical Lectures

    Energy Technology Data Exchange (ETDEWEB)

    Brown, Forrest B. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Monte Carlo Methods, Codes, and Applications (XCP-3); Rising, Michael Evan [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Monte Carlo Methods, Codes, and Applications (XCP-3); Alwin, Jennifer Louise [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Monte Carlo Methods, Codes, and Applications (XCP-3)

    2016-11-29

    These slides are used to teach MCNP (Monte Carlo N-Particle) usage to nuclear criticality safety analysts. The following are the lecture topics: course information, introduction, MCNP basics, criticality calculations, advanced geometry, tallies, adjoint-weighted tallies and sensitivities, physics and nuclear data, parameter studies, NCS validation I, NCS validation II, NCS validation III, case study 1 - solution tanks, case study 2 - fuel vault, case study 3 - B&W core, case study 4 - simple TRIGA, case study 5 - fissile mat. vault, criticality accident alarm systems. After completion of this course, you should be able to: Develop an input model for MCNP; Describe how cross section data impact Monte Carlo and deterministic codes; Describe the importance of validation of computer codes and how it is accomplished; Describe the methodology supporting Monte Carlo codes and deterministic codes; Describe pitfalls of Monte Carlo calculations; Discuss the strengths and weaknesses of Monte Carlo and Discrete Ordinants codes; The diffusion theory model is not strictly valid for treating fissile systems in which neutron absorption, voids, and/or material boundaries are present. In the context of these limitations, identify a fissile system for which a diffusion theory solution would be adequate.

  10. Criticality Calculations with MCNP6 - Practical Lectures

    International Nuclear Information System (INIS)

    Brown, Forrest B.; Rising, Michael Evan; Alwin, Jennifer Louise

    2016-01-01

    These slides are used to teach MCNP (Monte Carlo N-Particle) usage to nuclear criticality safety analysts. The following are the lecture topics: course information, introduction, MCNP basics, criticality calculations, advanced geometry, tallies, adjoint-weighted tallies and sensitivities, physics and nuclear data, parameter studies, NCS validation I, NCS validation II, NCS validation III, case study 1 - solution tanks, case study 2 - fuel vault, case study 3 - B&W core, case study 4 - simple TRIGA, case study 5 - fissile mat. vault, criticality accident alarm systems. After completion of this course, you should be able to: Develop an input model for MCNP; Describe how cross section data impact Monte Carlo and deterministic codes; Describe the importance of validation of computer codes and how it is accomplished; Describe the methodology supporting Monte Carlo codes and deterministic codes; Describe pitfalls of Monte Carlo calculations; Discuss the strengths and weaknesses of Monte Carlo and Discrete Ordinants codes; The diffusion theory model is not strictly valid for treating fissile systems in which neutron absorption, voids, and/or material boundaries are present. In the context of these limitations, identify a fissile system for which a diffusion theory solution would be adequate.

  11. Diffusion-induced bending of thin sheet couples : theory and experiments in Ti-Zr system

    OpenAIRE

    Daruka, I.; Szabo, I.A.; Beke, D.L.; Cserhati, C.; Kodentsov, A.; Loo, van, F.J.J.

    1996-01-01

    Numerical and analytical calculations of concentration and stress distributions of thin-sheet diffusion couples have been carried out as well as the time dependence of the Kirkendall shift, xk, and the curvature has also been determined. It is shown that the concentration distribution is not sensitive to the boundary conditions (bent and planar, constrained, samples) and is influenced mainly by the feeding back effects of stresses (described by the stress term in the genealized diffusion pote...

  12. Benchmark calculations of thermal reaction rates. I - Quantal scattering theory

    Science.gov (United States)

    Chatfield, David C.; Truhlar, Donald G.; Schwenke, David W.

    1991-01-01

    The thermal rate coefficient for the prototype reaction H + H2 yields H2 + H with zero total angular momentum is calculated by summing, averaging, and numerically integrating state-to-state reaction probabilities calculated by time-independent quantum-mechanical scattering theory. The results are very carefully converged with respect to all numerical parameters in order to provide high-precision benchmark results for confirming the accuracy of new methods and testing their efficiency.

  13. Mode coupling theory analysis of electrolyte solutions: Time dependent diffusion, intermediate scattering function, and ion solvation dynamics.

    Science.gov (United States)

    Roy, Susmita; Yashonath, Subramanian; Bagchi, Biman

    2015-03-28

    A self-consistent mode coupling theory (MCT) with microscopic inputs of equilibrium pair correlation functions is developed to analyze electrolyte dynamics. We apply the theory to calculate concentration dependence of (i) time dependent ion diffusion, (ii) intermediate scattering function of the constituent ions, and (iii) ion solvation dynamics in electrolyte solution. Brownian dynamics with implicit water molecules and molecular dynamics method with explicit water are used to check the theoretical predictions. The time dependence of ionic self-diffusion coefficient and the corresponding intermediate scattering function evaluated from our MCT approach show quantitative agreement with early experimental and present Brownian dynamic simulation results. With increasing concentration, the dispersion of electrolyte friction is found to occur at increasingly higher frequency, due to the faster relaxation of the ion atmosphere. The wave number dependence of intermediate scattering function, F(k, t), exhibits markedly different relaxation dynamics at different length scales. At small wave numbers, we find the emergence of a step-like relaxation, indicating the presence of both fast and slow time scales in the system. Such behavior allows an intriguing analogy with temperature dependent relaxation dynamics of supercooled liquids. We find that solvation dynamics of a tagged ion exhibits a power law decay at long times-the decay can also be fitted to a stretched exponential form. The emergence of the power law in solvation dynamics has been tested by carrying out long Brownian dynamics simulations with varying ionic concentrations. The solvation time correlation and ion-ion intermediate scattering function indeed exhibit highly interesting, non-trivial dynamical behavior at intermediate to longer times that require further experimental and theoretical studies.

  14. Multicomponent diffusion in two-temperature magnetohydrodynamics

    International Nuclear Information System (INIS)

    Ramshaw, J.D.; Chang, C.H.

    1996-01-01

    A recent hydrodynamic theory of multicomponent diffusion in multitemperature gas mixtures [J. D. Ramshaw, J. Non-Equilib. Thermodyn. 18, 121 (1993)] is generalized to include the velocity-dependent Lorentz force on charged species in a magnetic field B. This generalization is used to extend a previous treatment of ambipolar diffusion in two-temperature multicomponent plasmas [J. D. Ramshaw and C. H. Chang, Plasma Chem. Plasma Process. 13, 489 (1993)] to situations in which B and the electrical current density are nonzero. General expressions are thereby derived for the species diffusion fluxes, including thermal diffusion, in both single- and two-temperature multicomponent magnetohydrodynamics (MHD). It is shown that the usual zero-field form of the Stefan-Maxwell equations can be preserved in the presence of B by introducing generalized binary diffusion tensors dependent on B. A self-consistent effective binary diffusion approximation is presented that provides explicit approximate expressions for the diffusion fluxes. Simplifications due to the small electron mass are exploited to obtain an ideal MHD description in which the electron diffusion coefficients drop out, resistive effects vanish, and the electric field reduces to a particularly simple form. This description should be well suited for numerical calculations. copyright 1996 The American Physical Society

  15. Analysis of the HTTR with Monte-Carlo and diffusion theory. An IRI-ECN intercomparison

    International Nuclear Information System (INIS)

    De Haas, J.B.M.; Wallerbos, E.J.M.

    2000-09-01

    In the framework of the IAEA Co-ordinated Research Program (CRP) 'Evaluation of HTGR Performance' for the start-up core physics benchmark of the High Temperature Engineering Test Reactor (HTTR) two-group cross section data for a fuel compact lattice and for a two-dimensional R-Z model have been generated for comparison purposes. For this comparison, 5.2% enriched uranium was selected. Furthermore, a simplified core configuration utilising only the selected type of fuel has been analysed with both the Monte Carlo code KENO and with the diffusion theory codes BOLD VENTURE and PANTHER. With a very detailed KENO model of this simplified core, k eff was calculated to be 1.1278±0.0005. Homogenisation of the core region was seen to increase k eff by 0.0340 which can be attributed to streaming of neutrons in the detailed model. The difference in k eff between the homogenised models of KENO and BOLD VENTURE amounts then only,Δk =0.0025. The PANTHER result for this core is k eff = 1. 1251, which is in good agreement with the KENO result. The fully loaded core configuration, with a range of enrichments, has also been analysed with both KENO and BOLD VENTURE. In this case the homogenisation was seen to increase k eff by 0.0375 (streaming effect). In BOLD VENTURE the critical state could be reached by the insertion of the control rods through adding an effective 10 B density over the insertion depth while the streaming of neutrons was accounted for by adjustment of the diffusion coefficient. The generation time and the effective fraction of delayed neutrons in the critical state have been calculated to be 1.11 ms and 0.705 %, respectively. This yields a prompt decay constant at critical of 6.9 s -1 . The analysis with PANTHER resulted in a k eff =1.1595 and a critical control rod setting of 244.5 cm compared to the detailed KENO results of: k eff = 1.1600 and 234.5 cm, again an excellent agreement. 5 refs

  16. Diffusion of Wilson loops

    International Nuclear Information System (INIS)

    Brzoska, A.M.; Lenz, F.; Thies, M.; Negele, J.W.

    2005-01-01

    A phenomenological analysis of the distribution of Wilson loops in SU(2) Yang-Mills theory is presented in which Wilson loop distributions are described as the result of a diffusion process on the group manifold. It is shown that, in the absence of forces, diffusion implies Casimir scaling and, conversely, exact Casimir scaling implies free diffusion. Screening processes occur if diffusion takes place in a potential. The crucial distinction between screening of fundamental and adjoint loops is formulated as a symmetry property related to the center symmetry of the underlying gauge theory. The results are expressed in terms of an effective Wilson loop action and compared with various limits of SU(2) Yang-Mills theory

  17. An Ab Initio and Kinetic Monte Carlo Simulation Study of Lithium Ion Diffusion on Graphene

    Directory of Open Access Journals (Sweden)

    Kehua Zhong

    2017-07-01

    Full Text Available The Li+ diffusion coefficients in Li+-adsorbed graphene systems were determined by combining first-principle calculations based on density functional theory with Kinetic Monte Carlo simulations. The calculated results indicate that the interactions between Li ions have a very important influence on lithium diffusion. Based on energy barriers directly obtained from first-principle calculations for single-Li+ and two-Li+ adsorbed systems, a new equation predicting energy barriers with more than two Li ions was deduced. Furthermore, it is found that the temperature dependence of Li+ diffusion coefficients fits well to the Arrhenius equation, rather than meeting the equation from electrochemical impedance spectroscopy applied to estimate experimental diffusion coefficients. Moreover, the calculated results also reveal that Li+ concentration dependence of diffusion coefficients roughly fits to the equation from electrochemical impedance spectroscopy in a low concentration region; however, it seriously deviates from the equation in a high concentration region. So, the equation from electrochemical impedance spectroscopy technique could not be simply used to estimate the Li+ diffusion coefficient for all Li+-adsorbed graphene systems with various Li+ concentrations. Our work suggests that interactions between Li ions, and among Li ion and host atoms will influence the Li+ diffusion, which determines that the Li+ intercalation dependence of Li+ diffusion coefficient should be changed and complex.

  18. Calculating spectral direct solar irradiance, diffuse and global in Heredia, Costa Rica

    International Nuclear Information System (INIS)

    Wright, Jaime

    2008-01-01

    A spectral model under conditions of clear skies has described the flow of solar irradiation and is verified experimentally in Heredia, Costa Rica. A description of the model is presented by comparing its results with experimental measurements. The model has calculated the spectral flows of the global solar irradiation, direct and diffuse incident on a horizontal surface. Necessary input data include latitude, altitude, surface albedo as characteristics of a locality, and atmospheric characteristics: turbidity, precipitable water vapor, total ozone content and the optical thickness of a particular subject. The results show satisfactory values. (author) [es

  19. Convergence of surface diffusion parameters with model crystal size

    Science.gov (United States)

    Cohen, Jennifer M.; Voter, Arthur F.

    1994-07-01

    A study of the variation in the calculated quantities for adatom diffusion with respect to the size of the model crystal is presented. The reported quantities include surface diffusion barrier heights, pre-exponential factors, and dynamical correction factors. Embedded atom method (EAM) potentials were used throughout this effort. Both the layer size and the depth of the crystal were found to influence the values of the Arrhenius factors significantly. In particular, exchange type mechanisms required a significantly larger model than standard hopping mechanisms to determine adatom diffusion barriers of equivalent accuracy. The dynamical events that govern the corrections to transition state theory (TST) did not appear to be as sensitive to crystal depth. Suitable criteria for the convergence of the diffusion parameters with regard to the rate properties are illustrated.

  20. Formulation of improved basis sets for the study of polymer dynamics through diffusion theory methods.

    Science.gov (United States)

    Gaspari, Roberto; Rapallo, Arnaldo

    2008-06-28

    In this work a new method is proposed for the choice of basis functions in diffusion theory (DT) calculations. This method, named hybrid basis approach (HBA), combines the two previously adopted long time sorting procedure (LTSP) and maximum correlation approximation (MCA) techniques; the first emphasizing contributions from the long time dynamics, the latter being based on the local correlations along the chain. In order to fulfill this task, the HBA procedure employs a first order basis set corresponding to a high order MCA one and generates upper order approximations according to LTSP. A test of the method is made first on a melt of cis-1,4-polyisoprene decamers where HBA and LTSP are compared in terms of efficiency. Both convergence properties and numerical stability are improved by the use of the HBA basis set whose performance is evaluated on local dynamics, by computing the correlation times of selected bond vectors along the chain, and on global ones, through the eigenvalues of the diffusion operator L. Further use of the DT with a HBA basis set has been made on a 71-mer of syndiotactic trans-1,2-polypentadiene in toluene solution, whose dynamical properties have been computed with a high order calculation and compared to the "numerical experiment" provided by the molecular dynamics (MD) simulation in explicit solvent. The necessary equilibrium averages have been obtained by a vacuum trajectory of the chain where solvent effects on conformational properties have been reproduced with a proper screening of the nonbonded interactions, corresponding to a definite value of the mean radius of gyration of the polymer in vacuum. Results show a very good agreement between DT calculations and the MD numerical experiment. This suggests a further use of DT methods with the necessary input quantities obtained by the only knowledge of some experimental values, i.e., the mean radius of gyration of the chain and the viscosity of the solution, and by a suitable vacuum

  1. Diffusion properties of a guiding center plasma in a model electrostatic turbulence

    International Nuclear Information System (INIS)

    Pettini, M.; Vulpiani, A.; Misguich, J.H.; Balescu, R.; De Leener, M.; Orban, J.

    1986-01-01

    Numerical simulations have been performed to calculate the diffusion coefficient of several hundreds of charged particles across a strong magnetic field B, due to a known spectrum of electrostatic fluctuations. The results have been compared with the turbulent diffusion theory proposed by Misguich et al. The equation of motion is solved with a model electrostatic potential. This potential is also the Hamiltonian of this chaotic non-autonomous system: positive Lyapunov exponents are found in qualitative agreement with theoretical predictions. The absolute diffusion coefficients found in two different models exhibit a transition between two scaling regions: a classical scaling at low amplitudes (D ∼ E 2 /B 2 ), and a Bohm scaling at higher amplitudes (D ∼ E/B), in agreement with the predictions for these models. The value of the diffusion coefficient obtained in the isotropic model shows a satisfactory agreement with the theory. The study of the relative diffusion of initially close particles yields a clear quantitative confirmation of the clump effect and of the validity of the theoretical treatment of such nonlinearities. (26 fig, 20 refs)

  2. Nonmonotonic temperature dependence of critical current in diffusive d-wave junctions

    NARCIS (Netherlands)

    Yokoyama, T.; Tanaka, Y.; Golubov, Alexandre Avraamovitch; Asano, Y.

    2006-01-01

    We study the Josephson effect in D/I/DN/I/D junctions, where I, DN, and D denote an insulator, a diffusive normal metal, and a d-wave superconductor, respectively. The Josephson current is calculated based on the quasiclassical Green's function theory with a general boundary condition for

  3. DIF3D: a code to solve one-, two-, and three-dimensional finite-difference diffusion theory problems

    International Nuclear Information System (INIS)

    Derstine, K.L.

    1984-04-01

    The mathematical development and numerical solution of the finite-difference equations are summarized. The report provides a guide for user application and details the programming structure of DIF3D. Guidelines are included for implementing the DIF3D export package on several large scale computers. Optimized iteration methods for the solution of large-scale fast-reactor finite-difference diffusion theory calculations are presented, along with their theoretical basis. The computational and data management considerations that went into their formulation are discussed. The methods utilized include a variant of the Chebyshev acceleration technique applied to the outer fission source iterations and an optimized block successive overrelaxation method for the within-group iterations. A nodal solution option intended for analysis of LMFBR designs in two- and three-dimensional hexagonal geometries is incorporated in the DIF3D package and is documented in a companion report, ANL-83-1

  4. Hamiltonian lattice field theory: Computer calculations using variational methods

    International Nuclear Information System (INIS)

    Zako, R.L.

    1991-01-01

    I develop a variational method for systematic numerical computation of physical quantities -- bound state energies and scattering amplitudes -- in quantum field theory. An infinite-volume, continuum theory is approximated by a theory on a finite spatial lattice, which is amenable to numerical computation. I present an algorithm for computing approximate energy eigenvalues and eigenstates in the lattice theory and for bounding the resulting errors. I also show how to select basis states and choose variational parameters in order to minimize errors. The algorithm is based on the Rayleigh-Ritz principle and Kato's generalizations of Temple's formula. The algorithm could be adapted to systems such as atoms and molecules. I show how to compute Green's functions from energy eigenvalues and eigenstates in the lattice theory, and relate these to physical (renormalized) coupling constants, bound state energies and Green's functions. Thus one can compute approximate physical quantities in a lattice theory that approximates a quantum field theory with specified physical coupling constants. I discuss the errors in both approximations. In principle, the errors can be made arbitrarily small by increasing the size of the lattice, decreasing the lattice spacing and computing sufficiently long. Unfortunately, I do not understand the infinite-volume and continuum limits well enough to quantify errors due to the lattice approximation. Thus the method is currently incomplete. I apply the method to real scalar field theories using a Fock basis of free particle states. All needed quantities can be calculated efficiently with this basis. The generalization to more complicated theories is straightforward. I describe a computer implementation of the method and present numerical results for simple quantum mechanical systems

  5. Hamiltonian lattice field theory: Computer calculations using variational methods

    International Nuclear Information System (INIS)

    Zako, R.L.

    1991-01-01

    A variational method is developed for systematic numerical computation of physical quantities-bound state energies and scattering amplitudes-in quantum field theory. An infinite-volume, continuum theory is approximated by a theory on a finite spatial lattice, which is amenable to numerical computation. An algorithm is presented for computing approximate energy eigenvalues and eigenstates in the lattice theory and for bounding the resulting errors. It is shown how to select basis states and choose variational parameters in order to minimize errors. The algorithm is based on the Rayleigh-Ritz principle and Kato's generalizations of Temple's formula. The algorithm could be adapted to systems such as atoms and molecules. It is shown how to compute Green's functions from energy eigenvalues and eigenstates in the lattice theory, and relate these to physical (renormalized) coupling constants, bound state energies and Green's functions. Thus one can compute approximate physical quantities in a lattice theory that approximates a quantum field theory with specified physical coupling constants. The author discusses the errors in both approximations. In principle, the errors can be made arbitrarily small by increasing the size of the lattice, decreasing the lattice spacing and computing sufficiently long. Unfortunately, the author does not understand the infinite-volume and continuum limits well enough to quantify errors due to the lattice approximation. Thus the method is currently incomplete. The method is applied to real scalar field theories using a Fock basis of free particle states. All needed quantities can be calculated efficiently with this basis. The generalization to more complicated theories is straightforward. The author describes a computer implementation of the method and present numerical results for simple quantum mechanical systems

  6. Decay constants of subcritical system by diffusion theory for two groups

    International Nuclear Information System (INIS)

    Moura Neto, C. de.

    1977-01-01

    The effects of a neutronic pulse applied to a subcritical multiplicative medium are analysed on the basis of the diffusion theory for one and two groups. The decay constants of the system for various values of geometric buckling were determined from the experimental data. A natural uranium-light water lattice was pulsed employing a Texas Nuclear 9905 neutron generator. The least square method was employed in the data reduction procedures to determine the decay constants. The separation of the decay constants associated with thermal and epithermal fluxes is attempted through two groups formulation. (author)

  7. Decay constants of a subcritical system by two-group diffusion theory

    International Nuclear Information System (INIS)

    Moura Neto, C. de.

