WorldWideScience

Sample records for diffusion theory calculations

  1. 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)

  2. 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.)

  3. 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

  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. 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.)

  6. 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

  7. 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.

  8. 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

  9. 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.

  10. 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

  11. 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

  12. 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.

  13. 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)

  14. 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)

  15. 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

  16. 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.

  17. 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

  18. 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

  19. 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)

  20. 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

  1. 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)

  2. 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.)

  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. 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

  5. '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

  6. 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

  7. 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

  8. 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

  9. 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.

  10. 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

  11. 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

  12. 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.

  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. 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

  15. 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)

  16. 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.

  17. 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

  18. 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)

  19. 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

  20. 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

  1. 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

  2. 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.

  3. 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.

  4. 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

  5. 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

  6. 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

  7. 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

  8. Three dimensional diffusion calculations of nuclear reactors

    International Nuclear Information System (INIS)

    Caspo, N.

    1981-07-01

    This work deals with the three dimensional calculation of nuclear reactors using the code TRITON. The purposes of the work were to perform three-dimensional computations of the core of the Soreq nuclear reactor and of the power reactor ZION and to validate the TRITON code. Possible applications of the TRITON code in Soreq reactor calculations and in power reactor research are suggested. (H.K.)

  9. 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

  10. 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

  11. Homotopy analysis method for neutron diffusion calculations

    International Nuclear Information System (INIS)

    Cavdar, S.

    2009-01-01

    The Homotopy Analysis Method (HAM), proposed in 1992 by Shi Jun Liao and has been developed since then, is based on a fundamental concept in differential geometry and topology, the homotopy. It has proved useful for problems involving algebraic, linear/non-linear, ordinary/partial differential and differential-integral equations being an analytic, recursive method that provides a series sum solution. It has the advantage of offering a certain freedom for the choice of its arguments such as the initial guess, the auxiliary linear operator and the convergence control parameter, and it allows us to effectively control the rate and region of convergence of the series solution. HAM is applied for the fixed source neutron diffusion equation in this work, which is a part of our research motivated by the question of whether methods for solving the neutron diffusion equation that yield straightforward expressions but able to provide a solution of reasonable accuracy exist such that we could avoid analytic methods that are widely used but either fail to solve the problem or provide solutions through many intricate expressions that are likely to contain mistakes or numerical methods that require powerful computational resources and advanced programming skills due to their very nature or intricate mathematical fundamentals. Fourier basis are employed for expressing the initial guess due to the structure of the problem and its boundary conditions. We present the results in comparison with other widely used methods of Adomian Decomposition and Variable Separation.

  12. 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)

  13. 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)

  14. 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....

  15. 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

  16. 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

  17. 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

  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. 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

  20. 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.

  1. 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.

  2. 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. 

  3. 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.

  4. 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)

  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. 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.)

  7. 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)

  8. 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.

  9. 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

  10. 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

  11. 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

  12. 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.)

  13. Molecular orbital calculations using chemical graph theory

    CERN Document Server

    Dias, Jerry Ray

    1993-01-01

    Professor John D. Roberts published a highly readable book on Molecular Orbital Calculations directed toward chemists in 1962. That timely book is the model for this book. The audience this book is directed toward are senior undergraduate and beginning graduate students as well as practicing bench chemists who have a desire to develop conceptual tools for understanding chemical phenomena. Although, ab initio and more advanced semi-empirical MO methods are regarded as being more reliable than HMO in an absolute sense, there is good evidence that HMO provides reliable relative answers particularly when comparing related molecular species. Thus, HMO can be used to rationalize electronic structure in 1t-systems, aromaticity, and the shape use HMO to gain insight of simple molecular orbitals. Experimentalists still into subtle electronic interactions for interpretation of UV and photoelectron spectra. Herein, it will be shown that one can use graph theory to streamline their HMO computational efforts and to arrive...

  14. 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.

  15. 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

  16. 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

  17. 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)

  18. 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

  19. 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

  20. 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

  1. A Dynamical Theory of Markovian Diffusion

    OpenAIRE

    Davidson, Mark

    2001-01-01

    A dynamical treatment of Markovian diffusion is presented and several applications discussed. The stochastic interpretation of quantum mechanics is considered within this framework. A model for Brownian movement which includes second order quantum effects is derived.

  2. 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

  3. 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

  4. 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

  5. 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)

  6. Contribution to the development of methods for nuclear reactor core calculations with APOLLO3 code: domain decomposition in transport theory with nonlinear diffusion acceleration for 2D and 3D geometries

    International Nuclear Information System (INIS)

    Lenain, Roland

    2015-01-01

    This thesis is devoted to the implementation of a domain decomposition method applied to the neutron transport equation. The objective of this work is to access high-fidelity deterministic solutions to properly handle heterogeneities located in nuclear reactor cores, for problems' size ranging from color-sets of assemblies to large reactor cores configurations in 2D and 3D. The innovative algorithm developed during the thesis intends to optimize the use of parallelism and memory. The approach also aims to minimize the influence of the parallel implementation on the performances. These goals match the needs of APOLLO3 project, developed at CEA and supported by EDF and AREVA, which must be a portable code (no optimization on a specific architecture) in order to achieve best estimate modeling with resources ranging from personal computer to compute cluster available for engineers analyses. The proposed algorithm is a Parallel Multigroup-Block Jacobi one. Each sub-domain is considered as a multi-group fixed-source problem with volume-sources (fission) and surface-sources (interface flux between the sub-domains). The multi-group problem is solved in each sub-domain and a single communication of the interface flux is required at each power iteration. The spectral radius of the resolution algorithm is made similar to the one of a classical resolution algorithm with a nonlinear diffusion acceleration method: the well-known Coarse Mesh Finite Difference. In this way an ideal scalability is achievable when the calculation is parallelized. The memory organization, taking advantage of shared memory parallelism, optimizes the resources by avoiding redundant copies of the data shared between the sub-domains. Distributed memory architectures are made available by a hybrid parallel method that combines both paradigms of shared memory parallelism and distributed memory parallelism. For large problems, these architectures provide a greater number of processors and the amount of

  7. Calculations in perturbative string field theory

    International Nuclear Information System (INIS)

    Thorn, C.B.

    1987-01-01

    The author discusses methods for evaluating the Feynman diagrams of string field theory, with particular emphasis on Witten's version of open string field theory. It is explained in some detail how the rules states by Giddings and Martinec for relating a given diagram to a Polyakov path integral emerge from the Feynman rules

  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. Color diffusion in QCD transport theory

    International Nuclear Information System (INIS)

    Selikhov, A.V.; Gyulassy, M.

    1993-01-01

    Color diffusion is shown to be an important dissipative property of quark-gluon plasmas with the characteristic color relaxation time scale, t c ∼ (3α s T log (m E /m M )) -1 , showing its sensitivity to the ratio of the static color electric and magnetic screening masses. Fokker-Planck equations are derived for QCD Wigner distributions taking into account quantum color dynamics. These equations show that the anomalously small color relaxation time leads to a small color conductivity and to strong damping of collective color modes

  10. 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)

  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. 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.

  13. 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.)

  14. 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).

  15. 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)

  16. 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

  17. 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)

  18. 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

  19. 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.

  20. 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.

  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. Lattice gauge calculation in particle theory

    International Nuclear Information System (INIS)

    Barkai, D.; Moriarty, K.J.M.; Rebbi, C.; Brookhaven National Lab., Upton, NY

    1985-01-01

    There are many problems in particle physics which cannot be treated analytically, but are amenable to numcerical solution using today's most powerful computers. Prominent among such problems are those encountered in the theory of strong interactions, where the resolution of fundamental issues such as demonstrating quark confinement or evaluating hadronic structure is rooted in a successful description of the behaviour of a very large number of dynamical variables in non-linear interaction. This paper briefly outlines the mathematical problems met in the formulation of the quantum field theory for strong interactions, the motivation for numerical methods of resolution and the algorithms which are currently being used. Such algorithms require very large amounts of memory and computation and, because of their organized structure, are ideally suited for implementation on mainframes with vectorized architecture. While the details of the actual implementation will be coverd in other contributions to this conference, this paper will present an account of the most important physics results obtained up to now and will conclude with a survey of open problems in particle theory which could be solved numerically in the near future. (orig.)

  3. Lattice gauge calculation in particle theory

    International Nuclear Information System (INIS)

    Barkai, D.; Moriarity, K.J.M.; Rebbi, C.