    1979-08-01

    The effects of a neutronic pulse applied to a subcritical multiplicative medium are analyzed on the basis of the diffusion theory for one and two groups. The decay constants of the system were determined from the experimental data, for various values geometric buckling. A natural uranium light-water configuration was pulsed employing a Texas Nuclear 9905 neutron generator. The least square method was employed in the data reduction procedures to determine the decay constants. The separation of the decay constants associated with thermal and epithermal fluxes are verified through two groups formulation. (Author) [pt

  8. Numerical calculations for diffusion effects in the well-of-the-well culture system for mammalian embryos.

    Science.gov (United States)

    Matsuura, Koji

    2014-06-01

    Recent studies suggest that the microenvironment and embryo density used during embryo culture considerably affect development to the blastocyst stage. High embryo density allows for autocrine secretions to diffuse to neighbouring embryos during group culture, with a positive effect on further development. A variation of group culture is the well-of-the-well (WOW) culture system, allowing for individual identification of embryos cultured in small holes in a microdroplet. Bovine blastocyst development is higher in the WOW culture system than in conventional group culture. To compare the concentration of chemical factors between conventional and WOW culture, a model was constructed to calculate the concentration of secreted factors based on Fick's second law of diffusion using spreadsheet software. Furthermore, model was used to determine the concentration of growth factors and waste materials adjacent to the embryo periphery. The results of these calculations suggest that the highest difference in the concentration of secreted small molecules and macromolecules was at the most two- to threefold, with the concentrations reduced more and diffusion kinetics facilitated to a greater extent in the WOW culture system. The average ratio of the concentration of secreted macromolecules (10nm diameter) around the embryos was also compared between systems with well widths of 0.1 and 0.3mm. The concentration of secreted materials surrounding embryos increased in a narrow tapered well. The findings suggest that the WOW culture system is better than conventional group culture because of the increased final concentration of autocrine factors and higher diffusion kinetics of waste materials.

  9. A simple calculation algorithm to separate high-resolution CH4 flux measurements into ebullition and diffusion-derived components

    Science.gov (United States)

    Hoffmann, Mathias; Schulz-Hanke, Maximilian; Garcia Alba, Joana; Jurisch, Nicole; Hagemann, Ulrike; Sachs, Torsten; Sommer, Michael; Augustin, Jürgen

    2016-04-01

    Processes driving methane (CH4) emissions in wetland ecosystems are highly complex. Especially, the separation of CH4 emissions into ebullition and diffusion derived flux components, a perquisite for the mechanistic process understanding and identification of potential environmental driver is rather challenging. We present a simple calculation algorithm, based on an adaptive R-script, which separates open-water, closed chamber CH4 flux measurements into diffusion- and ebullition-derived components. Hence, flux component specific dynamics are revealed and potential environmental driver identified. Flux separation is based on a statistical approach, using ebullition related sudden concentration changes obtained during high resolution CH4 concentration measurements. By applying the lower and upper quartile ± the interquartile range (IQR) as a variable threshold, diffusion dominated periods of the flux measurement are filtered. Subsequently, flux calculation and separation is performed. The algorithm was verified in a laboratory experiment and tested under field conditions, using flux measurement data (July to September 2013) from a flooded, former fen grassland site. Erratic ebullition events contributed 46% to total CH4 emissions, which is comparable to values reported by literature. Additionally, a shift in the diurnal trend of diffusive fluxes throughout the measurement period, driven by the water temperature gradient, was revealed.

  10. Diffusion of Y and Ti/Zr in bcc iron: A first principles study

    International Nuclear Information System (INIS)

    Murali, D.; Panigrahi, B.K.; Valsakumar, M.C.; Sundar, C.S.

    2011-01-01

    The diffusion of yttrium plays an important role in the kinetics of formation of oxide nanoclusters in oxide dispersion strengthened alloys. Also, the diffusivity of minor alloying elements like Ti and Zr are of special interest as they are crucial for fine dispersion of oxide nanoclusters in the ferritic matrix. These solute atoms occupy substitutional sites in bcc Fe. The diffusion coefficients of these solute atoms were calculated using Le Claire’s nine frequency model involving the vacancy mechanism. We have done detailed density functional theory calculation of the interaction of these solute atoms with vacancies (□) and estimated various migration energy barriers of the vacancies in the presence of these solute atoms using nudged elastic band method. Strikingly, compared with Zr and Ti, Y shows a very large relaxation towards first neighbor vacancy resulting in strong binding with the vacancy. The Y-□ binding energy of 1.45 eV is almost double that of Zr-□ binding energy of 0.78 eV. We have also compared the calculated diffusion coefficients of these solute atoms with the experimental values.

  11. Diffusion of torqued active particles

    Science.gov (United States)

    Sandoval, Mario; Lauga, Eric

    2012-11-01

    Motivated by swimming microorganisms whose trajectories are affected by the presence of an external torque, we calculate the diffusivity of an active particle subject to an external torque and in a fluctuating environment. The analytical results are compared with Brownian dynamics simulations showing excellent agreement between theory and numerical experiments. This work was funded in part by the Consejo Nacional de Ciencia y Tecnologia of Mexico (Conacyt postdoctoral fellowship to M. S.) and the US National Science Foundation (Grant CBET-0746285 to E.L.).

  12. Hardware matrix multiplier/accumulator for lattice gauge theory calculations

    International Nuclear Information System (INIS)

    Christ, N.H.; Terrano, A.E.

    1984-01-01

    The design and operating characteristics of a special-purpose matrix multiplier/accumulator are described. The device is connected through a standard interface to a host PDP11 computer. It provides a set of high-speed, matrix-oriented instructions which can be called from a program running on the host. The resulting operations accelerate the complex matrix arithmetic required for a class of Monte Carlo calculations currently of interest in high energy particle physics. A working version of the device is presently being used to carry out a pure SU(3) lattice gauge theory calculation using a PDP11/23 with a performance twice that obtainable on a VAX11/780. (orig.)

  13. Physics calculations for the Clinch River Breeder Reactor

    International Nuclear Information System (INIS)

    Kalimullah; Kier, P.H.; Hummel, H.H.

    1977-06-01

    Calculations of distributions of power and sodium void reactivity, unvoided and voided Doppler coefficients and steel and fuel worths have been performed using diffusion theory and first-order perturbation theory for the LWR discharge Pu-fueled CRBR at BOL, the FFTF-grade Pu-fueled CRBR at BOL and for the beginning and end of equilibrium cycle of the LWR-Pu-fueled CRBR. The results of the burnup and breeding ratio calculations performed for obtaining the reactor compositions during the equilibrium cycle are also reported. Effects of sodium and steel contents on the distributions of sodium void reactivity and steel worth have also been studied. Errors and uncertainties in the reactivity coefficients due to cross-sections and the two-dimensional geometric representations of the reactor used in the calculations have also been estimated. Comparisons of the results with those in the CRBR PSAR are also discussed

  14. Mutual diffusion coefficient models for polymer-solvent systems based on the Chapman-Enskog theory

    Directory of Open Access Journals (Sweden)

    R. A. Reis

    2004-12-01

    Full Text Available There are numerous examples of the importance of small molecule migration in polymeric materials, such as in drying polymeric packing, controlled drug delivery, formation of films, and membrane separation, etc. The Chapman-Enskog kinetic theory of hard-sphere fluids with the Weeks-Chandler-Andersen effective hard-sphere diameter (Enskog-WCA has been the most fruitful in diffusion studies of simple fluids and mixtures. In this work, the ability of the Enskog-WCA model to describe the temperature and concentration dependence of the mutual diffusion coefficient, D, for a polystyrene-toluene system was evaluated. Using experimental diffusion data, two polymer model approaches and three mixing rules for the effective hard-sphere diameter were tested. Some procedures tested resulted in models that are capable of correlating the experimental data with the refereed system well for a solvent mass fraction greater than 0.3.

  15. The Role of Lattice Vibrations in Adatom Diffusion at Metal Stepped Surfaces

    International Nuclear Information System (INIS)

    Durakanoglu, S.

    2004-01-01

    Diffusion of a single atom on metal surfaces remains a subject of continuing interest in the surface science community because of the important role it plays in several technologically important phenomena such as thin-film and eptaxial growth, catalysis and chemical reactions. Except for a few studies, most of theoretical works, ranging from molecular dynamic simulations to first principle electronic structure calculations, are devoted to determination of the characteristics of the diffusion processes and the energy barriers, neglecting the contribution of lattice vibrations in adatom diffusion. However, in a series of theoretical works on self-diffusion on the flat surfaces of Cu(100), Ag(100) and Ni(100), Ulrike et al.[1-3], showed that the vibrational contributions are important and should be included in any complete description of the temperature dependence of the diffusion coefficient. In this work, it is our aim to examine the role of lattice vibrations in adatom diffusion at stepped surfaces of Cu(100) and Ni(100) within the framework of transition state theory. Ehrlich-Shwoebel energy barriers for an adatom diffusing over a step-edge are calculated through the inclusion of vibrational internal energy. Local vibrational density of states, main ingredient to the vibrational thermodynamic functions, are calculated in the harmonic approximation, using real space Green's function method with the force constants derived from interaction potentials based on the embedded atom method. We emphasize the sensitivity of the local vibrational density of states to the local atomic environment. We, furthermore, discuss the contribution of thermodynamic functions calculated from local vibrational density of states to the prefactors in diffusion coefficient

  16. General theory for calculating disorder-averaged Green's function correlators within the coherent potential approximation

    Science.gov (United States)

    Zhou, Chenyi; Guo, Hong

    2017-01-01

    We report a diagrammatic method to solve the general problem of calculating configurationally averaged Green's function correlators that appear in quantum transport theory for nanostructures containing disorder. The theory treats both equilibrium and nonequilibrium quantum statistics on an equal footing. Since random impurity scattering is a problem that cannot be solved exactly in a perturbative approach, we combine our diagrammatic method with the coherent potential approximation (CPA) so that a reliable closed-form solution can be obtained. Our theory not only ensures the internal consistency of the diagrams derived at different levels of the correlators but also satisfies a set of Ward-like identities that corroborate the conserving consistency of transport calculations within the formalism. The theory is applied to calculate the quantum transport properties such as average ac conductance and transmission moments of a disordered tight-binding model, and results are numerically verified to high precision by comparing to the exact solutions obtained from enumerating all possible disorder configurations. Our formalism can be employed to predict transport properties of a wide variety of physical systems where disorder scattering is important.

  17. Calculation of intensity factors using weight function theory for a transversely isotropic piezoelectric material

    International Nuclear Information System (INIS)

    Son, In Ho; An, Deuk Man

    2012-01-01

    In fracture mechanics, the weight function can be used for calculating stress intensity factors. In this paper, a two dimensional electroelastic analysis is performed on a transversely isotropic piezoelectric material with an open crack. A plane strain formulation of the piezoelectric problem is solved within the Leknitskii formalism. Weight function theory is extended to piezoelectric materials. The stress intensity factors and electric displacement intensity factor are calculated by the weight function theory

  18. Calculation of deuterium retention in, re-emission and reflection from a tungsten material under D+ ions irradiation with ACAT-DIFFUSE

    International Nuclear Information System (INIS)

    Ono, T.; Muramoto, T.; Kenmotsu, T.; Kawamura, T.

    2008-08-01

    We calculated, with a dynamic Monte Carlo code ACAT-DIFFUSE, fluxes of thermal D 2 re-emission, reflection and self-sputtering from a wrought tungsten material during a time sequence of 100 eV D + implantation, post-implanted isothermal out-gassing and thermal desorption spectroscopy. The obtained result agreed well with an existing experiment, where diffusion was considered in the calculations from the beginning of implantation. The three fluxes in the implantation period were shown to be almost comparable. The integrated deuterium flux released in the same period was estimated. The depth profiles of deuterium retained at 300 K in that period indicate that, while their maximum locations did not move, the profiles were broadened out because of fast diffusion. The amount of deuterium retained at 300 K was one order of magnitude higher than that at 473 K. (author)

  19. The surface diffusion coefficient for an arbitrarily curved fluid-fluid interface. (I). General expression

    Science.gov (United States)

    M. C. Sagis, Leonard

    2001-03-01

    In this paper, we develop a theory for the calculation of the surface diffusion coefficient for an arbitrarily curved fluid-fluid interface. The theory is valid for systems in hydrodynamic equilibrium, with zero mass-averaged velocities in the bulk and interfacial regions. We restrict our attention to systems with isotropic bulk phases, and an interfacial region that is isotropic in the plane parallel to the dividing surface. The dividing surface is assumed to be a simple interface, without memory effects or yield stresses. We derive an expression for the surface diffusion coefficient in terms of two parameters of the interfacial region: the coefficient for plane-parallel diffusion D (AB)aa(ξ) , and the driving force d(B)I||(ξ) . This driving force is the parallel component of the driving force for diffusion in the interfacial region. We derive an expression for this driving force using the entropy balance.

  20. Incorporating Embedded Microporous Layers into Topologically Equivalent Pore Network Models for Oxygen Diffusivity Calculations in Polymer Electrolyte Membrane Fuel Cell Gas Diffusion Layers

    International Nuclear Information System (INIS)

    Fazeli, Mohammadreza; Hinebaugh, James; Bazylak, Aimy

    2016-01-01

    Highlights: • Pore network model for modeling PEMFC MPL-coated GDL effective diffusivity. • Bilayered GDL (substrate and MPL) is modeled with a hybrid network of block MPL elements combined with discrete substrate pores. • Diffusivities of MPL-coated GDLs agree with analytical solutions. - Abstract: In this work, a voxel-based methodology is introduced for the hybridization of a pore network with interspersed nano-porous material elements allowing pore network based oxygen diffusivity calculations in a 3D image of a polymer electrolyte membrane (PEM) fuel cell gas diffusion layer (GDL) with an embedded microporous layer (MPL). The composite GDL is modeled by combining a hybrid network of block MPL elements with prescribed bulk material properties and a topologically equivalent network of larger discrete pores and throats that are directly derived from the 3D image of the GDL substrate. This hybrid network was incorporated into a pore network model, and effective diffusivity predictions of GDL materials with MPL coatings were obtained. Stochastically generated numerical models of carbon paper substrates with and without MPLs were used, and the pore space was directly extracted from this realistic geometry as the input for the pore network model. The effective diffusion coefficient of MPL-coated GDL materials was predicted from 3D images in a pore network modeling environment without resolving the nano-scale structure of the MPL. This method is particularly useful due to the disparate length scales that are involved when attempting to capture pore-scale transport in the GDL. Validation was performed by comparing our predicted diffusivity values to analytical predictions, and excellent agreement was observed. Upon conducting a mesh sensitivity study, it was determined that an MPL element size of 7 μm provided sufficiently high resolution for accurately describing the MPL nano-structure.

  1. Effective hydrogen diffusion coefficient for solidifying aluminium alloys

    International Nuclear Information System (INIS)

    Felberbaum, M.; Landry-Desy, E.; Weber, L.; Rappaz, M.

    2011-01-01

    An effective hydrogen diffusion coefficient has been calculated for two solidifying Al - 4.5 wt.% Cu and Al - 10 wt.% Cu alloys as a function of the volume fraction of solid. For this purpose, in situ X-ray tomography was performed on these alloys. For each volume fraction of solid between 0.6 and 0.9, a representative volume element of the microstructure was extracted. Solid and liquid voxels were assimilated to solid and liquid nodes in order to solve the hydrogen diffusion equation based on the chemical potential and using a finite volume formulation. An effective hydrogen diffusion coefficient based on the volume fraction of solid only could be deduced from the results of the numerical model at steady state. The results are compared with various effective medium theories.

  2. Thermal diffusion and separation of isotopes

    International Nuclear Information System (INIS)

    Fournier, Andre

    1944-01-01

    After a review of the various processes used to separate isotopes or at least to obtain mixes with a composition different from the natural proportion, this research addresses the use of thermal diffusion. The author reports a theoretical study of gas thermal diffusion and of the Clusius-Dickel method. In the second part, he reports the enrichment of methane with carbon-13, and of ammoniac with nitrogen-15. The next part reports the experimental study of thermal diffusion of liquids and solutions, and the enrichment of carbon tetra-chloride with chlorine-37. The author then proposes an overview of theories of thermal diffusion in liquid phase (hydrodynamic theory, kinetic theory, theory of caged molecules)

  3. Introduction to Density Functional Theory: Calculations by Hand on the Helium Atom

    Science.gov (United States)

    Baseden, Kyle A.; Tye, Jesse W.

    2014-01-01

    Density functional theory (DFT) is a type of electronic structure calculation that has rapidly gained popularity. In this article, we provide a step-by-step demonstration of a DFT calculation by hand on the helium atom using Slater's X-Alpha exchange functional on a single Gaussian-type orbital to represent the atomic wave function. This DFT…

  4. A comparison of Nodal methods in neutron diffusion calculations

    Energy Technology Data Exchange (ETDEWEB)

    Tavron, Barak [Israel Electric Company, Haifa (Israel) Nuclear Engineering Dept. Research and Development Div.

    1996-12-01

    The nuclear engineering department at IEC uses in the reactor analysis three neutron diffusion codes based on nodal methods. The codes, GNOMERl, ADMARC2 and NOXER3 solve the neutron diffusion equation to obtain flux and power distributions in the core. The resulting flux distributions are used for the furl cycle analysis and for fuel reload optimization. This work presents a comparison of the various nodal methods employed in the above codes. Nodal methods (also called Coarse-mesh methods) have been designed to solve problems that contain relatively coarse areas of homogeneous composition. In the nodal method parts of the equation that present the state in the homogeneous area are solved analytically while, according to various assumptions and continuity requirements, a general solution is sought out. Thus efficiency of the method for this kind of problems, is very high compared with the finite element and finite difference methods. On the other hand, using this method one can get only approximate information about the node vicinity (or coarse-mesh area, usually a feel assembly of a 20 cm size). These characteristics of the nodal method make it suitable for feel cycle analysis and reload optimization. This analysis requires many subsequent calculations of the flux and power distributions for the feel assemblies while there is no need for detailed distribution within the assembly. For obtaining detailed distribution within the assembly methods of power reconstruction may be applied. However homogenization of feel assembly properties, required for the nodal method, may cause difficulties when applied to fuel assemblies with many absorber rods, due to exciting strong neutron properties heterogeneity within the assembly. (author).

  5. Diffusion-induced bending of thin sheet couples : theory and experiments in Ti-Zr system

    NARCIS (Netherlands)

    Daruka, I.; Szabo, I.A.; Beke, D.L.; Cserhati, C.; Kodentsov, A.; Loo, van F.J.J.

    1996-01-01

    Numerical and analytical calculations of concentration and stress distributions of thin-sheet diffusion couples have been carried out as well as the time dependence of the Kirkendall shift, xk, and the curvature has also been determined. It is shown that the concentration distribution is not

  6. MAGNETIC QUENCHING OF TURBULENT DIFFUSIVITY: RECONCILING MIXING-LENGTH THEORY ESTIMATES WITH KINEMATIC DYNAMO MODELS OF THE SOLAR CYCLE

    International Nuclear Information System (INIS)

    Munoz-Jaramillo, Andres; Martens, Petrus C. H.; Nandy, Dibyendu

    2011-01-01

    The turbulent magnetic diffusivity in the solar convection zone is one of the most poorly constrained ingredients of mean-field dynamo models. This lack of constraint has previously led to controversy regarding the most appropriate set of parameters, as different assumptions on the value of turbulent diffusivity lead to radically different solar cycle predictions. Typically, the dynamo community uses double-step diffusivity profiles characterized by low values of diffusivity in the bulk of the convection zone. However, these low diffusivity values are not consistent with theoretical estimates based on mixing-length theory, which suggest much higher values for turbulent diffusivity. To make matters worse, kinematic dynamo simulations cannot yield sustainable magnetic cycles using these theoretical estimates. In this work, we show that magnetic cycles become viable if we combine the theoretically estimated diffusivity profile with magnetic quenching of the diffusivity. Furthermore, we find that the main features of this solution can be reproduced by a dynamo simulation using a prescribed (kinematic) diffusivity profile that is based on the spatiotemporal geometric average of the dynamically quenched diffusivity. This bridges the gap between dynamically quenched and kinematic dynamo models, supporting their usage as viable tools for understanding the solar magnetic cycle.

  7. Concentration dependent hydrogen diffusion in tungsten

    Energy Technology Data Exchange (ETDEWEB)

    Ahlgren, T., E-mail: tommy.ahlgren@helsinki.fi; Bukonte, L.

    2016-10-15

    The diffusion of hydrogen in tungsten is studied as a function of temperature, hydrogen concentration and pressure using Molecular Dynamics technique. A new analysis method to determine diffusion coefficients that accounts for the random oscillation of atoms around the equilibrium position is presented. The results indicate that the hydrogen migration barrier of 0.25 eV should be used instead of the presently recommended value of 0.39 eV. This conclusion is supported by both experiments and density functional theory calculations. Moreover, the migration volume at the saddle point for H in W is found to be positive: ΔV{sub m} ≈ 0.488 Å{sup 3}, leading to a decrease in the diffusivity at high pressures. At high H concentrations, a dramatic reduction in the diffusion coefficient is observed, due to site blocking and the repulsive H-H interaction. The results of this study indicates that high flux hydrogen irradiation leads to much higher H concentrations in tungsten than expected. - Highlights: • The recommended value of 0.39 eV for the H in W migration barrier should be changed to 0.25 eV. • The random oscillation of atoms around the equilibrium position can be dealt with in diffusion simulations. • Hydrogen diffusion in tungsten is highly concentration dependent.

  8. On the finite line source problem in diffusion theory

    International Nuclear Information System (INIS)

    Mikkelsen, T.; Troen, I.; Larsen, S.E.

    1981-09-01

    A simple formula for calculating dispersion from a continuous finite line source, placed at right angles to the mean wind direction, is derived on the basis of statistical theory. Comparison is made with the virtual source concept usually used and this is shown to be correct only in the limit where the virtual time lag Tsub(v) is small compared to the timescale of the turbulence tsub(l). (Auth.)

  9. Calculation of hydrogen and oxygen uptake in fuel rod cladding during severe accidents using the integral diffusion method -- Preliminary design report

    International Nuclear Information System (INIS)

    Siefken, L.J.

    1999-01-01

    Preliminary designs are described for models of hydrogen and oxygen uptake in fuel rod cladding during severe accidents. Calculation of the uptake involves the modeling of seven processes: (1) diffusion of oxygen from the bulk gas into the boundary layer at the external cladding surface, (2) diffusion from the boundary layer into the oxide layer, (3) diffusion from the inner surface of the oxide layer into the metallic part of the cladding, (4) uptake of hydrogen in the event that the cladding oxide layer is dissolved in a steam-starved region, (5) embrittlement of cladding due to hydrogen uptake, (6) cracking of cladding during quenching due to its embrittlement and (7) release of hydrogen from the cladding after cracking of the cladding. An integral diffusion method is described for calculating the diffusion processes in the cladding. Experimental results are presented that show a rapid uptake of hydrogen in the event of dissolution of the oxide layer and a rapid release of hydrogen in the event of cracking of the oxide layer. These experimental results are used as a basis for calculating the rate of hydrogen uptake and the rate of hydrogen release. The uptake of hydrogen is limited to the equilibrium solubility calculated by applying Sievert's law. The uptake of hydrogen is an exothermic reaction that accelerates the heatup of a fuel rod. An embrittlement criteria is described that accounts for hydrogen and oxygen concentration and the extent of oxidation. A design is described for implementing the models for hydrogen and oxygen uptake and cladding embrittlement into the programming framework of the SCDAP/RELAP5 code. A test matrix is described for assessing the impact of the proposed models on the calculated behavior of fuel rods in severe accident conditions. This report is a revision and reissue of the report entitled; ''Preliminary Design Report for Modeling of Hydrogen Uptake in Fuel Rod Cladding During Severe Accidents.''

  10. Cluster perturbation theory for calculation of electronic properties of ensembles of metal nanoclusters

    Science.gov (United States)

    Zhumagulov, Yaroslav V.; Krasavin, Andrey V.; Kashurnikov, Vladimir A.

    2018-05-01

    The method is developed for calculation of electronic properties of an ensemble of metal nanoclusters with the use of cluster perturbation theory. This method is applied to the system of gold nanoclusters. The Greens function of single nanocluster is obtained by ab initio calculations within the framework of the density functional theory, and then is used in Dyson equation to group nanoclusters together and to compute the Greens function as well as the electron density of states of the whole ensemble. The transition from insulator state of a single nanocluster to metallic state of bulk gold is observed.

  11. Dynamical theory of anomalous particle transport

    International Nuclear Information System (INIS)

    Meiss, J.D.; Cary, J.R.; Escande, D.F.; MacKay, R.S.; Percival, I.C.; Tennyson, J.L.

    1985-01-01

    The quasi-linear theory of transport applies only in a restricted parameter range, which does not necessarily correspond to experimental conditions. Theories are developed which extend transport calculations to the regimes of marginal stochasticity and strong turbulence. Near the stochastic threshold the description of transport involves the leakage through destroyed invariant surfaces, and the dynamical scaling theory is used to obtain a universal form for transport coefficients. In the strong-turbulence regime, there is an adiabatic invariant which is preserved except near separatrices. Breakdown of this invariant leads to a new form for the diffusion coefficient. (author)

  12. A combination of differential method and perturbation theory for the calculation of sensitivity coefficients

    International Nuclear Information System (INIS)

    Santos, Adimir dos; Borges, A.A.

    2000-01-01

    A new method for the calculation of sensitivity coefficients is developed. The new method is a combination of two methodologies used for calculating these coefficients, which are the differential and the generalized perturbation theory methods. The proposed method utilizes as integral parameter the average flux in an arbitrary region of the system. Thus, the sensitivity coefficient contains only the component corresponding to the neutron flux. To obtain the new sensitivity coefficient, the derivates of the integral parameter, φ(ξ), with respect to σ are calculated using the perturbation method and the functional derivates of this generic integral parameter with respect to σ and φ are calculated using the differential method. The new method merges the advantages of the differential and generalized perturbation theory methods and eliminates their disadvantages. (author)

  13. The use of multi-energy-group neutron diffusion theory to numerically evaluate the relative utility of three dial-detector neutron porosity well logging tools

    International Nuclear Information System (INIS)

    Zalan, T.A.

    1988-01-01

    Multi-energy-group neutron diffusion theory is used to numerically evaluate the utility of two different dual-detector neutron porosity logging devices, a 14 MeV (accelerator) neutron source - epithermal neutron detector device and a 4 MeV neutron source - capture gamma-ray detector device, relative to the traditional 4 MeV neutron source - thermal neutron detector device. Fast and epithermal neutron diffusion parameters are calculated using Monte Carlo - derived neutron flux distributions. Thermal parameters are calculated from tabulated cross sections. An existing analytical method to describe the transport of gamma-rays through common earth materials is modified in order to accommodate the modeling of the 4 MeV neutron - capture gamma-ray device. The 14 MeV neutron - epithermal neutron device is found to be less sensitive to porosity than the 4 MeV neutron - capture gamma-ray device, which in turn is found to be less sensitive to porosity than the traditional 4 MeV neutron - thermal neutron device. Salinity effects are found to be comparable for the 4 MeV neutron - capture gamma-ray and 4 MeV neutron - thermal neutron devices. The 4 MeV neutron capture gamma-ray measurement is found to be deepest investigating

  14. A novel method for calculating the energy barriers for carbon diffusion in ferrite under heterogeneous stress

    Science.gov (United States)

    Tchitchekova, Deyana S.; Morthomas, Julien; Ribeiro, Fabienne; Ducher, Roland; Perez, Michel

    2014-07-01

    A novel method for accurate and efficient evaluation of the change in energy barriers for carbon diffusion in ferrite under heterogeneous stress is introduced. This method, called Linear Combination of Stress States, is based on the knowledge of the effects of simple stresses (uniaxial or shear) on these diffusion barriers. Then, it is assumed that the change in energy barriers under a complex stress can be expressed as a linear combination of these already known simple stress effects. The modifications of energy barriers by either uniaxial traction/compression and shear stress are determined by means of atomistic simulations with the Climbing Image-Nudge Elastic Band method and are stored as a set of functions. The results of this method are compared to the predictions of anisotropic elasticity theory. It is shown that, linear anisotropic elasticity fails to predict the correct energy barrier variation with stress (especially with shear stress) whereas the proposed method provides correct energy barrier variation for stresses up to ˜3 GPa. This study provides a basis for the development of multiscale models of diffusion under non-uniform stress.

  15. A novel method for calculating the energy barriers for carbon diffusion in ferrite under heterogeneous stress

    International Nuclear Information System (INIS)

    Tchitchekova, Deyana S.; Morthomas, Julien; Perez, Michel; Ribeiro, Fabienne; Ducher, Roland

    2014-01-01

    A novel method for accurate and efficient evaluation of the change in energy barriers for carbon diffusion in ferrite under heterogeneous stress is introduced. This method, called Linear Combination of Stress States, is based on the knowledge of the effects of simple stresses (uniaxial or shear) on these diffusion barriers. Then, it is assumed that the change in energy barriers under a complex stress can be expressed as a linear combination of these already known simple stress effects. The modifications of energy barriers by either uniaxial traction/compression and shear stress are determined by means of atomistic simulations with the Climbing Image-Nudge Elastic Band method and are stored as a set of functions. The results of this method are compared to the predictions of anisotropic elasticity theory. It is shown that, linear anisotropic elasticity fails to predict the correct energy barrier variation with stress (especially with shear stress) whereas the proposed method provides correct energy barrier variation for stresses up to ∼3 GPa. This study provides a basis for the development of multiscale models of diffusion under non-uniform stress

  16. A novel method for calculating the energy barriers for carbon diffusion in ferrite under heterogeneous stress

    Energy Technology Data Exchange (ETDEWEB)

    Tchitchekova, Deyana S. [IRSN, PSN, SEMIA, LPTM, Saint-Paul-Lez-Durance (France); Univ. Lyon, INSA Lyon, MATEIS, UMR CNRS 5510, Villeurbanne (France); Morthomas, Julien; Perez, Michel [Univ. Lyon, INSA Lyon, MATEIS, UMR CNRS 5510, Villeurbanne (France); Ribeiro, Fabienne [IRSN, PSN, SEMIA, LPTM, Saint-Paul-Lez-Durance (France); Ducher, Roland [IRSN, PSN, SAG, LETR, Saint-Paul-Lez-Durance (France)

    2014-07-21

    A novel method for accurate and efficient evaluation of the change in energy barriers for carbon diffusion in ferrite under heterogeneous stress is introduced. This method, called Linear Combination of Stress States, is based on the knowledge of the effects of simple stresses (uniaxial or shear) on these diffusion barriers. Then, it is assumed that the change in energy barriers under a complex stress can be expressed as a linear combination of these already known simple stress effects. The modifications of energy barriers by either uniaxial traction/compression and shear stress are determined by means of atomistic simulations with the Climbing Image-Nudge Elastic Band method and are stored as a set of functions. The results of this method are compared to the predictions of anisotropic elasticity theory. It is shown that, linear anisotropic elasticity fails to predict the correct energy barrier variation with stress (especially with shear stress) whereas the proposed method provides correct energy barrier variation for stresses up to ∼3 GPa. This study provides a basis for the development of multiscale models of diffusion under non-uniform stress.

  17. Diffusion of E centers in germanium predicted using GGA+U approach

    KAUST Repository

    Tahini, H. A.; Bracht, H.; Chroneos, Alexander; Grimes, R. W.; Schwingenschlö gl, Udo

    2011-01-01

    Density functional theory calculations (based on GGA+U approach) are used to investigate the formation and diffusion of donor-vacancy pairs (E centers) in germanium. We conclude that depending upon the Fermi energy,E centers that incorporate for phosphorous and arsenic can form in their neutral, singly negatively or doubly negatively charged states whereas with antimony only the neutral or doubly negatively charged states are predicted. The activation energies of diffusion are compared with recent experimental work and support the idea that smaller donor atoms exhibit higher diffusionactivation energies.

  18. Diffusion of E centers in germanium predicted using GGA+U approach

    KAUST Repository

    Tahini, H. A.

    2011-08-17

    Density functional theory calculations (based on GGA+U approach) are used to investigate the formation and diffusion of donor-vacancy pairs (E centers) in germanium. We conclude that depending upon the Fermi energy,E centers that incorporate for phosphorous and arsenic can form in their neutral, singly negatively or doubly negatively charged states whereas with antimony only the neutral or doubly negatively charged states are predicted. The activation energies of diffusion are compared with recent experimental work and support the idea that smaller donor atoms exhibit higher diffusionactivation energies.

  19. Shielding calculations for the design of neutron radiography facility around PARR

    International Nuclear Information System (INIS)

    Ashraf, M.M.; Khan, A.R.

    1989-06-01

    Shielding calculations for neutron radiography facility, proposed to be established around PARR have been carried out using two group diffusion theory and shielding formulae. Gamma radiation penetration calculations have been carried out using simple attenuation methods. The fabrication and installation of the neutron radiography facility would provide the basis for designing a better collimating system and would help establish under water radiography facility for the inspection of highly radioactive materials and components etc. (orig./A.B.)

  20. Calculability of the n-p mass difference in gauge theories

    International Nuclear Information System (INIS)

    Kiskis, J.

    1980-01-01

    The requirement of a calculable n-p mass difference leads to a consideration of unified gauge theories. Future developments in grand unified models may provide a realistic framework for the calculation of the n-p mass difference. The possibility that the relatively soft ultraviolet behavior of QCD softens the divergence in the lowest-order electromagnetic mass shift is considered in detail. It is shown that, if the bare mass and QCD coupling are constrained to be independent of the electromagnetic coupling, as is natural, then the lowest-order electromagnetic shifts of the renormalized mass and QCD coupling are infinite

  1. Charge and spin diffusion on the metallic side of the metal-insulator transition: A self-consistent approach

    Science.gov (United States)

    Wellens, Thomas; Jalabert, Rodolfo A.

    2016-10-01

    We develop a self-consistent theory describing the spin and spatial electron diffusion in the impurity band of doped semiconductors under the effect of a weak spin-orbit coupling. The resulting low-temperature spin-relaxation time and diffusion coefficient are calculated within different schemes of the self-consistent framework. The simplest of these schemes qualitatively reproduces previous phenomenological developments, while more elaborate calculations provide corrections that approach the values obtained in numerical simulations. The results are universal for zinc-blende semiconductors with electron conductance in the impurity band, and thus they are able to account for the measured spin-relaxation times of materials with very different physical parameters. From a general point of view, our theory opens a new perspective for describing the hopping dynamics in random quantum networks.

  2. Analysis of the HTTR with Monte-Carlo and diffusion theory. An IRI-ECN intercomparison

    Energy Technology Data Exchange (ETDEWEB)

    De Haas, J.B.M. [Nuclear Research and Consultancy Group NRG, Petten (Netherlands); Wallerbos, E.J.M. [Interfaculty Reactor Institute IRI, Delft University of Technology, Delft (Netherlands)

    2000-09-01

    In the framework of the IAEA Co-ordinated Research Program (CRP) 'Evaluation of HTGR Performance' for the start-up core physics benchmark of the High Temperature Engineering Test Reactor (HTTR) two-group cross section data for a fuel compact lattice and for a two-dimensional R-Z model have been generated for comparison purposes. For this comparison, 5.2% enriched uranium was selected. Furthermore, a simplified core configuration utilising only the selected type of fuel has been analysed with both the Monte Carlo code KENO and with the diffusion theory codes BOLD VENTURE and PANTHER. With a very detailed KENO model of this simplified core, k{sub eff} was calculated to be 1.1278{+-}0.0005. Homogenisation of the core region was seen to increase k{sub eff} by 0.0340 which can be attributed to streaming of neutrons in the detailed model. The difference in k{sub eff} between the homogenised models of KENO and BOLD VENTURE amounts then only,{delta}k =0.0025. The PANTHER result for this core is k{sub eff} = 1. 1251, which is in good agreement with the KENO result. The fully loaded core configuration, with a range of enrichments, has also been analysed with both KENO and BOLD VENTURE. In this case the homogenisation was seen to increase k{sub eff} by 0.0375 (streaming effect). In BOLD VENTURE the critical state could be reached by the insertion of the control rods through adding an effective {sup 10}B density over the insertion depth while the streaming of neutrons was accounted for by adjustment of the diffusion coefficient. The generation time and the effective fraction of delayed neutrons in the critical state have been calculated to be 1.11 ms and 0.705 %, respectively. This yields a prompt decay constant at critical of 6.9 s{sup -1}. The analysis with PANTHER resulted in a k{sub eff} =1.1595 and a critical control rod setting of 244.5 cm compared to the detailed KENO results of: k{sub eff} = 1.1600 and 234.5 cm, again an excellent agreement. 5 refs.

  3. The superflow state of 3He-B at a diffusive wall. Quasiclassical calculations

    International Nuclear Information System (INIS)

    Kopnin, N.B.; Soininen, P.I.

    1992-01-01

    The authors report first computations considering effects of a rough wall on the counterflow state in superfluid 3 He-B for high flow velocities. Using the quasiclassical Green's-function formalism supplemented by the boundary conditions for a diffusive wall, they calculate the order-parameter field and the supercurrent near a container wall for various pressures and temperatures. One of the results is that the current density at the wall as a function of the flow has a maximum at the velocity which is about half of the pair breaking velocity

  4. Exact calculations of survival probability for diffusion on growing lines, disks, and spheres: The role of dimension.

    Science.gov (United States)

    Simpson, Matthew J; Baker, Ruth E

    2015-09-07

    Unlike standard applications of transport theory, the transport of molecules and cells during embryonic development often takes place within growing multidimensional tissues. In this work, we consider a model of diffusion on uniformly growing lines, disks, and spheres. An exact solution of the partial differential equation governing the diffusion of a population of individuals on the growing domain is derived. Using this solution, we study the survival probability, S(t). For the standard non-growing case with an absorbing boundary, we observe that S(t) decays to zero in the long time limit. In contrast, when the domain grows linearly or exponentially with time, we show that S(t) decays to a constant, positive value, indicating that a proportion of the diffusing substance remains on the growing domain indefinitely. Comparing S(t) for diffusion on lines, disks, and spheres indicates that there are minimal differences in S(t) in the limit of zero growth and minimal differences in S(t) in the limit of fast growth. In contrast, for intermediate growth rates, we observe modest differences in S(t) between different geometries. These differences can be quantified by evaluating the exact expressions derived and presented here.

  5. Generalized perturbation theory in DRAGON: application to CANDU cell calculations

    International Nuclear Information System (INIS)

    Courau, T.; Marleau, G.

    2001-01-01

    Generalized perturbation theory (GPT) in neutron transport is a means to evaluate eigenvalue and reaction rate variations due to small changes in the reactor properties (macroscopic cross sections). These variations can be decomposed in two terms: a direct term corresponding to the changes in the cross section themselves and an indirect term that takes into account the perturbations in the neutron flux. As we will show, taking into account the indirect term using a GPT method is generally straight forward since this term is the scalar product of the unperturbed generalized adjoint with the product of the variation of the transport operator and the unperturbed flux. In the case where the collision probability (CP) method is used to solve the transport equation, evaluating the perturbed transport operator involves calculating the variations in the CP matrix for each change in the reactor properties. Because most of the computational effort is dedicated to the CP matrix calculation the gains expected form the GPT method would therefore be annihilated. Here we will present a technique to approximate the variations in the CP matrices thereby replacing the variations in the transport operator with source term variations. We will show that this approximation yields errors fully compatible with the standard generalized perturbation theory errors. Results for 2D CANDU cell calculations will be presented. (author)

  6. Reducing Systematic Errors in Oxide Species with Density Functional Theory Calculations

    DEFF Research Database (Denmark)

    Christensen, Rune; Hummelshøj, Jens S.; Hansen, Heine Anton

    2015-01-01

    Density functional theory calculations can be used to gain valuable insight into the fundamental reaction processes in metal−oxygen systems, e.g., metal−oxygen batteries. Here, the ability of a range of different exchange-correlation functionals to reproduce experimental enthalpies of formation...

  7. On Perturbation Components Correspondence between Diffusion and Transport

    Energy Technology Data Exchange (ETDEWEB)

    G. Palmiotti

    2012-11-01

    We have established a correspondence between perturbation components in diffusion and transport theory. In particular we have established the correspondence between the leakage perturbation component of the diffusion theory to that of the group self scattering in transport theory. This has been confirmed by practical applications on sodium void reactivity calculations of fast reactors. Why this is important for current investigations? Recently, there has been a renewed interest in designing fast reactors where the sodium void reactivity coefficient is minimized. In particular the ASTRID8,9 reactor concept has been optimized with this goal in mind. The correspondence on the leakage term that has been established here has a twofold implication for the design of this kind of reactors. First, this type of reactor has a radial reflector; therefore, as shown before, the sodium void reactivity coefficient calculation requires the use of transport theory. The minimization of the sodium reactivity coefficient is normally done by increasing the leakage component that has a negative sign. The correspondence established in this paper allows to directly look at this component in transport theory. The second implication is related to the uncertainty evaluation on sodium void reactivity. As it has shown before, the total sodium void reactivity effect is the result of a large compensation (opposite sign) between the scattering (called often spectral) component and the leakage one. Consequently, one has to evaluate separately the uncertainty on each separate component and then combine them statistically. If one wants to compute the cross section sensitivity coefficients of the two different components, the formulation established in this paper allows to achieve this goal by playing on the contribution to the sodium void reactivity coming from the group self scattering of the sodium cross section.

  8. Fitting Diffusion Item Response Theory Models for Responses and Response Times Using the R Package diffIRT

    Directory of Open Access Journals (Sweden)

    Dylan Molenaar

    2015-08-01

    Full Text Available In the psychometric literature, item response theory models have been proposed that explicitly take the decision process underlying the responses of subjects to psychometric test items into account. Application of these models is however hampered by the absence of general and flexible software to fit these models. In this paper, we present diffIRT, an R package that can be used to fit item response theory models that are based on a diffusion process. We discuss parameter estimation and model fit assessment, show the viability of the package in a simulation study, and illustrate the use of the package with two datasets pertaining to extraversion and mental rotation. In addition, we illustrate how the package can be used to fit the traditional diffusion model (as it has been originally developed in experimental psychology to data.