    1985-01-01

    There are many problems in particle physics which cannot be treated analytically, but are amenable to numerical solution using today's most powerful computers. Prominent among such problems are those encountered in the theory of strong interactions, where the resolution of fundamental issues such as demonstrating quark confinement or evaluating hadronic structure is rooted in a successful description of the behavior of a very large number of dynamical variables in non-linear interaction. This paper briefly outlines the mathematical problems met in the formulation of the quantum field theory for strong interactions, the motivation for numerical methods of resolution and the algorithms which are currently being used. Such algorithms require very large amounts of memory and computation and, because of their organized structure, are ideally suited for implementation on mainframes with vectorized architecture. While the details of the actual implementation will be covered in other contributions to this conference, this paper will present an account of the most important physics results obtained up to now and will conclude with a survey of open problems in particle theory which could be solved numerically in the near future

  4. Lattice gauge calculation in particle theory

    Energy Technology Data Exchange (ETDEWEB)

    Barkai, D [Control Data Corp., Fort Collins, CO (USA); Moriarty, K J.M. [Dalhousie Univ., Halifax, Nova Scotia (Canada). Inst. for Computational Studies; Rebbi, C [European Organization for Nuclear Research, Geneva (Switzerland); Brookhaven National Lab., Upton, NY (USA). Physics Dept.)

    1985-05-01

    There are many problems in particle physics which cannot be treated analytically, but are amenable to numcerical solution using today's most powerful computers. Prominent among such problems are those encountered in the theory of strong interactions, where the resolution of fundamental issues such as demonstrating quark confinement or evaluating hadronic structure is rooted in a successful description of the behaviour of a very large number of dynamical variables in non-linear interaction. This paper briefly outlines the mathematical problems met in the formulation of the quantum field theory for strong interactions, the motivation for numerical methods of resolution and the algorithms which are currently being used. Such algorithms require very large amounts of memory and computation and, because of their organized structure, are ideally suited for implementation on mainframes with vectorized architecture. While the details of the actual implementation will be coverd in other contributions to this conference, this paper will present an account of the most important physics results obtained up to now and will conclude with a survey of open problems in particle theory which could be solved numerically in the near future.

  5. 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)

  6. 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.

  7. TINTE. Nuclear calculation theory description report

    Energy Technology Data Exchange (ETDEWEB)

    Gerwin, H.; Scherer, W.; Lauer, A. [Forschungszentrum Juelich GmbH (DE). Institut fuer Energieforschung (IEF), Sicherheitsforschung und Reaktortechnik (IEF-6); Clifford, I. [Pebble Bed Modular Reactor (Pty) Ltd. (South Africa)

    2010-01-15

    The Time Dependent Neutronics and Temperatures (TINTE) code system deals with the nuclear and the thermal transient behaviour of the primary circuit of the High-temperature Gas-cooled Reactor (HTGR), taking into consideration the mutual feedback effects in twodimensional axisymmetric geometry. This document contains a complete description of the theoretical basis of the TINTE nuclear calculation, including the equations solved, solution methods and the nuclear data used in the solution. (orig.)

  8. 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.

  9. 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

  10. 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.

  11. 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

  12. Irradiation of diffusion couples U-Mo/Al. Thermal calculation

    International Nuclear Information System (INIS)

    Fortis, Ana M.; Mirandou, Monica; Denis, Alicia C.

    2004-01-01

    The development of new low enrichment fuel elements for research reactors has lead to obtaining a number of compounds and alloys where the decrease in the enrichment is compensated by a higher uranium density in the fuel material. This has been achieved in particular with the uranium silicides dispersed in an aluminum matrix, where uranium densities about 4.8 g/cm 3 have been reached. Among the diverse candidate alloys, those of U-Mo with molybdenum content in the range 6 to 10 w % can yield, upon dispersion, to uranium densities of about 8 g/cm 3 . The first irradiation experiments employing these alloys in fuel plates, either dispersed in Al or monolithic revealed certain phenomena which are worthy of further studies. Failures have been detected apparently due to the formation of reaction products between the fissile material and the aluminum matrix, which exhibit a poor irradiation behavior. An experiment was designed which final purpose is to irradiate diffusion couples U-Mo/Al in the RA-3 reactor and to analyze the interaction zone at the working temperatures of the fuel elements. A simple device was built consisting of two Al 6063 blocks which press the U-Mo sample in between, located in an Al capsule. The ensemble is placed in a tube, which can be filled with different gases and introduced in the reactor. For safety reasons temperature predictions are necessary before performing the experiment. To this end, the COSMOS code was used. As a preliminary step and in order to test to exactness of the numerical estimations, two irradiations were performed in the RA-1 reactor with He and N 2 as transference gases. The agreement between the measured and calculated temperatures was good, particularly in the case of He and, along with the numerical predictions for the RA-3 reactor, provides a reliable basis to proceed with the following steps. (author)

  13. 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.