  9. Experimental data of global and diffuse luminous efficacy on vertical surfaces at Arcavacata di Rende and comparisons with calculation models

    International Nuclear Information System (INIS)

    Cucumo, M.; De Rosa, A.; Ferraro, V.; Kaliakatsos, D.; Marinelli, V.

    2009-01-01

    Measurements of natural global and diffuse illuminance on four vertical surfaces exposed to north, east, south and west have been carried out at Arcavacata di Rende (Italy). In the work the mean hourly values of the global and diffuse luminous efficacy measured in the period of a year are presented. The hourly data have been compared with the predictions of many calculation models. The comparisons show that, for global efficacy, the differences among the various models are not significant, and the use of a model with a constant value of efficacy gives good predictions of global illuminance. For the prediction of diffuse illuminance the different models behave in a similar way if their coefficients are recalculated and, again, the use of a constant diffuse efficacy provides a good estimate of diffuse illuminance on vertical surfaces

  10. Some reciprocity-like relations in multi-group neutron diffusion and transport theory over bare homogeneous regions

    International Nuclear Information System (INIS)

    Modak, R.S.; Sahni, D.C.

    1996-01-01

    Some simple reciprocity-like relations that exist in multi-group neutron diffusion and transport theory over bare homogeneous regions are presented. These relations do not involve the adjoint solutions and are directly related to numerical schemes based on an explicit evaluation of the fission matrix. (author)

  11. Calculating Casimir energies in renormalizable quantum field theory

    International Nuclear Information System (INIS)

    Milton, Kimball A.

    2003-01-01

    Quantum vacuum energy has been known to have observable consequences since 1948 when Casimir calculated the force of attraction between parallel uncharged plates, a phenomenon confirmed experimentally with ever increasing precision. Casimir himself suggested that a similar attractive self-stress existed for a conducting spherical shell, but Boyer obtained a repulsive stress. Other geometries and higher dimensions have been considered over the years. Local effects, and divergences associated with surfaces and edges were studied by several authors. Quite recently, Graham et al. have reexamined such calculations, using conventional techniques of perturbative quantum field theory to remove divergences, and have suggested that previous self-stress results may be suspect. Here we show that the examples considered in their work are misleading; in particular, it is well known that in two space dimensions a circular boundary has a divergence in the Casimir energy for massless fields, while for general spatial dimension D not equal to an even integer the corresponding Casimir energy arising from massless fields interior and exterior to a hyperspherical shell is finite. It has also long been recognized that the Casimir energy for massive fields is divergent for curved boundaries. These conclusions are reinforced by a calculation of the relevant leading Feynman diagram in D and in three dimensions. There is therefore no doubt of the validity of the conventional finite Casimir calculations

  12. Consequences of Diffusion of Innovations.

    Science.gov (United States)

    Goss, Kevin F.

    1979-01-01

    The article traces evolution of diffusion theory; illustrates undesirable consequences in a cross-cultural setting, reviews criticisms of several scholars; considers distributional effects and unanticipated consequences for potential ameliorative impact on diffusion theory; and codifies these factors into a framework for research into consequences…

  13. Adsorption and diffusion characteristics of lithium on hydrogenated α- and β-silicene.

    Science.gov (United States)

    Iyikanat, Fadil; Kandemir, Ali; Bacaksiz, Cihan; Sahin, Hasan

    2017-01-01

    Using first-principles density functional theory calculations, we investigate adsorption properties and the diffusion mechanism of a Li atom on hydrogenated single-layer α- and β-silicene on a Ag(111) surface. It is found that a Li atom binds strongly on the surfaces of both α- and β-silicene, and it forms an ionic bond through the transfer of charge from the adsorbed atom to the surface. The binding energies of a Li atom on these surfaces are very similar. However, the diffusion barrier of a Li atom on H-α-Si is much higher than that on H-β-Si. The energy surface calculations show that a Li atom does not prefer to bind in the vicinity of the hydrogenated upper-Si atoms. Strong interaction between Li atoms and hydrogenated silicene phases and low diffusion barriers show that α- and β-silicene are promising platforms for Li-storage applications.

  14. Point defect engineering strategies to retard phosphorous diffusion in germanium

    KAUST Repository

    Tahini, H. A.; Chroneos, Alexander I.; Grimes, Robin W.; Schwingenschlö gl, Udo; Bracht, Hartmut A.

    2013-01-01

    The diffusion of phosphorous in germanium is very fast, requiring point defect engineering strategies to retard it in support of technological application. Density functional theory corroborated with hybrid density functional calculations are used to investigate the influence of the isovalent codopants tin and hafnium in the migration of phosphorous via the vacancy-mediated diffusion process. The migration energy barriers for phosphorous are increased significantly in the presence of oversized isovalent codopants. Therefore, it is proposed that tin and in particular hafnium codoping are efficient point defect engineering strategies to retard phosphorous migration. © the Owner Societies 2013.

  15. Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene

    Science.gov (United States)

    Kadioglu, Yelda; Santana, Juan A.; Özaydin, H. Duygu; Ersan, Fatih; Aktürk, O. Üzengi; Aktürk, Ethem; Reboredo, Fernando A.

    2018-06-01

    We have studied the structural stability of monolayer and bilayer arsenene (As) in the buckled (b) and washboard (w) phases with diffusion quantum Monte Carlo (DMC) and density functional theory (DFT) calculations. DMC yields cohesive energies of 2.826(2) eV/atom for monolayer b-As and 2.792(3) eV/atom for w-As. In the case of bilayer As, DMC and DFT predict that AA-stacking is the more stable form of b-As, while AB is the most stable form of w-As. The DMC layer-layer binding energies for b-As-AA and w-As-AB are 30(1) and 53(1) meV/atom, respectively. The interlayer separations were estimated with DMC at 3.521(1) Å for b-As-AA and 3.145(1) Å for w-As-AB. A comparison of DMC and DFT results shows that the van der Waals density functional method yields energetic properties of arsenene close to DMC, while the DFT + D3 method closely reproduced the geometric properties from DMC. The electronic properties of monolayer and bilayer arsenene were explored with various DFT methods. The bandgap values vary significantly with the DFT method, but the results are generally qualitatively consistent. We expect the present work to be useful for future experiments attempting to prepare multilayer arsenene and for further development of DFT methods for weakly bonded systems.

  16. Calculations of a wideband metamaterial absorber using equivalent medium theory

    Science.gov (United States)

    Huang, Xiaojun; Yang, Helin; Wang, Danqi; Yu, Shengqing; Lou, Yanchao; Guo, Ling

    2016-08-01

    Metamaterial absorbers (MMAs) have drawn increasing attention in many areas due to the fact that they can achieve electromagnetic (EM) waves with unity absorptivity. We demonstrate the design, simulation, experiment and calculation of a wideband MMA based on a loaded double-square-loop (DSL) array of chip resisters. For a normal incidence EM wave, the simulated results show that the absorption of the full width at half maximum is about 9.1 GHz, and the relative bandwidth is 87.1%. Experimental results are in agreement with the simulations. More importantly, equivalent medium theory (EMT) is utilized to calculate the absorptions of the DSL MMA, and the calculated absorptions based on EMT agree with the simulated and measured results. The method based on EMT provides a new way to analysis the mechanism of MMAs.

  17. Theory and application of deterministic multidimensional pointwise energy lattice physics methods

    International Nuclear Information System (INIS)

    Zerkle, M.L.

    1999-01-01

    The theory and application of deterministic, multidimensional, pointwise energy lattice physics methods are discussed. These methods may be used to solve the neutron transport equation in multidimensional geometries using near-continuous energy detail to calculate equivalent few-group diffusion theory constants that rigorously account for spatial and spectral self-shielding effects. A dual energy resolution slowing down algorithm is described which reduces the computer memory and disk storage requirements for the slowing down calculation. Results are presented for a 2D BWR pin cell depletion benchmark problem

  18. Rogers革新擴散理論於課程推廣之意涵 Rogers’ Theory of Innovation Diffusion

    Directory of Open Access Journals (Sweden)

    侯一欣 Yi-Hsin Hou

    2017-09-01

    Full Text Available 從擴散的興革背景與Rogers理論的探析,了解到擴散在推廣中的概念本質其實就是人際體系中隨著時間的訊息傳播。而為助益於訊息在人際溝通網絡的擴散,需釐清個人和組織層次的採用依據,以充分掌握教育場域的教師特性及組織脈絡。最後,依據擴散的時間特性,將個人採用時間早晚所衍生的態度進行角色分析,並對革新本身的生命週期提出有關對課程推廣的擴散層面之啟示與省思。 本篇為理論性研究,係針對革新擴散理論與課程推廣研究之相關文獻進行回顧和整理後,大致歸納出以下四個結論: 一、革新擴散理論為課程推廣的源頭,新近則有結合制度理論的趨勢。 二、Rogers的革新擴散理論有助於課程推廣的人際互動過程。 三、採用革新有個人和組織層次的考量,也有時間的先後順序之別。 四、經當代科技創新與制度理論的補充,使擴散理論在課程推廣的應用更為完善。 Based on the academic background of diffusion and Rogers’ theory, the paper shows that diffusion is nested in the concepts of dissemination, and only restricted in message transferred by time through interpersonal communication channel. The judgment of innovation diffusion depends on personal adoption. For innovation diffusion to come true, disseminators should take individual and organizational considerations into account. Finally, the correlation between the timing of individuals’ innovation diffusion and the persons’ attitudes is analyzed, with implications on the diffusive respect of curriculum dissemination from the life cycle of innovation. This paper presents the following three conclusions after reviewing the theoretical research and sorting out the relevant literatures. First, curriculum dissemination originates from the theory of innovation diffusion, which recently integrates with institutionalization theory

  19. The special theory of Brownian relativity: equivalence principle for dynamic and static random paths and uncertainty relation for diffusion.

    Science.gov (United States)

    Mezzasalma, Stefano A

    2007-03-15

    The theoretical basis of a recent theory of Brownian relativity for polymer solutions is deepened and reexamined. After the problem of relative diffusion in polymer solutions is addressed, its two postulates are formulated in all generality. The former builds a statistical equivalence between (uncorrelated) timelike and shapelike reference frames, that is, among dynamical trajectories of liquid molecules and static configurations of polymer chains. The latter defines the "diffusive horizon" as the invariant quantity to work with in the special version of the theory. Particularly, the concept of universality in polymer physics corresponds in Brownian relativity to that of covariance in the Einstein formulation. Here, a "universal" law consists of a privileged observation, performed from the laboratory rest frame and agreeing with any diffusive reference system. From the joint lack of covariance and simultaneity implied by the Brownian Lorentz-Poincaré transforms, a relative uncertainty arises, in a certain analogy with quantum mechanics. It is driven by the difference between local diffusion coefficients in the liquid solution. The same transformation class can be used to infer Fick's second law of diffusion, playing here the role of a gauge invariance preserving covariance of the spacetime increments. An overall, noteworthy conclusion emerging from this view concerns the statistics of (i) static macromolecular configurations and (ii) the motion of liquid molecules, which would be much more related than expected.

  20. Verifying reciprocal relations for experimental diffusion coefficients in multicomponent mixtures

    DEFF Research Database (Denmark)

    Medvedev, Oleg; Shapiro, Alexander

    2003-01-01

    The goal of the present study is to verify the agreement of the available data on diffusion in ternary mixtures with the theoretical requirement of linear non-equilibrium thermodynamics consisting in symmetry of the matrix of the phenomenological coefficients. A common set of measured diffusion...... coefficients for a three-component mixture consists of four Fickian diffusion coefficients, each being reported separately. However, the Onsager theory predicts the existence of only three independent coefficients, as one of them disappears due to the symmetry requirement. Re-calculation of the Fickian...... extended sets of experimental data and reliable thermodynamic models were available. The sensitivity of the symmetry property to different thermodynamic parameters of the models was also checked. (C) 2003 Elsevier Science B.V. All rights reserved....

  1. Metric diffusion along foliations

    CERN Document Server

    Walczak, Szymon M

    2017-01-01

    Up-to-date research in metric diffusion along compact foliations is presented in this book. Beginning with fundamentals from the optimal transportation theory and the theory of foliations; this book moves on to cover Wasserstein distance, Kantorovich Duality Theorem, and the metrization of the weak topology by the Wasserstein distance. Metric diffusion is defined, the topology of the metric space is studied and the limits of diffused metrics along compact foliations are discussed. Essentials on foliations, holonomy, heat diffusion, and compact foliations are detailed and vital technical lemmas are proved to aide understanding. Graduate students and researchers in geometry, topology and dynamics of foliations and laminations will find this supplement useful as it presents facts about the metric diffusion along non-compact foliation and provides a full description of the limit for metrics diffused along foliation with at least one compact leaf on the two dimensions.

  2. Atmospheric diffusion of large clouds

    Energy Technology Data Exchange (ETDEWEB)

    Crawford, T. V. [Univ. of California, Lawrence Radiation Lab., Livermore, California (United States)

    1967-07-01

    Clouds of pollutants travel within a coordinate system that is fixed to the earth's surface, and they diffuse and grow within a coordinate system fixed to the cloud's center. This paper discusses an approach to predicting the cloud's properties, within the latter coordinate system, on space scales of a few hundred meters to a few hundred kilometers and for time periods of a few days. A numerical cloud diffusion model is presented which starts with a cloud placed arbitrarily within the troposphere. Similarity theories of atmospheric turbulence are used to predict the horizontal diffusivity as a function of initial cloud size, turbulent atmospheric dissipation, and time. Vertical diffusivity is input as a function of time and height. Therefore, diurnal variations of turbulent diffusion in the boundary layer and effects of temperature inversions, etc. can be modeled. Nondiffusive cloud depletion mechanisms, such as dry deposition, washout, and radioactive decay, are also a part of this numerical model. An effluent cloud, produced by a reactor run at the Nuclear Rocket Development Station, Nevada, is discussed in this paper. Measurements on this cloud, for a period of two days, are compared to calculations with the above numerical cloud diffusion model. In general, there is agreement. within a factor of two, for airborne concentrations, cloud horizontal area, surface air concentrations, and dry deposition as airborne concentration decreased by seven orders of magnitude during the two-day period. (author)

  3. Ag diffusion in cubic silicon carbide

    International Nuclear Information System (INIS)

    Shrader, David; Khalil, Sarah M.; Gerczak, Tyler; Allen, Todd R.; Heim, Andrew J.; Szlufarska, Izabela; Morgan, Dane

    2011-01-01

    The diffusion of Ag impurities in bulk 3C-SiC is studied using ab initio methods based on density functional theory. This work is motivated by the desire to reduce transport of radioactive Ag isotopes through the SiC boundary layer in the Tristructural-Isotropic (TRISO) fuel pellet, which is a significant concern for the Very High Temperature Reactor (VHTR) nuclear reactor concept. The structure and stability of charged Ag and Ag-vacancy clusters in SiC are calculated. Relevant intrinsic SiC defect energies are also determined. The most stable state for the Ag impurity in SiC is found to be a Ag atom substituting on the Si sub-lattice and bound to a C vacancy. Bulk diffusion coefficients are estimated for different impurity states and values are all found to have very high activation energy. The impurity state with the lowest activation energy for diffusion is found to be the Ag interstitial, with an activation energy of approximately 7.9 eV. The high activation energies for Ag diffusion in bulk 3C-SiC cause Ag transport to be very slow in the bulk and suggests that observed Ag transport in this material is due to an alternative mechanism (e.g., grain boundary diffusion).

  4. Fundamental laws of separation by the gaseous diffusion process; Lois de separation elementaires en diffusion gazeuse

    Energy Technology Data Exchange (ETDEWEB)

    Bouligand, G M [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1964-07-01

    Using the Knudsen's law for the flow of each component of a gaseous mixture through a porous membrane, we derive the overall separation laws and the separation power for one stage of diffusion: Various types of stages differing by the geometrical configuration and the flow nature are considered. For the sake of simplicity physical phenomena causing a loss of separation efficiency are neglected. Computation show the advantages of counter-current type stage with one entering and two leaving flows. A more refined theory of separation can be derived with the same basis of this work. (author) [French] A partir de la loi de Knudsen exprimant les debits elementaires des constituants d'un melange gazeux a travers une membrane poreuse on determine les lois et la puissance de separation de differents modeles de diffuseurs definie par leurs configurations et la nature des ecoulements gazeux. Four simplifier il n'a pas ete tenu compte des divers phenomenes physiques inherents a la diffusion et qui reduisent generalement le facteur de separation. Ces calculs font prevoir les avantages des diffuseurs du type contrecourant a trois ouvertures et peuvent servir de guide dans une theorie plus complete de la separation. (auteur)

  5. A J matrix engine for density functional theory calculations

    International Nuclear Information System (INIS)

    White, C.A.; Head-Gordon, M.

    1996-01-01

    We introduce a new method for the formation of the J matrix (Coulomb interaction matrix) within a basis of Cartesian Gaussian functions, as needed in density functional theory and Hartree endash Fock calculations. By summing the density matrix into the underlying Gaussian integral formulas, we have developed a J matrix open-quote open-quote engine close-quote close-quote which forms the exact J matrix without explicitly forming the full set of two electron integral intermediates. Several precomputable quantities have been identified, substantially reducing the number of floating point operations and memory accesses needed in a J matrix calculation. Initial timings indicate a speedup of greater than four times for the (pp parallel pp) class of integrals with speedups increasing to over ten times for (ff parallel ff) integrals. copyright 1996 American Institute of Physics

  6. Strong Stationary Duality for Diffusion Processes

    OpenAIRE

    Fill, James Allen; Lyzinski, Vince

    2014-01-01

    We develop the theory of strong stationary duality for diffusion processes on compact intervals. We analytically derive the generator and boundary behavior of the dual process and recover a central tenet of the classical Markov chain theory in the diffusion setting by linking the separation distance in the primal diffusion to the absorption time in the dual diffusion. We also exhibit our strong stationary dual as the natural limiting process of the strong stationary dual sequence of a well ch...

  7. Multi-charge-state molecular dynamics and self-diffusion coefficient in the warm dense matter regime

    Science.gov (United States)

    Fu, Yongsheng; Hou, Yong; Kang, Dongdong; Gao, Cheng; Jin, Fengtao; Yuan, Jianmin

    2018-01-01

    We present a multi-ion molecular dynamics (MIMD) simulation and apply it to calculating the self-diffusion coefficients of ions with different charge-states in the warm dense matter (WDM) regime. First, the method is used for the self-consistent calculation of electron structures of different charge-state ions in the ion sphere, with the ion-sphere radii being determined by the plasma density and the ion charges. The ionic fraction is then obtained by solving the Saha equation, taking account of interactions among different charge-state ions in the system, and ion-ion pair potentials are computed using the modified Gordon-Kim method in the framework of temperature-dependent density functional theory on the basis of the electron structures. Finally, MIMD is used to calculate ionic self-diffusion coefficients from the velocity correlation function according to the Green-Kubo relation. A comparison with the results of the average-atom model shows that different statistical processes will influence the ionic diffusion coefficient in the WDM regime.

  8. Addimer diffusions on Si(100)

    International Nuclear Information System (INIS)

    Lee, Gun Do; Wang, C. Z.; Lu, Z. Y.; Ho, K. M.

    1999-01-01

    The diffusion pathways along the trough and between the trough and the dimer row on the Si(100) surface are investigated by tight-binding molecular dynamics calculations using the environment dependent tight-binding silicon potential and by ab initio calculations using the Car-Parrinello method. The studies discover new diffusion pathways consisting of rotation of addimer. The calculated energy barrier are in excellent agreement with experiment. The rotational diffusion pathway between the trough and the dimer row is much more energetically favorable than other diffusion pathways by parallel and perpendicular addimer. The new pathway along the trough is nearly same as the energy barrier of the diffusion pathway by dissociation of the addimer

  9. Effects on nuclear fusion reaction on diffusion and thermal conduction in a magnetoplasma

    International Nuclear Information System (INIS)

    Sakai, Kazuo; Aono, Osamu.

    1976-12-01

    In spite of the well spread belief in the field of irreversible thermodynamics, vectorial phenomena couple thermodynamically with the scalar phenomena. Transport coefficients concerning the diffusion and the thermal conduction across a strong magnetic field are calculated in the presence of the deuteron-triton fusion reaction on the basis of the gas kinetic theory. When the reaction takes place, the diffusion increases and the thermal conduction decreases. Effects of the reaction exceed those of the Coulomb collision as the temperature is high enough. (auth.)

  10. Model calculation of the characteristic mass for convective and diffusive vapor transport in graphite furnace atomic absorption spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Bencs, László, E-mail: bencs.laszlo@wigner.mta.hu [Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest (Hungary); Laczai, Nikoletta [Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest (Hungary); Ajtony, Zsolt [Institute of Food Science, University of West Hungary, H-9200 Mosonmagyaróvár, Lucsony utca 15–17 (Hungary)

    2015-07-01

    A combination of former convective–diffusive vapor-transport models is described to extend the calculation scheme for sensitivity (characteristic mass — m{sub 0}) in graphite furnace atomic absorption spectrometry (GFAAS). This approach encompasses the influence of forced convection of the internal furnace gas (mini-flow) combined with concentration diffusion of the analyte atoms on the residence time in a spatially isothermal furnace, i.e., the standard design of the transversely heated graphite atomizer (THGA). A couple of relationships for the diffusional and convectional residence times were studied and compared, including in factors accounting for the effects of the sample/platform dimension and the dosing hole. These model approaches were subsequently applied for the particular cases of Ag, As, Cd, Co, Cr, Cu, Fe, Hg, Mg, Mn, Mo, Ni, Pb, Sb, Se, Sn, V and Zn analytes. For the verification of the accuracy of the calculations, the experimental m{sub 0} values were determined with the application of a standard THGA furnace, operating either under stopped, or mini-flow (50 cm{sup 3} min{sup −1}) of the internal sheath gas during atomization. The theoretical and experimental ratios of m{sub 0}(mini-flow)-to-m{sub 0}(stop-flow) were closely similar for each study analyte. Likewise, the calculated m{sub 0} data gave a fairly good agreement with the corresponding experimental m{sub 0} values for stopped and mini-flow conditions, i.e., it ranged between 0.62 and 1.8 with an average of 1.05 ± 0.27. This indicates the usability of the current model calculations for checking the operation of a given GFAAS instrument and the applied methodology. - Highlights: • A calculation scheme for convective–diffusive vapor loss in GFAAS is described. • Residence time (τ) formulas were compared for sensitivity (m{sub 0}) in a THGA furnace. • Effects of the sample/platform dimension and dosing hole on τ were assessed. • Theoretical m{sub 0} of 18 analytes were

  11. Calculation of the hyperfine interaction using an effective-operator form of many-body theory

    International Nuclear Information System (INIS)

    Garpman, S.; Lindgren, I.; Lindgren, J.; Morrison, J.

    1975-01-01

    The effective-operator form of many-body theory is reviewed and applied to the calculation of the hyperfine structure. Numerical results are given for the 2p, 3p, and 4p excited states of Li and the 3p state of Na. This is the first complete calculation of the hyperfine structure using an effective-operator form of perturbation theory. As in the Brueckner-Goldstone form of many-body theory, the various terms in the perturbation expansion are represented by Feynman diagrams which correspond to basic physical processes. The angular part of the perturbation diagrams are evaluated by taking advantage of the formal analogy between the Feynman diagrams and the angular-momentum diagrams, introduced by Jucys et al. The radial part of the diagrams is calculated by solving one- and two-particle equations for the particular linear combination of excited states that contribute to the Feynman diagrams. In this way all second- and third-order effects are accurately evaluated without explicitly constructing the excited orbitals. For the 2p state of Li our results are in agreement with the calculations of Nesbet and of Hameed and Foley. However, our quadrupole calculation disagrees with the work of Das and co-workers. The many-body results for Li and Na are compared with semiempirical methods for evaluating the quadrupole moment from the hyperfine interaction, and a new quadrupole moment of 23 Na is given

  12. Adsorption and diffusion characteristics of lithium on hydrogenated α- and β-silicene

    Directory of Open Access Journals (Sweden)

    Fadil Iyikanat

    2017-08-01

    Full Text Available Using first-principles density functional theory calculations, we investigate adsorption properties and the diffusion mechanism of a Li atom on hydrogenated single-layer α- and β-silicene on a Ag(111 surface. It is found that a Li atom binds strongly on the surfaces of both α- and β-silicene, and it forms an ionic bond through the transfer of charge from the adsorbed atom to the surface. The binding energies of a Li atom on these surfaces are very similar. However, the diffusion barrier of a Li atom on H-α-Si is much higher than that on H-β-Si. The energy surface calculations show that a Li atom does not prefer to bind in the vicinity of the hydrogenated upper-Si atoms. Strong interaction between Li atoms and hydrogenated silicene phases and low diffusion barriers show that α- and β-silicene are promising platforms for Li-storage applications.

  13. Inverse diffusion theory of photoacoustics

    International Nuclear Information System (INIS)

    Bal, Guillaume; Uhlmann, Gunther

    2010-01-01

    This paper analyzes the reconstruction of diffusion and absorption parameters in an elliptic equation from knowledge of internal data. In the application of photoacoustics, the internal data are the amount of thermal energy deposited by high frequency radiation propagating inside a domain of interest. These data are obtained by solving an inverse wave equation, which is well studied in the literature. We show that knowledge of two internal data based on well-chosen boundary conditions uniquely determines two constitutive parameters in diffusion and Schrödinger equations. Stability of the reconstruction is guaranteed under additional geometric constraints of strict convexity. No geometric constraints are necessary when 2n internal data for well-chosen boundary conditions are available, where n is spatial dimension. The set of well-chosen boundary conditions is characterized in terms of appropriate complex geometrical optics solutions

  14. Theory of ion-temperature-gradient-driven turbulence in tokamaks

    International Nuclear Information System (INIS)

    Lee, G.S.; Diamond, P.H.

    1986-01-01

    An analytic theory of ion-temperature-gradient-driven turbulence in tokamaks is presented. Energy-conserving, renormalized spectrum equations are derived and solved in order to obtain the spectra of stationary ion-temperature-gradient-driven turbulence. Corrections to mixing-length estimates are calculated explicitly. The resulting anomalous ion thermal diffusivity chi/sub i/ = 0.4[(π/2)ln(1 + eta/sub i/)] 2 [(1 + eta/sub i/)/tau] 2 rho/sub s/ 2 c/sub s//L/sub s/ is derived and is found to be consistent with experimentally-deduced thermal diffusivities. The associated electron thermal diffusivity and particle and heat-pinch velocities are also calculated. The effect of impurity gradients on saturated ion-temperature-gradient-driven turbulence is discussed and a related explanation of density profile steepening during Z-mode operation is proposed. 35 refs., 4 figs

  15. Contribution to the build-up of a core calculation frame: comparison between ''diffusion'' and ''SPn'' operators on various configurations of the first N4 core

    International Nuclear Information System (INIS)

    Magat, Ph.

    1997-04-01

    The aim of this study is to compare two calculation methods implemented in the neutronic code CRONOS 2: the diffusion approximation and the SP n method. The APOLLO 2 code is used to build the multiparameter cross section libraries.The comparison is based on the first core of N4 type Chooz reactor. The rod worth and the power map have been calculated. Some recommendations about the SP n development order of flux are made and the results show that the diffusion calculations over-estimate the black rod efficiency up to 10%. (A.C.)

  16. Theory and application of the RAZOR two-dimensional continuous energy lattice physics code

    International Nuclear Information System (INIS)

    Zerkle, M.L.; Abu-Shumays, I.K.; Ott, M.W.; Winwood, J.P.

    1997-01-01

    The theory and application of the RAZOR two-dimensional, continuous energy lattice physics code are discussed. RAZOR solves the continuous energy neutron transport equation in one- and two-dimensional geometries, and calculates equivalent few-group diffusion theory constants that rigorously account for spatial and spectral self-shielding effects. A dual energy resolution slowing down algorithm is used to reduce computer memory and disk storage requirements for the slowing down calculation. Results are presented for a 2D BWR pin cell depletion benchmark problem

  17. Theoretical model estimation of guest diffusion in Metal-Organic Frameworks (MOFs)

    KAUST Repository

    Zheng, Bin

    2015-08-11

    Characterizing molecule diffusion in nanoporous matrices is critical to understanding the novel chemical and physical properties of metal-organic frameworks (MOFs). In this paper, we developed a theoretical model to fastly and accurately compute the diffusion rate of guest molecules in a zeolitic imidazolate framework-8 (ZIF-8). The ideal gas or equilibrium solution diffusion model was modified to contain the effect of periodical media via introducing the possibility of guests passing through the framework gate. The only input in our model is the energy barrier of guests passing through the MOF’s gate. Molecular dynamics (MD) methods were employed to gather the guest density profile, which then was used to deduce the energy barrier values. This produced reliable results that require a simulation time of 5 picoseconds, which is much shorter when using pure MD methods (in the billisecond scale) . Also, we used density functional theory (DFT) methods to obtain the energy profile of guests passing through gates, as this does not require specification of a force field for the MOF degrees of freedom. In the DFT calculation, we only considered one gate of MOFs each time; as this greatly reduced the computational cost. Based on the obtained energy barrier values we computed the diffusion rate of alkane and alcohol in ZIF-8 using our model, which was in good agreement with experimental test results and the calculation values from standard MD model. Our model shows the advantage of obtaining accurate diffusion rates for guests in MOFs for a lower computational cost and shorter calculation time. Thus, our analytic model calculation is especially attractive for high-throughput computational screening of the dynamic performance of guests in a framework.

  18. Parquet theory in nuclear structure calculations

    International Nuclear Information System (INIS)

    Bergli, Elise

    2010-01-01

    The thesis concerns a numerical implementation of the Parquet summation of diagrams within Green's functions theory applied to calculations of nuclear systems. The main motivation has been to investigate whether it is possible to develop this approach to a level comparable in accuracy and reliability to other ab initio nuclear structure methods. The Green's functions approach is theoretically well-established in many-body theory, but to our knowledge, no actual application to nuclear systems has been previously published. It has a number of desirable properties, foremost the gently scaling with system size compared to direct diagonalization and the closeness to experimentally accessible quantities. The main drawback is the numerical instabilities due to the pole structure of the one-particle propagator, leading to convergence difficulties. This issue is one of the main focal points of the work presented in this thesis, and strategies to improve the convergence properties are described and investigated. We have applied the method both to a simple model which can be solved by exact diagonalization and to the more realistic 4 He system. The results shows that our implementation is close to the exact solution in the simple model as long as the interaction strengths are small. As the number of particles increases, convergence is increasingly hard to obtain. In the 4 He case, we obtain results in the vicinity of the results from comparable approaches. The numerical in-stabilities in the current implementation still prevents the desired accuracy and stability necessary to achieve the current benchmark standards. (Author)

  19. Contribution to a neutronic calculation scheme for pressurized water reactors

    International Nuclear Information System (INIS)

    Martin Del Campo, C.

    1987-01-01

    This research thesis aims at developing and validating the set of data and codes which build up the neutron computation scheme of pressurized water reactors. More precisely, it focuses on the improvement of the precision of calculation of command clusters (absorbing components which can be inserted into the core to control the reactivity), and on the modelling of reflector representation (material placed around the core and reflecting back the escaping neutrons). For the first case, a precise calculation is performed, based on the transport theory. For the second case, diffusion constants obtained in the previous case and simplified equations are used to reduce the calculation cost

  20. Carbon diffusion in molten uranium: an ab initio molecular dynamics study

    Science.gov (United States)

    Garrett, Kerry E.; Abrecht, David G.; Kessler, Sean H.; Henson, Neil J.; Devanathan, Ram; Schwantes, Jon M.; Reilly, Dallas D.

    2018-04-01

    In this work we used ab initio molecular dynamics within the framework of density functional theory and the projector-augmented wave method to study carbon diffusion in liquid uranium at temperatures above 1600 K. The electronic interactions of carbon and uranium were described using the local density approximation (LDA). The self-diffusion of uranium based on this approach is compared with literature computational and experimental results for liquid uranium. The temperature dependence of carbon and uranium diffusion in the melt was evaluated by fitting the resulting diffusion coefficients to an Arrhenius relationship. We found that the LDA calculated activation energy for carbon was nearly twice that of uranium: 0.55 ± 0.03 eV for carbon compared to 0.32 ± 0.04 eV for uranium. Structural analysis of the liquid uranium-carbon system is also discussed.

  1. Livestock vaccine adoption among poor farmers in Bolivia: remembering innovation diffusion theory.

    Science.gov (United States)

    Heffernan, Claire; Thomson, Kim; Nielsen, Louise

    2008-05-02

    The paper explores the low uptake of livestock vaccination among poor farming communities in Bolivia utilising core elements of the original innovation diffusion theory. Contrary to the recent literature, we found that vaccination behaviour was strongly linked to social and cultural, rather than economic, drivers. While membership in a group increased uptake, the 'hot' and 'cold' distinctions which dictate health versus illness within Andean cosmology also played a role, with vaccination viewed as a means of addressing underlying imbalances. We concluded that uptake of livestock vaccination was unlikely to improve without knowledge transfer that acknowledges local epistemologies for livestock disease.

  2. Calculation of the spin-isospin response functions in an extended semi-classical theory

    International Nuclear Information System (INIS)

    Chanfray, G.

    1987-01-01

    We present a semi-classical calculation of the spin isospin response-functions beyond Thomas-Fermi theory. We show that surface-peaked ℎ 2 corrections reduce the collective effects predicted by Thomas-Fermi calculations. These effects, small for a volume response, become important for surface responses probed by hadrons. This yields a considerable improvement of the agreement with the (p, p') Los Alamos data

  3. A transmission probability method for calculation of neutron flux distributions in hexagonal geometry

    International Nuclear Information System (INIS)

    Wasastjerna, F.; Lux, I.

    1980-03-01

    A transmission probability method implemented in the program TPHEX is described. This program was developed for the calculation of neutron flux distributions in hexagonal light water reactor fuel assemblies. The accuracy appears to be superior to diffusion theory, and the computation time is shorter than that of the collision probability method. (author)

  4. A numerical study of the eigenvalues in the neutron diffusion theory

    International Nuclear Information System (INIS)

    Lima Bezerra, J. de.

    1982-12-01

    A systematic numerical study for the eigenvalue problem in one dimension was carried out. A computer code RED2G was developed to obtain and to discuss a number of numerical solutions concerning eigenvalues problems originating from the discretization of the two groups neutron diffusion equation in one dimension and steady state. The problem of eigenvalues was created from the discretization by the method of finite differences. The solutions were obtained by four different iterative methods, i.e. Power, Wielandt-1, Wielandt-2 and accelerated Power with the Chebyshev polinomials. The numerical results given by the solution of the two test-problems indicate that the RED2G code is fast and efficient in these calculations and the Wielandt-2 method has been found to be the best both in respect of rapidity of calculations as well as programation effort required. (E.G.) [pt

  5. Co-doping with antimony to control phosphorous diffusion in germanium

    KAUST Repository

    Tahini, H. A.

    2013-02-15

    In germanium, phosphorous and antimony diffuse quickly and as such their transport must be controlled in order to design efficient n-typed doped regions. Here, density functional theory based calculations are used to predict the influence of double donor co-doping on the migration activation energies of vacancy-mediated diffusion processes. The migration energy barriers for phosphorous and antimony were found to be increased significantly when larger clusters involving two donor atoms and a vacancy were formed. These clusters are energetically stable and can lead to the formation of even larger clusters involving a number of donor atoms around a vacancy, thereby affecting the properties of devices.

  6. Analysis of core calculation schemes for advanced water reactors

    International Nuclear Information System (INIS)

    Nicolas, Anne

    1989-01-01

    This research thesis addresses the analysis of the core control of sub-moderated water reactors with plutonium fuel and varying spectrum. Firstly, a calculation scheme is defined, based on transport theory for the three existing assembly configurations. It is based on the efficiency analysis of the control cluster and of the flow sheet shape in the assembly. Secondly, studies of the assembly with control cluster and within a theory of diffusion with homogenization or detailed assembly representation are performed by taking the environment into account in order to assess errors. Thirdly, due to the presence of a very efficient absorbent in control clusters, a deeper physical analysis requires the study of the flow gradient existing at the interface between assemblies. A parameter is defined to assess this gradient, and theoretically calculated by using finite elements. Developed software is validated [fr

  7. Higher order perturbation theory - An example for discussion

    International Nuclear Information System (INIS)

    Lewins, J.D.; Parks, G.; Babb, A.L.

    1986-01-01

    Higher order perturbation theory is developed in the form of a Taylor series expansion to third order to calculate the thermal utilization of a nonuniform cell. The development takes advantage of the self-adjoint property of the diffusion operator to provide a simple development of this illustration of generalized perturbation theory employing scalar perturbation parameters. The results show how a designer might employ a second-order theory to quantify proposed design improvements, together with the limitations of second- and third-order theory. The chosen example has an exact optimization solution and thus provides a clear understanding of the role of perturbation theory at its various orders. Convergence and the computational advantages and disadvantages of the method are discussed

  8. Fuel management and core design code systems for pressurized water reactor neutronic calculations

    International Nuclear Information System (INIS)

    Ahnert, C.; Arayones, J.M.

    1985-01-01

    A package of connected code systems for the neutronic calculations relevant in fuel management and core design has been developed and applied for validation to the startup tests and first operating cycle of a 900MW (electric) PWR. The package includes the MARIA code system for the modeling of the different types of PWR fuel assemblies, the CARMEN code system for detailed few group diffusion calculations for PWR cores at operating and burnup conditions, and the LOLA code system for core simulation using onegroup nodal theory parameters explicitly calculated from the detailed solutions

  9. Degenerate nonlinear diffusion equations

    CERN Document Server

    Favini, Angelo

    2012-01-01

    The aim of these notes is to include in a uniform presentation style several topics related to the theory of degenerate nonlinear diffusion equations, treated in the mathematical framework of evolution equations with multivalued m-accretive operators in Hilbert spaces. The problems concern nonlinear parabolic equations involving two cases of degeneracy. More precisely, one case is due to the vanishing of the time derivative coefficient and the other is provided by the vanishing of the diffusion coefficient on subsets of positive measure of the domain. From the mathematical point of view the results presented in these notes can be considered as general results in the theory of degenerate nonlinear diffusion equations. However, this work does not seek to present an exhaustive study of degenerate diffusion equations, but rather to emphasize some rigorous and efficient techniques for approaching various problems involving degenerate nonlinear diffusion equations, such as well-posedness, periodic solutions, asympt...

  10. A simple formalism for diffusion coefficient calculations in cells having a small optical thickness

    International Nuclear Information System (INIS)

    Benoist, Pierre.

    1980-04-01

    A very simple formalism, using directionnal first flight collision probabilities, is established; it is assigned to the calculation of the diffusion coefficients in cells having a small optical thickness. This formalism can be used, at least as a first approximation, in lattices of sodium-cooled fast reactors or of light water reactors. However, due to the two assumptions -cylindricalization of the cell and restriction to the zeroth order term in B 2 (k)- this formalissm cannot be used for sodium-voided or gas-cooled fast reactor lattices [fr

  11. Microhartree precision in density functional theory calculations

    Science.gov (United States)

    Gulans, Andris; Kozhevnikov, Anton; Draxl, Claudia

    2018-04-01

    To address ultimate precision in density functional theory calculations we employ the full-potential linearized augmented plane-wave + local-orbital (LAPW + lo) method and justify its usage as a benchmark method. LAPW + lo and two completely unrelated numerical approaches, the multiresolution analysis (MRA) and the linear combination of atomic orbitals, yield total energies of atoms with mean deviations of 0.9 and 0.2 μ Ha , respectively. Spectacular agreement with the MRA is reached also for total and atomization energies of the G2-1 set consisting of 55 molecules. With the example of α iron we demonstrate the capability of LAPW + lo to reach μ Ha /atom precision also for periodic systems, which allows also for the distinction between the numerical precision and the accuracy of a given functional.

  12. On the calculation of finite-temperature effects in field theories

    International Nuclear Information System (INIS)

    Brandt, F.T.; Frenkel, J.; Taylor, J.C.

    1991-03-01

    We discuss an alternative method for computing finite-temperature effects in field theories, within the framework of the imaginary-time formalism. Our approach allows for a systematic calculation of the high temperature expansion in terms of Riemann Zeta functions. The imaginary-time result is analytically continued to the complex plane. We are able to obtain the real-time limit of the real and the imaginary parts of the Green functions. (author)

  13. Calculation of higher order radiation corrections to beta decay of hyperons in the Glashow-Weinberg-Salam theory

    International Nuclear Information System (INIS)

    Margaritisz, Tanaszisz

    1984-01-01

    The Glashow-Weinberg-Salam theory of unified electromagnetic and weak interactions, believed to be the correct quantum theory of these interactions, possesses the great advantage of being renormable. Thus the perturbation theory is applicable to calculate the radiative corrections of the tree-graph results. The present paper describes the detailed calculation of one-loop corrections to beta decay of hyperons. After defining the theory and fixing the gauge and renormalization conventions, the equations of weak and electromagnetic one-loop corrections are derived. Numerical evaluation of the equations was helped by algebraic and integrator computer codes. The results are directly comparable to experimental data. (D.Gy.)

  14. A nonlinear theory of cosmic ray pitch angle diffusion in homogeneous magnetostatic turbulence

    International Nuclear Information System (INIS)

    Goldstein, M.L.

    1975-04-01

    A plasma strong turbulence, weak coupling theory is applied to the problem of cosmic ray pitch angle scattering in magnetostatic turbulence. The theory used is a rigorous generalization of Weinstock's resonance-broadening theory and contains no ad hoc approximations. A detailed calculation is presented for a model of slab turbulence with an exponential correlation function. The results agree well with numerical simulations. The rigidity dependence of the pitch angle scattering coefficient differs from that found by previous researchers. The differences result from an inadequate treatment of particle trajectories near 90 0 pitch angle in earlier work

  15. Adding Innovation Diffusion Theory to the Technology Acceptance Model: Supporting Employees' Intentions to Use E-Learning Systems

    Science.gov (United States)

    Lee, Yi-Hsuan; Hsieh, Yi-Chuan; Hsu, Chia-Ning

    2011-01-01

    This study intends to investigate factors affecting business employees' behavioral intentions to use the e-learning system. Combining the innovation diffusion theory (IDT) with the technology acceptance model (TAM), the present study proposes an extended technology acceptance model. The proposed model was tested with data collected from 552…

  16. FEMSYN - a code system to solve multigroup diffusion theory equations using a variety of solution techniques. Part 4 : SYNTHD - The synthesis module

    International Nuclear Information System (INIS)

    Jagannathan, V.