  14. 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

  15. 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.

  16. 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

  17. 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

  18. 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.

  19. 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

  20. 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.

  1. 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

  2. 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.

  3. 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.

  4. 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...

  5. 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

  6. 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...

  7. 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

  8. 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)

  9. 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.)

  10. 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)

  11. 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

  12. 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.

  13. Slab-diffusion approximation from time-constant-like calculations

    International Nuclear Information System (INIS)

    Johnson, R.W.

    1976-12-01

    Two equations were derived which describe the quantity and any fluid diffused from a slab as a function of time. One equation is applicable to the initial stage of the process; the other to the final stage. Accuracy is 0.2 percent at the one point where both approximations apply and where accuracy of either approximation is the poorest. Characterizing other rate processes might be facilitated by the use of the concept of NOLOR (normal of the logarithm of the rate) and its time dependence

  14. Monte Carlo calculations of electron diffusion in materials

    International Nuclear Information System (INIS)

    Schroeder, U.G.

    1976-01-01

    By means of simulated experiments, various transport problems for 10 Mev electrons are investigated. For this purpose, a special Monte-Carlo programme is developed, and with this programme calculations are made for several material arrangements. (orig./LN) [de

  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. 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...

  17. 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.

  18. 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

  19. 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

  20. Time step size selection for radiation diffusion calculations

    International Nuclear Information System (INIS)

    Rider, W.J.; Knoll, D.A.

    1999-01-01

    The purpose of this note is to describe a time step control technique as applied to radiation diffusion. Standard practice only provides a heuristic criteria related to the relative change in the dependent variables. The authors propose an alternative based on relatively simple physical principles. This time step control applies to methods of solution that are unconditionally stable and converges nonlinearities within a time step in the governing equations. Commonly, nonlinearities in the governing equations are evaluated using existing (old time) data. The authors refer to this as the semi-implicit (SI) method. When a method converges nonlinearities within a time step, the entire governing equation including all nonlinearities is self-consistently evaluated using advance time data (with appropriate time centering for accuracy)

  1. 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

  2. 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.

  3. 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.

  4. 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)

  5. 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

  6. 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

  7. 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*

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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

  14. 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.

  15. 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. %.

  16. 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.)

  17. 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

  18. 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

  19. 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

  20. 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

  1. 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.

  2. 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)

  3. 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)

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. An extended diffusive model for calculating thermal diffusivity from single monopole tokamak heat pulse propagation

    International Nuclear Information System (INIS)

    Marinak, M.

    1990-02-01

    The problem of deducing χ e from measurements of the propagation of a monopole heatpulse is considered. An extended diffusive model, which takes into account perturbed sources and sinks is extended to the case of a monopole heat input. χ e is expressed as a function of two observables, the heat pulse velocity and the radial damping rate. Two simple expressions valid for two different ranges of the radius of the poloidal waist of the beam power profile are given. The expressions are valid in the heat pulse measurement region, extending radially 0.05a beyond the beam power waist to near 0.6a. The inferred χ e is a local value, not an average value of the radial χ e profile. 7 refs., 6 figs., 1 tab

  9. 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.

  10. 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)

  11. 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.)

  12. 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

  13. 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)

  14. 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)

  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. 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)

  17. 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)

  18. 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)

  19. 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

  20. Divided Saddle Theory: A New Idea for Rate Constant Calculation.

    Science.gov (United States)

    Daru, János; Stirling, András

    2014-03-11

    We present a theory of rare events and derive an algorithm to obtain rates from postprocessing the numerical data of a free energy calculation and the corresponding committor analysis. The formalism is based on the division of the saddle region of the free energy profile of the rare event into two adjacent segments called saddle domains. The method is built on sampling the dynamics within these regions: auxiliary rate constants are defined for the saddle domains and the absolute forward and backward rates are obtained by proper reweighting. We call our approach divided saddle theory (DST). An important advantage of our approach is that it requires only standard computational techniques which are available in most molecular dynamics codes. We demonstrate the potential of DST numerically on two examples: rearrangement of alanine-dipeptide (CH3CO-Ala-NHCH3) conformers and the intramolecular Cope reaction of the fluxional barbaralane molecule.