    1985-01-01

    For solving the multigroup diffusion theory equations in 3-D problems in which the material properties are uniform in large segments of axial direction, the synthesis method is known to give fairly accurate results, at very low computational cost. In the code system FEMSYN, the single channel continuous flux synthesis option has been incorporated. One can generate the radial trail functions by either finite difference method (FDM) or finite element method (FEM). The axial mixing functions can also be found by either FDM or FEM. Use of FEM for both radial and axial directions is found to reduce the calculation time considerably. One can determine eigenvalue, 3-D flux and power distributions with FEMSYN. In this report, a detailed discription of the synthesis module SYNTHD is given. (author)

  17. Monte Carlo dose calculations for BNCT treatment of diffuse human lung tumours

    International Nuclear Information System (INIS)

    Altieri, S.; Bortolussi, S.; Bruschi, P.

    2006-01-01

    In order to test the possibility to apply BNCT in the core of diffuse lung tumours, dose distribution calculations were made. The simulations were performed with the Monte Carlo code MCNP.4c2, using the male computational phantom Adam, version 07/94. Volumes of interest were voxelized for the tally requests, and results were obtained for tissues with and without Boron. Different collimated neutron sources were tested in order to establish the proper energies, as well as single and multiple beams to maximize neutron flux uniformity inside the target organs. Flux and dose distributions are reported. The use of two opposite epithermal neutron collimated beams insures good levels of dose homogeneity inside the lungs, with a substantially lower radiation dose delivered to surrounding structures. (author)

  18. A new scaling for the rotational diffusion of molecular probes in polymer solutions.

    Science.gov (United States)

    Qing, Jing; Chen, Anpu; Zhao, Nanrong

    2017-12-13

    In the present work, we propose a new scaling form for the rotational diffusion coefficient of molecular probes in semi-dilute polymer solutions, based on a theoretical study. The mean-field theory for depletion effect and semi-empirical scaling equation for the macroscopic viscosity of polymer solutions are properly incorporated to specify the space-dependent concentration and viscosity profiles in the vicinity of the probe surface. Following the scheme of classical fluid mechanics, we numerically evaluate the shear torque exerted on the probes, which then allows us to further calculate the rotational diffusion coefficient D r . Particular attention is given to the scaling behavior of the retardation factor R rot ≡ D/D r with D being the diffusion coefficient in pure solvent. We find that R rot has little relevance to the macroscopic viscosity of the polymer solution, while it can be well featured by the characteristic length scale r h /δ, i.e. the ratio between the hydrodynamic radius of the probe r h and the depletion thickness δ. Correspondingly, we obtain a novel scaling form for the rotational retardation factor, following R rot = exp[a(r h /δ) b ] with rather robust parameters of a ≃ 0.51 and b ≃ 0.56. We apply the theory to an extensive calculation for various probes in specific polymer solutions of poly(ethylene glycol) (PEG) and dextran. Our theoretical results show good agreements with the experimental data, and clearly demonstrate the validity of the new scaling form. In addition, the difference of the scaling behavior between translational and rotational diffusions is clarified, from which we conclude that the depletion effect plays a more significant role on the local rotational diffusion rather than the long-range translation diffusion.

  19. Improved age-diffusion model for low-energy electron transport in solids. I. Theory

    International Nuclear Information System (INIS)

    Devooght, J.; Dubus, A.; Dehaes, J.C.

    1987-01-01

    We have developed in this paper a semianalytical electron transport model designed for parametric studies of secondary-electron emission induced by low-energy electrons (keV range) and by fast light ions (100 keV range). The primary-particle transport is assumed to be known and to give rise to an internal electron source. The importance of the nearly isotropic elastic scattering in the secondary-electron energy range (50 eV) and the slowing-down process strongly reduce the influence of the anisotropy of the internal electron source, and the internal electron flux is nearly isotropic as is evidenced by the experimental results. The differential energy behavior of the inelastic scattering kernel is very complicated and the real kernel is replaced by a synthetic scattering kernel of which parameters are obtained by energy and angle moments conservation. Through a P 1 approximation and the use of the synthetic scattering kernel, the Boltzmann equation is approximated by a diffusion--slowing-down equation for the isotropic part of the internal electron flux. The energy-dependent partial reflection boundary condition reduces to a Neumann-Dirichlet boundary condition. An analytical expression for the Green's function of the diffusion--slowing-down equation with the surface boundary condition is obtained by means of approximations close to the age-diffusion theory and the model allows for transient conditions. Independently from the ''improved age-diffusion'' model, a correction formula is developed in order to take into account the backscattering of primary electrons for an incident-electron problem

  20. Magnetic moment calculation for p+d→ 3 He+γ process in Big=bang nucleosynthesis with effective field theory

    International Nuclear Information System (INIS)

    Bayegan, S.; Sadeghi, H.

    2004-01-01

    In big-bang nucleosynthesis, processes relevant ti increasing of nucleon density are more important. One of the theories that its solutions more accurately explain the experimental works is Effective Field Theory in this paper. Magnetic moment (χM1) for radiative capture of protons by deuterons p + d → 3 He+γ process is calculated using Effective Field Theory. The calculation includes coulomb interaction up to next-to -next-leading order (N 2 LO)

  1. Guide to precision calculations in Dyson close-quote s hierarchical scalar field theory

    International Nuclear Information System (INIS)

    Godina, J.J.; Meurice, Y.; Oktay, M.B.; Niermann, S.

    1998-01-01

    The goal of this article is to provide a practical method to calculate, in a scalar theory, accurate numerical values of the renormalized quantities which could be used to test any kind of approximate calculation. We use finite truncations of the Fourier transform of the recursion formula for Dyson close-quote s hierarchical model in the symmetric phase to perform high-precision calculations of the unsubtracted Green close-quote s functions at zero momentum in dimension 3, 4, and 5. We use the well-known correspondence between statistical mechanics and field theory in which the large cutoff limit is obtained by letting β reach a critical value β c (with up to 16 significant digits in our actual calculations). We show that the round-off errors on the magnetic susceptibility grow like (β c -β) -1 near criticality. We show that the systematic errors (finite truncations and volume) can be controlled with an exponential precision and reduced to a level lower than the numerical errors. We justify the use of the truncation for calculations of the high-temperature expansion. We calculate the dimensionless renormalized coupling constant corresponding to the 4-point function and show that when β→β c , this quantity tends to a fixed value which can be determined accurately when D=3 (hyperscaling holds), and goes to zero like [Ln(β c -β)] -1 when D=4. copyright 1998 The American Physical Society

  2. Phase stability of TiO2 polymorphs from diffusion Quantum Monte Carlo

    International Nuclear Information System (INIS)

    Luo, Ye; Benali, Anouar; Shulenburger, Luke; Krogel, Jaron T; Heinonen, Olle; Kent, Paul R C

    2016-01-01

    Titanium dioxide, TiO 2 , has multiple applications in catalysis, energy conversion and memristive devices because of its electronic structure. Most of these applications utilize the naturally existing phases: rutile, anatase and brookite. Despite the simple form of TiO 2 and its wide uses, there is long-standing disagreement between theory and experiment on the energetic ordering of these phases that has never been resolved. We present the first analysis of phase stability at zero temperature using the highly accurate many-body fixed node diffusion Quantum Monte Carlo (QMC) method. We also include the effects of temperature by calculating the Helmholtz free energy including both internal energy and vibrational contributions from density functional perturbation theory based quasi harmonic phonon calculations. Our QMC calculations find that anatase is the most stable phase at zero temperature, consistent with many previous mean-field calculations. However, at elevated temperatures, rutile becomes the most stable phase. For all finite temperatures, brookite is always the least stable phase. (paper)

  3. Efficient implementation of the Monte Carlo method for lattice gauge theory calculations on the floating point systems FPS-164

    International Nuclear Information System (INIS)

    Moriarty, K.J.M.; Blackshaw, J.E.

    1983-01-01

    The computer program calculates the average action per plaquette for SU(6)/Z 6 lattice gauge theory. By considering quantum field theory on a space-time lattice, the ultraviolet divergences of the theory are regulated through the finite lattice spacing. The continuum theory results can be obtained by a renormalization group procedure. Making use of the FPS Mathematics Library (MATHLIB), we are able to generate an efficient code for the Monte Carlo algorithm for lattice gauge theory calculations which compares favourably with the performance of the CDC 7600. (orig.)

  4. Moessbauer effect and vacancy diffusion

    International Nuclear Information System (INIS)

    Gunther, L.

    1976-01-01

    A dynamical theory of vacancy diffusion which was motivated by the need to explain recent experimental results for the Moessbauer spectra of Fe in Cu, Fe in Au and Fe in Al is presented. Diffusion in these systems is dominated by the vacancy mechanism, which involves strong correlations between successive jumps. The theory developed by Singwi and Sjoelander for the Moessbauer spectrum of a diffusing nucleus is therefore not applicable. The inverse of the normalized Moessbauer spectrum evaluated at zero frequency is introduced as a useful means of comparing experimental with theoretical spectral widths

  5. Calculation of the separate parameters of a countercurrent centrifuge with an axially varying internal flow

    International Nuclear Information System (INIS)

    Migliavacca, S.C.P.

    1991-01-01

    A review of the isotope separation theory for the countercurrent gas centrifuge is presented. The diffusion-convection equation is solved according to the ONSAGER-COHEN solution for the constant internal flow and adapted to an axially varying countercurrent flow. Based on that theory, a numerical program is developed for the calculation of the isotopic compositions and the separative parameters of the centrifuge. The influence of the feed flow and the internal parameters. Like cut and countercurrent flow, on the separative parameters is then analysed for a model-centrifuge, which afterwards is optimized with respect to its separative power. Finally, a comparison between the present calculation procedure and some published results, provided by different theories, shows deviations lower then 20%. (author)

  6. Feasibility study on embedded transport core calculations

    International Nuclear Information System (INIS)

    Ivanov, B.; Zikatanov, L.; Ivanov, K.

    2007-01-01

    The main objective of this study is to develop an advanced core calculation methodology based on embedded diffusion and transport calculations. The scheme proposed in this work is based on embedded diffusion or SP 3 pin-by-pin local fuel assembly calculation within the framework of the Nodal Expansion Method (NEM) diffusion core calculation. The SP 3 method has gained popularity in the last 10 years as an advanced method for neutronics calculation. NEM is a multi-group nodal diffusion code developed, maintained and continuously improved at the Pennsylvania State University. The developed calculation scheme is a non-linear iteration process, which involves cross-section homogenization, on-line discontinuity factors generation, and boundary conditions evaluation by the global solution passed to the local calculation. In order to accomplish the local calculation, a new code has been developed based on the Finite Elements Method (FEM), which is capable of performing both diffusion and SP 3 calculations. The new code will be used in the framework of the NEM code in order to perform embedded pin-by-pin diffusion and SP 3 calculations on fuel assembly basis. The development of the diffusion and SP 3 FEM code is presented first following by its application to several problems. Description of the proposed embedded scheme is provided next as well as the obtained preliminary results of the C3 MOX benchmark. The results from the embedded calculations are compared with direct pin-by-pin whole core calculations in terms of accuracy and efficiency followed by conclusions made about the feasibility of the proposed embedded approach. (authors)

  7. A coupled theory for chemically active and deformable solids with mass diffusion and heat conduction

    Science.gov (United States)

    Zhang, Xiaolong; Zhong, Zheng

    2017-10-01

    To analyse the frequently encountered thermo-chemo-mechanical problems in chemically active material applications, we develop a thermodynamically-consistent continuum theory of coupled deformation, mass diffusion, heat conduction and chemical reaction. Basic balance equations of force, mass and energy are presented at first, and then fully coupled constitutive laws interpreting multi-field interactions and evolving equations governing irreversible fluxes are constructed according to the energy dissipation inequality and the chemical kinetics. To consider the essential distinction between mass diffusion and chemical reactions in affecting free energy and dissipations of a highly coupled system, we regard both the concentrations of diffusive species and the extent of reaction as independent state variables. This new formulation then distinguishes between the energy contribution from the diffusive species entering the solid and that from the subsequent chemical reactions occurring among these species and the host solid, which not only interact with stresses or strains in different manners and on different time scales, but also induce different variations of solid microstructures and material properties. Taking advantage of this new description, we further establish a specialized isothermal model to predict precisely the transient chemo-mechanical response of a swelling solid with a proposed volumetric constraint that accounts for material incompressibility. Coupled kinetics is incorporated to capture the volumetric swelling of the solid caused by imbibition of external species and the simultaneous dilation arised from chemical reactions between the diffusing species and the solid. The model is then exemplified with two numerical examples of transient swelling accompanied by chemical reaction. Various ratios of characteristic times of diffusion and chemical reaction are taken into account to shed light on the dependency on kinetic time scales of evolution patterns for

  8. Two-dimensional full-core transport theory Benchmarks for the WWER reactors

    International Nuclear Information System (INIS)

    Petkov, P.T.

    2002-01-01

    Several two-dimensional full-core real geometry many-group steady-state problems for the WWER-440 and WWER-1000 reactors have been solved by the MARIKO code, based on the method of characteristics. The reference transport theory solutions include assembly-wise and pin-wise power distributions. Homogenized two-group diffusion parameters and discontinuity factors have been calculated by MARIKO for each assembly type both for the whole assembly and for each cell in the smallest sector of symmetry, using the B1 method for calculation of the critical spectrum. Accurate albedo-type boundary conditions have been calculated by MARIKO for the core-reflector and core-absorber boundaries, both for each outer assembly face and for each outer cell face. Comparison with the reference solutions of the two-group nodal diffusion code SPPS-1.6 and the few-group fine-mesh diffusion codes HEX2DA and HEX2DB are presented (Authors)

  9. Conjugate gradient filtering of instantaneous normal modes, saddles on the energy landscape, and diffusion in liquids.

    Science.gov (United States)

    Chowdhary, J; Keyes, T

    2002-02-01

    Instantaneous normal modes (INM's) are calculated during a conjugate-gradient (CG) descent of the potential energy landscape, starting from an equilibrium configuration of a liquid or crystal. A small number (approximately equal to 4) of CG steps removes all the Im-omega modes in the crystal and leaves the liquid with diffusive Im-omega which accurately represent the self-diffusion constant D. Conjugate gradient filtering appears to be a promising method, applicable to any system, of obtaining diffusive modes and facilitating INM theory of D. The relation of the CG-step dependent INM quantities to the landscape and its saddles is discussed.

  10. NEWBOX: A computer program for parameter estimation in diffusion problems

    International Nuclear Information System (INIS)

    Nestor, C.W. Jr.; Godbee, H.W.; Joy, D.S.

    1989-01-01

    In the analysis of experiments to determine amounts of material transferred form 1 medium to another (e.g., the escape of chemically hazardous and radioactive materials from solids), there are at least 3 important considerations. These are (1) is the transport amenable to treatment by established mass transport theory; (2) do methods exist to find estimates of the parameters which will give a best fit, in some sense, to the experimental data; and (3) what computational procedures are available for evaluating the theoretical expressions. The authors have made the assumption that established mass transport theory is an adequate model for the situations under study. Since the solutions of the diffusion equation are usually nonlinear in some parameters (diffusion coefficient, reaction rate constants, etc.), use of a method of parameter adjustment involving first partial derivatives can be complicated and prone to errors in the computation of the derivatives. In addition, the parameters must satisfy certain constraints; for example, the diffusion coefficient must remain positive. For these reasons, a variant of the constrained simplex method of M. J. Box has been used to estimate parameters. It is similar, but not identical, to the downhill simplex method of Nelder and Mead. In general, they calculate the fraction of material transferred as a function of time from expressions obtained by the inversion of the Laplace transform of the fraction transferred, rather than by taking derivatives of a calculated concentration profile. With the above approaches to the 3 considerations listed at the outset, they developed a computer program NEWBOX, usable on a personal computer, to calculate the fractional release of material from 4 different geometrical shapes (semi-infinite medium, finite slab, finite circular cylinder, and sphere), accounting for several different boundary conditions

  11. Kubo formulas for the shear and bulk viscosity relaxation times and the scalar field theory shear τπ calculation

    Science.gov (United States)

    Czajka, Alina; Jeon, Sangyong

    2017-06-01

    In this paper we provide a quantum field theoretical study on the shear and bulk relaxation times. First, we find Kubo formulas for the shear and the bulk relaxation times, respectively. They are found by examining response functions of the stress-energy tensor. We use general properties of correlation functions and the gravitational Ward identity to parametrize analytical structures of the Green functions describing both sound and diffusion mode. We find that the hydrodynamic limits of the real parts of the respective energy-momentum tensor correlation functions provide us with the method of computing both the shear and bulk viscosity relaxation times. Next, we calculate the shear viscosity relaxation time using the diagrammatic approach in the Keldysh basis for the massless λ ϕ4 theory. We derive a respective integral equation which enables us to compute η τπ and then we extract the shear relaxation time. The relaxation time is shown to be inversely related to the thermal width as it should be.

  12. Multifractality and quantum diffusion from self-consistent theory of localization

    Energy Technology Data Exchange (ETDEWEB)

    Suslov, I. M., E-mail: suslov@kapitza.ras.ru [Kapitza Institute for Physical Problems (Russian Federation)

    2015-11-15

    Multifractal properties of wave functions in a disordered system can be derived from self-consistent theory of localization by Vollhardt and Wölfle. A diagrammatic interpretation of results allows to obtain all scaling relations used in numerical experiments. The arguments are given that the one-loop Wegner result for a space dimension d = 2 + ϵ is exact, so the multifractal spectrum is strictly parabolical. The σ-models are shown to be deficient at the four-loop level and the possible reasons of that are discussed. The extremely slow convergence to the thermodynamic limit is demonstrated. The open question on the relation between multifractality and a spatial dispersion of the diffusion coefficient D(ω, q) is resolved in the compromise manner due to ambiguity of the D(ω, q) definition. Comparison is made with the extensive numerical material.

  13. Comment on 'New ansatz for metric operator calculation in pseudo-Hermitian field theory'

    International Nuclear Information System (INIS)

    Bender, Carl M.; Benincasa, Gregorio; Jones, H. F.

    2009-01-01

    In a recent Brief Report by Shalaby, a new first-order perturbative calculation of the metric operator for an iφ 3 scalar field theory is given. It is claimed that the incorporation of derivative terms in the ansatz for the metric operator results in a local solution, in contrast to the nonlocal solution previously obtained by Bender, Brody, and Jones. Unfortunately, Shalaby's calculation is not valid because of sign errors.

  14. Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory

    DEFF Research Database (Denmark)

    Ilias, Miroslav; Saue, Trond; Enevoldsen, Thomas

    2009-01-01

    The use of perturbation-dependent London atomic orbitals, also called gauge including atomic orbitals, has proven efficient for calculations of NMR shielding constants and other magnetic properties in the nonrelativistic framework. In this paper, the theory of London atomic orbitals for NMR...... calculates the diamagnetic contribution as an expectation value, leads to significant errors and is not recommended. (C) 2009 American Institute of Physics. [doi:10.1063/1.3240198]...

  15. Calculations in the weak and crossover regions of SU(2) lattice gauge theory

    International Nuclear Information System (INIS)

    Greensite, J.; Hansson, T.H.; Hari Dass, N.D.; Lauwers, P.G.

    1981-07-01

    A calculational scheme for lattice gauge theory is proposed which interpolates between lowest order mean-field and full Monte-Carlo calculations. The method is to integrate over a restricted set of link variables in the functional integral, with the remainder fixed at their mean-field value. As an application the authors compute small SU(2) Wilson loops near and above the weak-to-strong coupling transition point. (Auth.)