  1. 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

  2. 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).

  3. 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.)

  4. 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

  5. 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.

  6. 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

  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. 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…

  9. 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

  10. 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.

  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. 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

  13. 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

  14. 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

  15. 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.

  16. 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.

  17. 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.)

  18. 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

  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. 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.

  1. Sensitivity calculations of integral parameters by a generalyzed perturbation theory

    International Nuclear Information System (INIS)

    Santo, A.C.F. de.

    1981-12-01

    In this work, we first revise some concepts, concerning the neutron transport in nuclear systems. We derive the balance and importance equation. Then we discuss the neutron importance in subcritical, critical and supercritical systems. The adjoint flux is estabilished as the neutron importance for the fission process. The conventional perturbation theory is later presented. We developed a sistematic perturbative formulation in the first order variation in the distribution functions calculate the reactivity due to a system perturbation. We present in detail the flux difference and generalized functions methos. The above formulation is then extended for altered systems. We consider integral parameters of the type ratio of bilinear functionals (for which the reactivity is a particular case). We define sensitivity coeficients, for any integral parameter, corresponding to a especific system alterations. Possible aplication of the method are also discussed. In the last part of this work, we apply the perturbative formulation to the doppler reacitivity sensibility calculation, utilizing the generalized functions method. We describe in detail the compiler program written for this and some other possible aplications. (Author) [pt

  2. Understanding Diffusion Theory and Fick's Law through Food and Cooking

    Science.gov (United States)

    Zhou, Larissa; Nyberg, Kendra; Rowat, Amy C.

    2015-01-01

    Diffusion is critical to physiological processes ranging from gas exchange across alveoli to transport within individual cells. In the classroom, however, it can be challenging to convey the concept of diffusion on the microscopic scale. In this article, we present a series of three exercises that use food and cooking to illustrate diffusion…

  3. 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)

  4. 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.

  5. 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

  6. 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

  7. 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.

  8. 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.

  9. 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)

  10. 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)

  11. 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)

  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. Theory of collective diffusion in two-dimensional colloidal suspensions

    Czech Academy of Sciences Publication Activity Database

    Chvoj, Zdeněk; Lahtinen, J. M.; Ala-Nissila, T.

    -, - (2004), s. 1-8 ISSN 1742-5468 R&D Projects: GA AV ČR IAA1010207 Institutional research plan: CEZ:AV0Z1010914 Keywords : surface diffusion * Brownian motion * fluctuations Subject RIV: BE - Theoretical Physics

  14. 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)

  15. A statistical theory on the turbulent diffusion of Gaussian puffs

    International Nuclear Information System (INIS)

    Mikkelsen, T.; Larsen, S.E.; Pecseli, H.L.

    1982-12-01

    The relative diffusion of a one-dimensional Gaussian cloud of particles is related to a two-particle covariance function in a homogeneous and stationary field of turbulence. A simple working approximation is suggested for the determination of this covariance function in terms of entirely Eulerian fields. Simple expressions are derived for the growth of the puff's standard deviation for diffusion times that are small compared to the integral time scale of the turbulence. (Auth.)

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

    NARCIS (Netherlands)

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

    2013-01-01

    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

  17. 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

  18. 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)

  19. 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)

  20. 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…

  1. 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)

  2. 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)

  3. 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.)

  4. Antioxidant Properties of Kynurenines: Density Functional Theory Calculations

    Science.gov (United States)