  16. Heterogeneous neutron-leakage model for PWR pin-by-pin calculation

    International Nuclear Information System (INIS)

    Li, Yunzhao; Zhang, Bin; Wu, Hongchun; Shen, Wei

    2017-01-01

    Highlights: •The derivation of the formula of the leakage model is introduced. This paper evaluates homogeneous and heterogeneous leakage models used in PWR pin-by-pin calculation. •The implements of homogeneous and heterogeneous leakage models used in pin-cell homogenization of the lattice calculation are studied. A consistent method of cooperation between the heterogeneous leakage model and the pin-cell homogenization theory is proposed. •Considering the computational cost, a new buckling search scheme is proposed to reach the convergence faster. The computational cost of the newly proposed neutron balance scheme is much less than the power-method scheme and the linear-interpolation scheme. -- Abstract: When assembly calculation is performed with the reflective boundary condition, a leakage model is usually required in the lattice code. The previous studies show that the homogeneous leakage model works effectively for the assembly homogenization. However, it becomes different and unsettled for the pin-cell homogenization. Thus, this paper evaluates homogeneous and heterogeneous leakage models used in pin-by-pin calculation. The implements of homogeneous and heterogeneous leakage models used in pin-cell homogenization of the lattice calculation are studied. A consistent method of cooperation between the heterogeneous leakage model and the pin-cell homogenization theory is proposed. Considering the computational cost, a new buckling search scheme is proposed to reach the convergence faster. For practical reactor-core applications, the diffusion coefficients determined by the transport cross-section or by the leakage model are compared with each other to determine which one is more accurate for the Pressurized Water Reactor pin-by-pin calculation. Numerical results have demonstrated that the heterogeneous leakage model together with the diffusion coefficient determined by the heterogeneous leakage model would have the higher accuracy. The new buckling search

  17. A system dynamics model based on evolutionary game theory for green supply chain management diffusion among Chinese manufacturers

    DEFF Research Database (Denmark)

    Tian, Yihui; Govindan, Kannan; Zhu, Qinghua

    2014-01-01

    In this study, a system dynamics (SD) model is developed to guide the subsidy policies to promote the diffusion of green supply chain management (GSCM) in China. The relationships of stakeholders such as government, enterprises and consumers are analyzed through evolutionary game theory. Finally...

  18. Comparison between the Gauss' law method and the zero current method to calculate multi-species ionic diffusion in saturated uncharged porous materials

    DEFF Research Database (Denmark)

    Johannesson, Björn

    2010-01-01

    There exist, mainly, two different continuum approaches to calculate transient multi species ionic diffusion. One of them is based on explicitly assuming a zero current in the diffusing mixture together with an introduction of a streaming electrical potential in the constitutive equations...... of the coupled set of equation in favor of the staggering approach. A one step truly implicit time stepping scheme is adopted together with an implementation of a modified Newton-Raphson iterational scheme for search of equilibrium at each considered time step calculation. Results from the zero current case...... difference of the two types of potentials, that is, the streaming electrical potential and the electrical field is carefully examined. A novel numerical method based on the finite element approach is established for the zero current method case. The proposed numerical method uses the direct calculation...

  19. Causal electric charge diffusion and balance functions in relativistic heavy-ion collisions

    Science.gov (United States)

    Kapusta, Joseph I.; Plumberg, Christopher

    2018-01-01

    We study the propagation and diffusion of electric charge fluctuations in high-energy heavy-ion collisions using the Cattaneo form for the dissipative part of the electric current. As opposed to the ordinary diffusion equation this form limits the speed at which charge can propagate. Including the noise term in the current, which arises uniquely from the fluctuation-dissipation theorem, we calculate the balance functions for charged hadrons in a simple 1+1-dimensional Bjorken hydrodynamical model. Limiting the speed of propagation of charge fluctuations increases the height and reduces the width of these balance functions when plotted versus rapidity. We also estimate the numerical value of the associated diffusion time constant from anti-de Sitter-space/conformal-field theory.

  20. Higgs compositeness in Sp(2N) gauge theories - Determining the low-energy constants with lattice calculations

    Science.gov (United States)

    Bennett, Ed; Ki Hong, Deog; Lee, Jong-Wan; David Lin, C.-J.; Lucini, Biagio; Piai, Maurizio; Vadacchino, Davide

    2018-03-01

    As a first step towards a quantitative understanding of the SU(4)/Sp(4) composite Higgs model through lattice calculations, we discuss the low energy effective field theory resulting from the SU(4) → Sp(4) global symmetry breaking pattern. We then consider an Sp(4) gauge theory with two Dirac fermion flavours in the fundamental representation on a lattice, which provides a concrete example of the microscopic realisation of the SU(4)/Sp(4) composite Higgs model. For this system, we outline a programme of numerical simulations aiming at the determination of the low-energy constants of the effective field theory and we test the method on the quenched theory. We also report early results from dynamical simulations, focussing on the phase structure of the lattice theory and a calculation of the lowest-lying meson spectrum at coarse lattice spacing. Combined contributions of B. Lucini (e-mail: b.lucini@swansea.ac.uk) and J.-W. Lee (e-mail: wlee823@pusan.ac.kr).

  1. Fundamental laws of separation by the gaseous diffusion process; Lois de separation elementaires en diffusion gazeuse

    Energy Technology Data Exchange (ETDEWEB)

    Bouligand, G.M. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1964-07-01

    Using the Knudsen's law for the flow of each component of a gaseous mixture through a porous membrane, we derive the overall separation laws and the separation power for one stage of diffusion: Various types of stages differing by the geometrical configuration and the flow nature are considered. For the sake of simplicity physical phenomena causing a loss of separation efficiency are neglected. Computation show the advantages of counter-current type stage with one entering and two leaving flows. A more refined theory of separation can be derived with the same basis of this work. (author) [French] A partir de la loi de Knudsen exprimant les debits elementaires des constituants d'un melange gazeux a travers une membrane poreuse on determine les lois et la puissance de separation de differents modeles de diffuseurs definie par leurs configurations et la nature des ecoulements gazeux. Four simplifier il n'a pas ete tenu compte des divers phenomenes physiques inherents a la diffusion et qui reduisent generalement le facteur de separation. Ces calculs font prevoir les avantages des diffuseurs du type contrecourant a trois ouvertures et peuvent servir de guide dans une theorie plus complete de la separation. (auteur)

  2. Application of perturbation theory to sensitivity calculations of PWR type reactor cores using the two-channel model

    International Nuclear Information System (INIS)

    Oliveira, A.C.J.G. de.

    1988-12-01

    Sensitivity calculations are very important in design and safety of nuclear reactor cores. Large codes with a great number of physical considerations have been used to perform sensitivity studies. However, these codes need long computation time involving high costs. The perturbation theory has constituted an efficient and economical method to perform sensitivity analysis. The present work is an application of the perturbation theory (matricial formalism) to a simplified model of DNB (Departure from Nucleate Boiling) analysis to perform sensitivity calculations in PWR cores. Expressions to calculate the sensitivity coefficients of enthalpy and coolant velocity with respect to coolant density and hot channel area were developed from the proposed model. The CASNUR.FOR code to evaluate these sensitivity coefficients was written in Fortran. The comparison between results obtained from the matricial formalism of perturbation theory with those obtained directly from the proposed model makes evident the efficiency and potentiality of this perturbation method for nuclear reactor cores sensitivity calculations (author). 23 refs, 4 figs, 7 tabs

  3. Diffusion coefficients of rare earth elements in fcc Fe: A first-principles study

    Science.gov (United States)

    Wang, Haiyan; Gao, Xueyun; Ren, Huiping; Chen, Shuming; Yao, Zhaofeng

    2018-01-01

    The diffusion data and corresponding detailed insights are particularly important for the understanding of the related kinetic processes in Fe based alloys, e.g. solute strengthening, phase transition, solution treatment etc. We present a density function theory study of the diffusivity of self and solutes (La, Ce, Y and Nb) in fcc Fe. The five-frequency model was employed to calculate the microscopic parameters in the correlation factors of the solute diffusion. The interactions of the solutes with the first nearest-neighbor vacancy (1nn) are all attractive, and can be well understood on the basis of the combination of the strain-relief effects and the electronic effects. It is found that among the investigated species, Ce is the fastest diffusing solute in fcc Fe matrix followed by Nb, and the diffusion coefficients of these two solutes are about an order of magnitude higher than that of Fe self-diffusion. And the results show that the diffusion coefficient of La is slightly higher than that of Y, and both species are comparable to that of Fe self-diffusion.

  4. First-principles investigation of adsorption and diffusion of Li on doped silicenes: Prospective materials for lithium-ion batteries

    Energy Technology Data Exchange (ETDEWEB)

    Momeni, Mohammad Jafar; Mousavi-Khoshdel, Morteza, E-mail: mmousavi@iust.ac.ir; Targholi, Ehsan

    2017-05-01

    In this report, we investigate the adsorption energies and diffusion characteristics of Li atom on doped silicenes using first principles density functional theory (DFT) calculations. Our results show that the Li adsorption energy on doped silicenes is larger than pristine silicene. Based on our calculations, Al- and B-doped silicenes, due to creating an electron-deficient center in silicene, show a stronger interaction with Li atom compared to P- and N-doped silicenes. The obtained data for surface and perpendicular diffusion of Li atom show the easier mobility of Li on some doped silicenes compared to pristine silicene. According to our results, doping silicene with nitrogen and phosphorus atoms facilitates the Li surface mobility (diffusion barrier of 0.05 and 0.11 eV, respectively versus 0.18 eV for pure silicene) while, doping with aluminum, speed Li perpendicular diffusion (1.47 eV versus 1.67 eV for pristine silicene). The adsorption energy and diffusion barrier values, show the advantage of doped silicenes for use in LIBs with respect to pure silicene. - Highlights: • Calculation of adsorption energy of lithium on pristine and doped silicenes. • Surface and perpendicular diffusion barrier of Li on doped silicenes. • Examination of electronic structure of Li adsorbed doped silicenes.

  5. First-principles investigation of adsorption and diffusion of Li on doped silicenes: Prospective materials for lithium-ion batteries

    International Nuclear Information System (INIS)

    Momeni, Mohammad Jafar; Mousavi-Khoshdel, Morteza; Targholi, Ehsan

    2017-01-01

    In this report, we investigate the adsorption energies and diffusion characteristics of Li atom on doped silicenes using first principles density functional theory (DFT) calculations. Our results show that the Li adsorption energy on doped silicenes is larger than pristine silicene. Based on our calculations, Al- and B-doped silicenes, due to creating an electron-deficient center in silicene, show a stronger interaction with Li atom compared to P- and N-doped silicenes. The obtained data for surface and perpendicular diffusion of Li atom show the easier mobility of Li on some doped silicenes compared to pristine silicene. According to our results, doping silicene with nitrogen and phosphorus atoms facilitates the Li surface mobility (diffusion barrier of 0.05 and 0.11 eV, respectively versus 0.18 eV for pure silicene) while, doping with aluminum, speed Li perpendicular diffusion (1.47 eV versus 1.67 eV for pristine silicene). The adsorption energy and diffusion barrier values, show the advantage of doped silicenes for use in LIBs with respect to pure silicene. - Highlights: • Calculation of adsorption energy of lithium on pristine and doped silicenes. • Surface and perpendicular diffusion barrier of Li on doped silicenes. • Examination of electronic structure of Li adsorbed doped silicenes.

  6. Valence photoelectron spectra of alkali bromides calculated within the propagator theory

    DEFF Research Database (Denmark)

    Karpenko, Alexander; Iablonskyi, Denys; Aksela, Helena

    2013-01-01

    The valence ionization spectra covering the binding energy range 0-45 eV of alkali bromide XBr (X = Li, Na, K, Rb) vapors are studied within the framework of the propagator theory. Relativistic Algebraic Diagrammatic Construction calculations have been carried out in order to investigate photoion...... photoionization processes and to describe molecular electronic structure. Theoretical results are compared with available experimental data....

  7. Calculation of the thermal utilisation factor in a cell made up of a given number of concentric media; Calcul du facteur d'utilisation thermique dans une cellule formee d'un nombre quelconque de milieux concentriques

    Energy Technology Data Exchange (ETDEWEB)

    Amouyal, A; Benoist, P; Guionnet, Ch [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1961-07-01

    The method of calculating the thermal utilisation factor, described in a previous report, is extended to the case of a cylindrical cell containing a given number of concentric media, certain of which may be empty. A collision by collision method is used in all but the peripheral medium, which may be treated by a theory of controlled diffusion. A programme for the IBM 650 calculator has been based on this method. Some numerical results are presented. An equivalent matrix formulation, due to C. Guionnet, is given as an appendix. (author) [French] La methode de calcul du facteur d'utilisation thermique, exposee dans un rapport precedent, est etendue au cas d'une cellule cylindrique comportant un nombre quelconque de milieux concentriques, certains de ces milieux pouvant etre vides. On utilise une methode choc par choc dans tous les milieux excepte le milieu peripherique qui peut etre traite par une theorie de diffusion ajustee. La methode a fait l'objet d'un programme pour le calculateur IBM 650. Quelques resultats numeriques sont presentes. Une formulation matricielle equivalente, due a C. Guionnet, est exposee en annexe. (auteur)

  8. TASK, 1-D Multigroup Diffusion or Transport Theory Reactor Kinetics with Delayed Neutron

    International Nuclear Information System (INIS)

    Buhl, A.R.; Hermann, O.W.; Hinton, R.J.; Dodds, H.L. Jr.; Robinson, J.C.; Lillie, R.A.

    1975-01-01

    1 - Description of problem or function: TASK solves the one-dimensional multigroup form of the reactor kinetics equations, using either transport or diffusion theory and allowing an arbitrary number of delayed neutron groups. The program can also be used to solve standard static problems efficiently such as eigenvalue problems, distributed source problems, and boundary source problems. Convergence problems associated with sources in highly multiplicative media are circumvented, and such problems are readily calculable. 2 - Method of solution: TASK employs a combination scattering and transfer matrix method to eliminate certain difficulties that arise in classical finite difference approximations. As such, within-group (inner) iterations are eliminated and solution convergence is independent of spatial mesh size. The time variable is removed by Laplace transformation. (A later version will permit direct time solutions.) The code can be run either in an outer iteration mode or in closed (non-iterative) form. The running mode is dictated by the number of groups times the number of angles, consistent with available storage. 3 - Restrictions on the complexity of the problem: The principal restrictions are available storage and computation time. Since the code is flexibly-dimensioned and has an outer iteration option there are no internal restrictions on group structure, quadrature, and number of ordinates. The flexible-dimensioning scheme allows optional use of core storage. The generalized cylindrical geometry option is not complete in Version I of the code. The feedback options and omega-mode search options are not included in Version I

  9. Parameter-free effective field theory calculation for the solar proton-fusion and hep processes

    International Nuclear Information System (INIS)

    T.S. Park; L.E. Marcucci; R. Schiavilla; M. Viviani; A. Kievsky; S. Rosati; K. Kubodera; D.P. Min; M. Rho

    2002-01-01

    Spurred by the recent complete determination of the weak currents in two-nucleon systems up to Ο(Q 3 ) in heavy-baryon chiral perturbation theory, we carry out a parameter-free calculation of the threshold S-factors for the solar pp (proton-fusion) and hep processes in an effective field theory that combines the merits of the standard nuclear physics method and systematic chiral expansion. The power of the EFT adopted here is that one can correlate in a unified formalism the weak-current matrix elements of two-, three- and four-nucleon systems. Using the tritium β-decay rate as an input to fix the only unknown parameter in the theory, we can evaluate the threshold S factors with drastically improved precision; the results are S pp (0) = 3.94 x (1 ± 0.004) x 10 -25 MeV-b and S hep (0) = (8.6 ± 1.3) x 10 -20 keV-b. The dependence of the calculated S-factors on the momentum cutoff parameter Λ has been examined for a physically reasonable range of Λ. This dependence is found to be extremely small for the pp process, and to be within acceptable levels for the hep process, substantiating the consistency of our calculational scheme

  10. Relativistic many-body perturbation-theory calculations based on Dirac-Fock-Breit wave functions

    International Nuclear Information System (INIS)

    Ishikawa, Y.; Quiney, H.M.

    1993-01-01

    A relativistic many-body perturbation theory based on the Dirac-Fock-Breit wave functions has been developed and implemented by employing analytic basis sets of Gaussian-type functions. The instantaneous Coulomb and low-frequency Breit interactions are treated using a unified formalism in both the construction of the Dirac-Fock-Breit self-consistent-field atomic potential and in the evaluation of many-body perturbation-theory diagrams. The relativistic many-body perturbation-theory calculations have been performed on the helium atom and ions of the helium isoelectronic sequence up to Z=50. The contribution of the low-frequency Breit interaction to the relativistic correlation energy is examined for the helium isoelectronic sequence

  11. General approach for solving the density gradient theory in the interfacial tension calculations

    DEFF Research Database (Denmark)

    Liang, Xiaodong; Michelsen, Michael Locht

    2017-01-01

    Within the framework of the density gradient theory, the interfacial tension can be calculated by finding the density profiles that minimize an integral of two terms over the system of infinite width. It is found that the two integrands exhibit a constant difference along the interface for a finite...... property evaluations compared to other methods. The performance of the algorithm with recommended parameters is analyzed for various systems, and the efficiency is further compared with the geometric-mean density gradient theory, which only needs to solve nonlinear algebraic equations. The results show...... that the algorithm is only 5-10 times less efficient than solving the geometric-mean density gradient theory....

  12. Theory analysis and simple calculation of travelling wave burnup scheme

    International Nuclear Information System (INIS)

    Zhang Jian; Yu Hong; Gang Zhi

    2012-01-01

    Travelling wave burnup scheme is a new burnup scheme that breeds fuel locally just before it burns. Based on the preliminary theory analysis, the physical imagine was found. Through the calculation of a R-z cylinder travelling wave reactor core with ERANOS code system, the basic physical characteristics of this new burnup scheme were concluded. The results show that travelling wave reactor is feasible in physics, and there are some good features in the reactor physics. (authors)

  13. Using Innovation Diffusion Theory and the Technolgy Acceptance Model to Evaluate the Security of Wireless Mobile Devices at a Post Secondary Institution

    Science.gov (United States)

    Feliciano-Torres, Hector L.

    2017-01-01

    The purpose of this quantitative, descriptive non experimental study was to investigate the use of wireless mobile network devices at a post-secondary institution using the innovation diffusion theory (IDT) and technology acceptance model (TAM) as background theories. The researcher intended to explore how students and personnel of the institution…

  14. Small-polaron model of light atom diffusion

    International Nuclear Information System (INIS)

    Emin, D.

    1977-01-01

    A number of researchers have treated the diffusion of light interstitials in metals in strict analogy with the theory for the hopping diffusion of electrons in low-mobility insulators. In other words, these authors view the diffusion of light atoms as simply being an example of small-polaron hopping motion. In this paper the motion of a small polaron is introduced, and the mechanism of its motion is described. The experimental results are then succinctly presented. Next the physical assumptions implicit in the theory are compared with the situation which is believed to characterize the existence and motion of light interstitial atoms in metals. Concomitantly, the modifications of the small-polaron theory required in applying it to light atom diffusion are ennumerated

  15. Turing instability in reaction-diffusion systems with nonlinear diffusion

    Energy Technology Data Exchange (ETDEWEB)

    Zemskov, E. P., E-mail: zemskov@ccas.ru [Russian Academy of Sciences, Dorodnicyn Computing Center (Russian Federation)

    2013-10-15

    The Turing instability is studied in two-component reaction-diffusion systems with nonlinear diffusion terms, and the regions in parametric space where Turing patterns can form are determined. The boundaries between super- and subcritical bifurcations are found. Calculations are performed for one-dimensional brusselator and oregonator models.

  16. Analysis of a calculation method for the determination of the value of safety or control bars; Analisis de un metodo de calculo para la determinacion del valor de barras de seguridad o control

    Energy Technology Data Exchange (ETDEWEB)

    Aguilar H, F; Torres A, C; Filio L, C [ININ, Gcia. de Reactores, 52045 Ocoyoacac, Estado de Mexico (Mexico)

    1982-09-15

    Due to the control or safety bars in a nuclear reactor are constituted by strongly absorbent materials, the Diffusion Theory like tool for the calculation of bar values is not directly applicable, should it use the Transport Theory. However the speed and economy of the Diffusion codes for the reactors calculation, those make attractiveness and by this reason its are used in the determination of characteristic parameters and even in the determination of bar values, not without before to make some theoretical developments that allow to make applicable this theory. The application of the Diffusion Theory in strongly absorbent media is based on the use of some effective cross sections distinct from the real ones obtained when imposing the reason that among the flow and it gradient in the external surface of such media (control element in general, bar type or flagstone) be similar to the one obtained using Transport Theory in all the control region (multiplicative and absorbent media) with those real cross sections. The effective cross sections were obtained of the Leopard-NUMICE cell code which has incorporate the respective calculation theory of effective cross sections. Later these constants its were used in the bidimensional diffusion code Exterminator-II, simulating in it, the distribution of safety or control bars. From the cell code its were also obtained the respective constants of the homogeneous fuel cell. The results as soon as those obtained bar values of the diffusion code, its were compared with some experimental results obtained in the R{phi} Swedish reactor of natural uranium and heavy water. In this work an analysis of the bar value of one of them, trying to determine the applicability of the method is made. (Author)

  17. Diffusion in reactor materials

    International Nuclear Information System (INIS)

    Fedorov, G.B.; Smirnov, E.A.

    1984-01-01

    The monograph contains a brief description of the principles underlying the theory of diffusion, as well as modern methods of studying diffusion. Data on self-diffusion and diffusion of impurities in a nuclear fuel and fissionable materials (uranium, plutonium, thorium, zirconium, titanium, hafnium, niobium, molybdenum, tungsten, beryllium, etc.) is presented. Anomalous diffusion, diffusion of components, and interdiffusion in binary and ternary alloys were examined. The monograph presents the most recent reference material on diffusion. It is intended for a wide range of researchers working in the field of diffusion in metals and alloys and attempting to discover new materials for application in nuclear engineering. It will also be useful for teachers, research scholars and students of physical metallurgy

  18. Diffusion and adsorption of dimers on reconstructed Pt(1 1 0) surfaces: First principle and EAM studies

    Science.gov (United States)

    Matrane, I.; Mazroui, M.; Sbiaai, K.