    2016-01-01

    Kynurenines, the main products of tryptophan catabolism, possess both prooxidant and anioxidant effects. Having multiple neuroactive properties, kynurenines are implicated in the development of neurological and cognitive disorders, such as Alzheimer's, Parkinson's, and Huntington's diseases. Autoxidation of 3-hydroxykynurenine (3HOK) and its derivatives, 3-hydroxyanthranilic acid (3HAA) and xanthommatin (XAN), leads to the hyperproduction of reactive oxygen species (ROS) which damage cell structures. At the same time, 3HOK and 3HAA have been shown to be powerful ROS scavengers. Their ability to quench free radicals is believed to result from the presence of the aromatic hydroxyl group which is able to easily abstract an electron and H-atom. In this study, the redox properties for kynurenines and several natural and synthetic antioxidants have been calculated at different levels of density functional theory in the gas phase and water solution. Hydroxyl bond dissociation enthalpy (BDE) and ionization potential (IP) for 3HOK and 3HAA appear to be lower than for xanthurenic acid (XAA), several phenolic antioxidants, and ascorbic acid. BDE and IP for the compounds with aromatic hydroxyl group are lower than for their precursors without hydroxyl group. The reaction rate for H donation to *O-atom of phenoxyl radical (Ph-O*) and methyl peroxy radical (Met-OO*) decreases in the following rankings: 3HOK ~ 3HAA > XAAOXO > XAAENOL. The enthalpy absolute value for Met-OO* addition to the aromatic ring of the antioxidant radical increases in the following rankings: 3HAA* < 3HOK* < XAAOXO* < XAAENOL*. Thus, the high free radical scavenging activity of 3HAA and 3HOK can be explained by the easiness of H-atom abstraction and transfer to O-atom of the free radical, rather than by Met-OO* addition to the kynurenine radical. PMID:27861556

  5. 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

  6. 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

  7. 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....

  8. INNOVATION AND DIFFUSION IN SMALL FIRMS - THEORY AND EVIDENCE

    NARCIS (Netherlands)

    NOOTEBOOM, B

    1994-01-01

    The article provides an inventory of the strengths and weaknesses of small firms in a dynamic context. To do this it considers verbal accounts of the processes of innovation and diffusion, as well as quantitative studies testing cause-effect relations. ft consider both economic and noneconomic

  9. 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.

  10. 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.

  11. 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.

  12. 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

  13. 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.

  14. 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.

  15. 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.

  16. 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

  17. 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)

  18. 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

  19. 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

  20. 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

  1. 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

  2. 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

  3. 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.

  4. 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.

  5. One-instanton calculations in N=2 supersymmetric gauge theories

    International Nuclear Information System (INIS)

    Ito, Katsushi

    1998-01-01

    We study the low-energy effective action of N=2 supersymmetric gauge theories in the Coulomb branch. Using microscopic instanton calculus, we compute the one-instanton contribution to the pre potential for N=2 supersymmetric SU(N c ) Yang-Mills theory. We show that the microscopic result agrees with the exact solution. (Author). 23 refs

  6. Theory and control calculations. Application to BWR and PWR

    International Nuclear Information System (INIS)

    Velarde, G.; Guerra, J.

    1972-01-01

    A theoretical method to extend the applicability of P 1 approximation to strong absorbers is given. Tables of effective diffusion parameters for slab and cylindrical geometry as well as a summary of expressions for obtaining the extrapolation length in cases of interest, are included. (Author) 21 refs

  7. Application of a primitive variable Newton's method for the calculation of an axisymmetric laminar diffusion flame

    International Nuclear Information System (INIS)

    Xu, Yuenong; Smooke, M.D.

    1993-01-01

    In this paper we present a primitive variable Newton-based solution method with a block-line linear equation solver for the calculation of reacting flows. The present approach is compared with the stream function-vorticity Newton's method and the SIMPLER algorithm on the calculation of a system of fully elliptic equations governing an axisymmetric methane-air laminar diffusion flame. The chemical reaction is modeled by the flame sheet approximation. The numerical solution agrees well with experimental data in the major chemical species. The comparison of three sets of numerical results indicates that the stream function-vorticity solution using the approximate boundary conditions reported in the previous calculations predicts a longer flame length and a broader flame shape. With a new set of modified vorticity boundary conditions, we obtain agreement between the primitive variable and stream function-vorticity solutions. The primitive variable Newton's method converges much faster than the other two methods. Because of much less computer memory required for the block-line tridiagonal solver compared to a direct solver, the present approach makes it possible to calculate multidimensional flames with detailed reaction mechanisms. The SIMPLER algorithm shows a slow convergence rate compared to the other two methods in the present calculation

  8. 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.

  9. 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)

  10. 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.

  11. 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.

  12. Density functional theory calculations of charge transport properties ...

    Indian Academy of Sciences (India)

    ZIRAN CHEN

    2017-08-04

    Aug 4, 2017 ... properties of 'plate-like' coronene topological structures ... Keywords. Organic semiconductors; density functional theory; charge carrier mobility; ambipolar transport; ..... nology Department of Sichuan Province (Grant Number.