    2018-03-01

    We present a density functional theory (DFT) and embedded atom method (EAM) studies of Pt2 , Au2 and AuPt dimers adsorption and diffusion on the clean Pt (1 1 0) (1 × 1) surface and (1 × 2) (1 × 3) and (1 × 4) missing row reconstructed geometries. As a first step, adsorption energies are calculated for all considered dimers, and their stability is checked by computing the binding energies. Furthermore, the energy barriers for the elementary diffusion mechanisms (concerted jump, dissociation-reassociation and leapfrog) are calculated for dimers diffusion on all considered geometries. The potential energy profile for the leapfrog mechanism is provided for dimers diffusion on the (1 × 2) (1 × 3) and (1 × 4) missing row reconstructed geometries. Our results show that each of the three dimers exhibits a qualitatively different behaviours. In addition, the obtained results provide interesting atomistic information about dimers stability and mobility, which is required for understanding the macroscopic kinetics of crystal growth.

  19. A method of calculating fission gas diffusion from UO{sub 2} fuel and its application to the X-2-f loop test

    Energy Technology Data Exchange (ETDEWEB)

    Booth, A H

    1957-09-15

    A method for calculating the fraction of the rare gas fission products that diffuses out of a UO{sub 2} fuel element under conditions In a reactor is outlined, The method is based on the values of the diffusion constant found in laboratory experiments, as described In CRDC-718, and assumes that these remain unaltered during the period that the fuel is in the reactor, The method has been applied to two types of oxide in the X-2-f loop test of 1956 and the results compared with the amounts of fission gas found by analysis of the gases collected in sheath puncture experiments, as described in CRDC-719. The calculated values depend heavily on the estimated temperatures In the fuel. They are in close agreement with the experimental values provided that, in calculating the temperature, certain assumptions are made regarding the thermal expansion of the oxide cylinder. (author)

  20. Density functional theory and pseudopotentials: A panacea for calculating properties of materials

    International Nuclear Information System (INIS)

    Cohen, M.L.; Lawrence Berkeley Lab., CA

    1995-09-01

    Although the microscopic view of solids is still evolving, for a large class of materials one can construct a useful first-principles or ''Standard Model'' of solids which is sufficiently robust to explain and predict many physical properties. Both electronic and structural properties can be studied and the results of the first-principles calculations can be used to predict new materials, formulate empirical theories and simple formulae to compute material parameters, and explain trends. A discussion of the microscopic approach, applications, and empirical theories is given here, and some recent results on nanotubes, hard materials, and fullerenes are presented

  1. Neutrons moderation theory; Theorie du ralentissement des neutrons

    Energy Technology Data Exchange (ETDEWEB)

    Vigier, J P

    1949-07-01

    This report gives a summarized presentation of the theory of fast neutrons diffusion and moderation in a given environment as elaborated by M. Langevin, E. Fermi, R. Marshak and others. This statistical theory is based on three assumptions: there is no inelastic diffusion, the elastic diffusion has a spherical symmetry with respect to the center of gravity of the neutron-nucleus system (s-scattering), and the effects of chemical bonds and thermal agitation of nuclei are neglected. The first chapter analyzes the Boltzmann equation of moderation, its first approximate solution (age-velocity equation) and its domain of validity, the extension of the age-velocity theory (general solution) and the boundary conditions, the upper order approximation (spherical harmonics method and Laplace transformation), the asymptotic solutions, and the theory of spatial momenta. The second chapter analyzes the energy distribution of delayed neutrons (stationary and non-stationary cases). (J.S.)

  2. Calculation of ternary interdiffusion coefficients using a single diffusion couple

    Czech Academy of Sciences Publication Activity Database

    Čermák, Jiří; Rothová, Věra

    2016-01-01

    Roč. 54, č. 5 (2016), s. 305-314 ISSN 0023-432X R&D Projects: GA MŠk(CZ) ED1.1.00/02.0068 Institutional support: RVO:68081723 Keywords : diffusion * interdiffusion * ternary alloys * ternary diffusion coefficients Subject RIV: BJ - Thermodynamics Impact factor: 0.366, year: 2016

  3. Density functional theory prediction for diffusion of lithium on boron-doped graphene surface

    International Nuclear Information System (INIS)

    Gao Shuanghong; Ren Zhaoyu; Wan Lijuan; Zheng Jiming; Guo Ping; Zhou Yixuan

    2011-01-01

    The density functional theory (DFT) investigation shows that graphene has changed from semimetal to semiconductor with the increasing number of doped boron atoms. Lithium and boron atoms acted as charge contributors and recipients, which attracted to each other. Further investigations show that, the potential barrier for lithium diffusion on boron-doped graphene is higher than that of intrinsic graphene. The potential barrier is up to 0.22 eV when six boron atoms doped (B 6 C 26 ), which is the lowest potential barrier in all the doped graphene. The potential barrier is dramatically affected by the surface structure of graphene.

  4. Nonlinear theory of diffusive acceleration of particles by shock waves

    Energy Technology Data Exchange (ETDEWEB)

    Malkov, M.A. [University of California at San Diego, La Jolla, CA (United States)]. E-mail: mmalkov@ucsd.edu; Drury, L. O' C. [Dublin Institute for Advanced Studies, 5 Merrion Square, Dublin 2 (Ireland)

    2001-04-01

    Among the various acceleration mechanisms which have been suggested as responsible for the nonthermal particle spectra and associated radiation observed in many astrophysical and space physics environments, diffusive shock acceleration appears to be the most successful. We review the current theoretical understanding of this process, from the basic ideas of how a shock energizes a few reactionless particles to the advanced nonlinear approaches treating the shock and accelerated particles as a symbiotic self-organizing system. By means of direct solution of the nonlinear problem we set the limit to the test-particle approximation and demonstrate the fundamental role of nonlinearity in shocks of astrophysical size and lifetime. We study the bifurcation of this system, proceeding from the hydrodynamic to kinetic description under a realistic condition of Bohm diffusivity. We emphasize the importance of collective plasma phenomena for the global flow structure and acceleration efficiency by considering the injection process, an initial stage of acceleration and, the related aspects of the physics of collisionless shocks. We calculate the injection rate for different shock parameters and different species. This, together with differential acceleration resulting from nonlinear large-scale modification, determines the chemical composition of accelerated particles. The review concentrates on theoretical and analytical aspects but our strategic goal is to link the fundamental theoretical ideas with the rapidly growing wealth of observational data. (author)

  5. Quantum diffusion of light interstitials in metals

    International Nuclear Information System (INIS)

    McMullen, T.; Bergersen, B.

    1978-01-01

    A quantum theory of diffusion of self-trapped light interstitials in metals is presented. The theory encompasses both coherent and incoherent tunneling, but the approximation used neglects the dependence of the interstitial transfer matrix element on the vibrational state of the crystal. The coherent tunneling contribution is estimated by fitting the incoherent diffusion rate to experimental data for hydrogen and muon diffusion. It is predicted that coherent diffusion should be dominant below approximately 80 K for H in Nb and below approximately 190 K for μ + in Cu. Experimental verifications of these predictions would require high purity strain free samples and low concentrations of the diffusing species. (author)

  6. Spin diffusion in disordered organic semiconductors

    Science.gov (United States)

    Li, Ling; Gao, Nan; Lu, Nianduan; Liu, Ming; Bässler, Heinz

    2015-12-01

    An analytical theory for spin diffusion in disordered organic semiconductors is derived. It is based on percolation theory and variable range hopping in a disordered energy landscape with a Gaussian density of states. It describes universally the dependence of the spin diffusion on temperature, carrier density, material disorder, magnetic field, and electric field at the arbitrary magnitude of the Hubbard energy of charge pairs. It is found that, compared to the spin transport carried by carriers hopping, the spin exchange will hinder the spin diffusion process at low carrier density, even under the condition of a weak electric field. Importantly, under the influence of a bias voltage, anomalous spreading of the spin packet will lead to an abnormal temperature dependence of the spin diffusion coefficient and diffusion length. This explains the recent experimental data for spin diffusion length observed in Alq3.

  7. Radial electromagnetic force calculation of induction motor based on multi-loop theory

    Directory of Open Access Journals (Sweden)

    HE Haibo

    2017-12-01

    Full Text Available [Objectives] In order to study the vibration and noise of induction motors, a method of radial electromagnetic force calculation is established on the basis of the multi-loop model.[Methods] Based on the method of calculating air-gap magneto motive force according to stator and rotor fundamental wave current, the analytic formulas are deduced for calculating the air-gap magneto motive force and radial electromagnetic force generated in accordance with any stator winding and rotor conducting bar current. The multi-loop theory and calculation method for the electromagnetic parameters of a motor are introduced, and a dynamic simulation model of an induction motor built to achieve the current of the stator winding and rotor conducting bars, and obtain the calculation formula of radial electromagnetic force. The radial electromagnetic force and vibration are then estimated.[Results] The experimental results indicate that the vibration acceleration frequency and amplitude of the motor are consistent with the experimental results.[Conclusions] The results and calculation method can support the low noise design of converters.

  8. Study of superionic conductors dynamics by continued diffusion model

    International Nuclear Information System (INIS)

    Bennai, M.

    1993-12-01

    The superionic conductors form a special category of solids characterized by their remarkable transport properties and are in general, Simplified as being constituted by the superposition of two inter penetrable crystal lattices. The ions of the first one form a rigid structure through which the other ions of opposite charge diffuse in quasi-liquid way. Basing on experimental and theoretical arguments, it was proved necessary to adopt a model of N-body continued diffusion which the basic theory is that of brownian movement. This thesis deals with the study of the dynamic structure factor S (q,w) and its line half width by the method of development in continued fractions issued from the Mori theory. With regard to the analytical difficulty met at the time of the static correlations functions calculation, the homogeneous approximation was applied and the notion of effective strength was introduced. So, it was obtained general relationships which give the static correlation functions, only in term of the static structure factor of liquids and effective potential. 98 refs.; 22 figs. (F.M.)

  9. Diffusion of uranium with several transition metals; Diffusion de l'uranium avec quelques metaux de transition

    Energy Technology Data Exchange (ETDEWEB)

    Adda, Y [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires; Philibert, J [Institut de Recherches de la Siderurgie Francaise (IRSID), 78 - Saint-Germain-en-Laye (France)

    1958-07-01

    After a brief description of the experimental procedure, the curves representing the concentration versus the depth of penetration are presented for the various systems under study. From these curves, it is possible to derive the diffusion coefficient and the activation energy as functions of the concentration. Moreover in the multiphase region, these curves enable one to establish the equilibrium diagram. The growth kinetics of the various zones characterized by their micrographic aspect is also studied and the corresponding activation energies calculated. These activations energies are compared to the ones for the diffusion process at the same concentration. Finally in order to precise the diffusion mechanism, the Kirkendall effect is studied and the Darken intrinsic coefficients calculated. (author)Fren. [French] Apres avoir decrit brievement les methodes experimentales, nous presentons les courbes concentration-penetration caracterisant la diffusion dans les differents systemes etudies. Celles-ci permettent de calculer les coefficients de diffusion et leur energie d'activation, en fonction de la concentration, et de plus, dans le domaine polyphase, d'etablir le diagramme d'equilibre. En outre, on a etudie la cinetique de croissance des diverses zones caracterisees par leur aspect micrographique et calcule les energies d'activation correspondantes; celles-ci ont ete comparees aux energies d'activation de diffusion, pour les memes valeurs de la concentration. Enfin, en vue de preciser les mecanismes de diffusion, nous avons etudie l'effet Kirkendall et calcule les coefficients intrinseques de Darken. (auteur)

  10. Turbulent-diffusion vertical transfer coefficient in relationship to the electrical parameters of air

    International Nuclear Information System (INIS)

    Milhau, A.

    1971-01-01

    The vertical movement of ions in the lower atmosphere is due to two main causes: the atmospheric electrical field and turbulent diffusion. The vertical current is thus the sum of a conduction current and of a diffusion current. In order to resolve the discrepancies between the theories usually adopted (which neglect the diffusion current) and the experimental results, we propose here a theoretical model which takes into account the turbulent diffusion. This model makes it possible, if it is assumed that the conductivity is independent of the altitude in the exchange layer, to calculate the diffusivity from the three basic electrical parameters: electrical field, space charge, conductivity. The diffusivity values thus obtained have been compared to those deduced from thoron determinations made at different levels, and carried out at the same point and at the same time as the measurements of the electrical parameters. When the diffusivity is greater than 0.05 m 2 s -1 (this corresponding to adiabatic or super-adiabatic conditions) the values obtained are practically equal. This theoretical model thus appears to be satisfactory. (author) [fr

  11. Integrating Biogeography with Contemporary Niche Theory.

    Science.gov (United States)

    Godsoe, William; Jankowski, Jill; Holt, Robert D; Gravel, Dominique

    2017-07-01

    There is no consensus on when biotic interactions impact the range limits of species. Starting from MacArthur's use of invasibility to understand how biotic interactions influence coexistence, here we examine how biotic interactions shape species distributions. Range limits emerge from how birth, death, and movement rates vary with the environment. We clarify some basic issues revolving around niche definitions, illustrated with simple resource-consumer theory. We then highlight two different avenues for linking community theory and range theory; the first based on calculating the effects of biotic interactions on range limits across scales and landscape configurations, and the second based on aggregate measures of diffuse interactions and network strength. We conclude with suggestions for a future research agenda. Copyright © 2017 Elsevier Ltd. All rights reserved.

  12. Calculation of accurate albedo boundary conditions for three-dimensional nodal diffusion codes by the method of characteristics

    International Nuclear Information System (INIS)

    Petkov, Petko T.

    2000-01-01

    Most of the few-group three-dimensional nodal diffusion codes used for neutronics calculations of the WWER reactors use albedo type boundary conditions on the core-reflector boundary. The conventional albedo are group-to-group reflection probabilities, defined on each outer node face. The method of characteristics is used to calculate accurate albedo by the following procedure. A many-group two-dimensional heterogeneous core-reflector problem, including a sufficient part of the core and detailed description of the adjacent reflector, is solved first. From this solution the angular flux on the core-reflector boundary is calculated in all groups for all traced neutron directions. Accurate boundary conditions can be calculated for the radial, top and bottom reflectors as well as for the absorber part of the WWER-440 reactor control assemblies. The algorithm can be used to estimate also albedo, coupling outer node faces on the radial reflector in the axial direction. Numerical results for the WWER-440 reactor are presented. (Authors)

  13. Effective-medium calculations for hydrogen in Ni, Pd, and Pt

    DEFF Research Database (Denmark)

    Christensen, Ole Bøssing; Stoltze, Per; Jacobsen, Karsten Wedel

    1990-01-01

    The effective-medium theory is applied to a study of the energetics of the hydrides of Ni, Pd, and Pt, stressing the properties of PdHθ for 0≤θ≤1. The calculated heat of solution and the heat of hydride formation for the three systems agree very well with experiment. We determine the favored...... structure for PdHθ by calculating the total energy and lattice expansion of different configurations. Vibrational frequencies and diffusion barriers of H in Pd are also treated. A simple and transparent physical picture of the hydrogen-metal interaction is developed. From the calculated energetics we make...... a model calculation of the phase diagram of hydrogen in palladium in qualitative agreement with experiment. On this basis we propose a new explanation of the peculiarities of the Pd-H system....

  14. Continuous diffusion signal, EAP and ODF estimation via Compressive Sensing in diffusion MRI.

    Science.gov (United States)

    Merlet, Sylvain L; Deriche, Rachid

    2013-07-01

    In this paper, we exploit the ability of Compressed Sensing (CS) to recover the whole 3D Diffusion MRI (dMRI) signal from a limited number of samples while efficiently recovering important diffusion features such as the Ensemble Average Propagator (EAP) and the Orientation Distribution Function (ODF). Some attempts to use CS in estimating diffusion signals have been done recently. However, this was mainly an experimental insight of CS capabilities in dMRI and the CS theory has not been fully exploited. In this work, we also propose to study the impact of the sparsity, the incoherence and the RIP property on the reconstruction of diffusion signals. We show that an efficient use of the CS theory enables to drastically reduce the number of measurements commonly used in dMRI acquisitions. Only 20-30 measurements, optimally spread on several b-value shells, are shown to be necessary, which is less than previous attempts to recover the diffusion signal using CS. This opens an attractive perspective to measure the diffusion signals in white matter within a reduced acquisition time and shows that CS holds great promise and opens new and exciting perspectives in diffusion MRI (dMRI). Copyright © 2013 Elsevier B.V. All rights reserved.

  15. Neutron flux calculations for the Rossendorf research reactor in (hex)- and (hex,z)-geometry using SNAP-3D

    International Nuclear Information System (INIS)

    Koch, R.; Findeisen, A.

    1986-04-01

    The multigroup neutron diffusion theory code SNAP-3D has been used to perform time independent neutron flux and power calculations of the 10 MW Rossendorf research reactor of the type WWR-SM. The report describes these calculations, as well as the actual reactor configuration, some details of the code SNAP-3D, and two- and three-dimensional reactor models. For evaluating the calculations some flux values and control rod worths have been compared with those of measurements. (author)

  16. Local structure theory: calculation on hexagonal arrays, and interaction of rule and lattice

    International Nuclear Information System (INIS)

    Gutowitz, H.A.; Victor, J.D.

    1989-01-01

    Local structure theory calculations are applied to the study of cellular automata on the two-dimensional hexagonal lattice. A particular hexagonal lattice rule denoted (3422) is considered in detail. This rule has many features in common with Conway's Life. The local structure theory captures many of the statistical properties of this rule; this supports hypotheses raised by a study of Life itself. As in Life, the state of a cell under (3422) depends only on the state of the cell itself and the sum of states in its neighborhood at the previous time step. This property implies that evolution rules which operate in the same way can be studied on different lattices. The differences between the behavior of these rules on different lattices are dramatic. The mean field theory cannot reflect these differences. However, a generalization of the mean field theory, the local structure theory, does account for the rule-lattice interaction

  17. Application of the pertubation theory to a two channels model for sensitivity calculations in PWR cores

    International Nuclear Information System (INIS)

    Oliveira, A.C.J.G. de; Andrade Lima, F.R. de

    1989-01-01

    The present work is an application of the perturbation theory (Matricial formalism) to a simplified two channels model, for sensitivity calculations in PWR cores. Expressions for some sensitivity coefficients of thermohydraulic interest were developed from the proposed model. The code CASNUR.FOR was written in FORTRAN to evaluate these sensitivity coefficients. The comparison between results obtained from the matrical formalism of pertubation theory with those obtained directly from the two channels model, makes evident the efficiency and potentiality of this perturbation method for nuclear reactor cores sensitivity calculations. (author) [pt

  18. Scheme-Independent Calculation of $γ_{\\barψψ,IR}$ for an SU(3) Gauge Theory

    DEFF Research Database (Denmark)

    Ryttov, Thomas A.; Shrock, Robert

    2016-01-01

    We present a scheme-independent calculation of the infrared value of the anomalous dimension of the fermion bilinear, $\\gamma_{\\bar\\psi\\psi,IR}$ in an SU(3) gauge theory as a function of the number of fermions, $N_f$, via a series expansion in powers of $\\Delta_f$, where $\\Delta_f=(16.5-N......_f)$, to order $\\Delta_f^4$. We perform an extrapolation to obtain the first determination of the exact $\\gamma_{\\bar\\psi\\psi,IR}$ from continuum field theory. The results are compared with calculations of the $n$-loop values of this anomalous dimension from series in powers of the coupling and from lattice...

  19. Non-linear diffusion of charged particles due to stochastic electromagnetic fields

    International Nuclear Information System (INIS)

    Martins, A.M.; Balescu, R.; Mendonca, J.T.

    1989-01-01

    It is well known that the energy confinement times observed in tokamak cannot be explained by the classical or neo-classical transport theory. The alternative explanations are based on the existence of various kinds of micro-instabilities, or on the stochastic destruction of the magnetic surfaces, due to the interaction of magnetic islands of different helicities. In the absence of a well established theory of anomalous transport it is perhaps important to study in some detail the diffusion coefficient of single charged particles in the presence of electromagnetic fluctuation, because it can provide the physical grounds for more complete and self-consistent calculations. In the present work we derive a general expression for the transverse diffusion coefficient of electrons and ions in a constant magnetic field and in the presence of space and time dependent electromagnetic fluctuation. We neglect macroscopic drifts due to inhomogeneity and field curvatures, but retain finite Larmor radius effects. (author) 3 refs

  20. Adaptation and Cultural Diffusion.

    Science.gov (United States)

    Ormrod, Richard K.

    1992-01-01

    Explores the role of adaptation in cultural diffusion. Explains that adaptation theory recognizes the lack of independence between innovations and their environmental settings. Discusses testing and selection, modification, motivation, and cognition. Suggests that adaptation effects are pervasive in cultural diffusion but require a broader, more…