  13. Diffusion

    International Nuclear Information System (INIS)

    Kubaschewski, O.

    1983-01-01

    The diffusion rate values of titanium, its compounds and alloys are summarized and tabulated. The individual chemical diffusion coefficients and self-diffusion coefficients of certain isotopes are given. Experimental methods are listed which were used for the determination of diffusion coefficients. Some values have been taken over from other studies. Also given are graphs showing the temperature dependences of diffusion and changes in the diffusion coefficient with concentration changes

  14. 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.

  15. Communication: On the diffusion tensor in macroscopic theory of cavitation

    Science.gov (United States)

    Shneidman, Vitaly A.

    2017-08-01

    The classical description of nucleation of cavities in a stretched fluid relies on a one-dimensional Fokker-Planck equation (FPE) in the space of their sizes r, with the diffusion coefficient D(r) constructed for all r from macroscopic hydrodynamics and thermodynamics, as shown by Zeldovich. When additional variables (e.g., vapor pressure) are required to describe the state of a bubble, a similar approach to construct a diffusion tensor D ^ generally works only in the direct vicinity of the thermodynamic saddle point corresponding to the critical nucleus. It is shown, nevertheless, that "proper" kinetic variables to describe a cavity can be selected, allowing to introduce D ^ in the entire domain of parameters. In this way, for the first time, complete FPE's are constructed for viscous volatile and inertial fluids. In the former case, the FPE with symmetric D ^ is solved numerically. Alternatively, in the case of an inertial fluid, an equivalent Langevin equation is considered; results are compared with analytics. The suggested approach is quite general and can be applied beyond the cavitation problem.

  16. 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...

  17. 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.

  18. 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.

  19. Superheating in nucleate boiling calculated by the heterogeneous nucleation theory

    International Nuclear Information System (INIS)

    Gerum, E.; Straub, J.; Grigull, U.

    1979-01-01

    With the heterogeneous nucleation theory the superheating of the liquid boundary layer in nucleate boiling is described not only for the onset of nuclear boiling but also for the boiling crisis. The rate of superheat depends on the thermodynamic stability of the metastable liquid, which is influenced by the statistical fluctuations in the liquid and the nucleation at the solid surface. Because of the fact that the cavities acting as nuclei are too small for microscopic observation, the size and distribution function of the nuclei on the surface necessary for the determination of the probability of bubble formation cannot be detected by measuring techniques. The work of bubble formation reduced by the nuclei can be represented by a simple empirical function whose coefficients are determined from boiling experiments. Using this the heterogeneous nucleation theory describes the superheating of the liquid. Several fluids including refrigerants, liquid gases, organic liquids and water were used to check the theory. (author)

  20. Recent developments in nuclear reaction theories and calculations

    International Nuclear Information System (INIS)

    Gardner, D.G.

    1980-01-01

    A brief review is given of some recent developments in the fields of optical model potentials; level densities; and statistical model, precompound, and direct reaction codes and calculations. Significant developments have occurred in all of these fields since the 1977 Conference on Neutron Cross Sections, which will greatly enhance the ability to calculate high-energy neutron-induced reaction cross sections in the next few years. 11 figures, 3 tables

  1. 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.

  2. Basic concepts of Density Functional Theory: Electronic structure calculation

    International Nuclear Information System (INIS)

    Sharma, B. Indrajit

    2016-01-01

    We are looking for a material which possesses the required properties as demanded for technological applications. For this we have to repeat the preparation of the appropriate materials and its characterizations. So, before proceeding to experiments, one can study on computer generated structure and predict the properties of the desired material. To do this, a concept of Density Functional Theory comes out. (paper)

  3. 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)

  4. 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.

  5. Turbulent Diffusion of the Geomagnetic Field and Dynamo Theories

    OpenAIRE

    Filippi, Enrico

    2016-01-01

    The thesis deals with the Dynamo Theories of the Earth’s Magnetic Field and mainly deepens the turbulence phenomena in the fluid Earth’s core. Indeed, we think that these phenomena are very important to understand the recent decay of the geomagnetic field. The thesis concerns also the dynamics of the outer core and some very rapid changes of the geomagnetic field observed in the Earth’s surface and some aspects regarding the (likely) isotropic turbulence in the Magnetohydrodynamics. These top...

  6. 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

  7. 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)

  8. 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.

  9. Moral calculations game theory, logic, and human frailty

    CERN Document Server

    Mérő, László

    1998-01-01

    Are people ever rational? Consider this: You auction off a one-dollar bill to the highest bidder, but you set the rules so that the second highest bidder also has to pay the amount of his last bid, even though he gets nothing. Would people ever enter such an auction? Not only do they, but according to Martin Shubik, the game's inventor, the average winning bid (for a dollar, remember) is $3.40. Many winners report that they bid so high only because their opponent "went completely crazy." This game lies at the intersection of three subjects of eternal fascination: human psychology, morality, and John von Neumann's game theory. Hungarian game-theorist Laszlo Mero introduces us to the basics of game theory, including such concepts as zero-sum games, Prisoner's Dilemma and the origins of altruism; shows how game theory is applicable to fields ranging from physics to politics; and explores the role of rational thinking in the context of many different kinds of thinking. This fascinating, urbane book will interest ...

  10. A study of the consistent and the lumped source approximations in finite element neutron diffusion calculations

    International Nuclear Information System (INIS)

    Ozgener, B.; Azgener, H.A.

    1991-01-01

    In finite element formulations for the solution of the within-group neutron diffusion equation, two different treatments are possible for the group source term: the consistent source approximation (CSA) and the lumped source approximation (LSA). CSA results in intra-group scattering and fission matrices which have the same nondiagonal structure as the global coefficient matrix. This situation might be regarded as a disadvantage, compared to the conventional (i.e. finite difference) methods where the intra-group scattering and fission matrices are diagonal. To overcome this disadvantage, LSA could be used to diagonalize these matrices. LSA is akin to the lumped mass approximation of continuum mechanics. We concentrate on two different aspects of the source approximations. Although it has been reported that LSA does not modify the asymptotic h 2 convergence behaviour for linear elements, the effect of LSA on convergence of higher degree elements has not been investigated. Thus, we would be interested in determining, p, the asymptotic order of convergence, in: Δk |k eff (analytical) -k eff (finite element)| = Ch p (1) for finite element approximations of varying degree (N) with both of the source approximations. Since (1) is valid in the asymptotic limit, we must use ultra-fine meshes and quadruple precision arithmetic. For our order of convergence study, we used infinite cylindrical geometry with azimuthal symmetry. Hence, the effects of singularities remain uninvestigated. The second aspect we dwell on is the performance of LSA in bilinear 3-D finite element calculations, compared to CSA. LSA has been used quite extensively in 1- and 2-D even-parity transport and diffusion calculations. In this work, we will try to assess the relative merits of LSA and CSA in 3-D problems. (author)

  11. Quantum chemical calculations of using density functional theory ...

    Indian Academy of Sciences (India)

    K RACKESH JAWAHER

    2018-02-15

    Feb 15, 2018 ... Quantum chemical calculations have been employed to study the molecular effects produced by. Cr2O3/SnO2 optimised structure. ... are exploited in solar cells [2], high-capacity lithium– storage [3], solid-state chemical ..... bond distance of metal–oxygen is positively (0.5 Е) deviated to oxygen–oxygen ...

  12. 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

  13. Theory versus data: how to calculate R0?

    Directory of Open Access Journals (Sweden)

    Romulus Breban

    2007-03-01

    Full Text Available To predict the potential severity of outbreaks of infectious diseases such as SARS, HIV, TB and smallpox, a summary parameter, the basic reproduction number R(0, is generally calculated from a population-level model. R(0 specifies the average number of secondary infections caused by one infected individual during his/her entire infectious period at the start of an outbreak. R(0 is used to assess the severity of the outbreak, as well as the strength of the medical and/or behavioral interventions necessary for control. Conventionally, it is assumed that if R(0>1 the outbreak generates an epidemic, and if R(0<1 the outbreak becomes extinct. Here, we use computational and analytical methods to calculate the average number of secondary infections and to show that it does not necessarily represent an epidemic threshold parameter (as it has been generally assumed. Previously we have constructed a new type of individual-level model (ILM and linked it with a population-level model. Our ILM generates the same temporal incidence and prevalence patterns as the population-level model; we use our ILM to directly calculate the average number of secondary infections (i.e., R(0. Surprisingly, we find that this value of R(0 calculated from the ILM is very different from the epidemic threshold calculated from the population-level model. This occurs because many different individual-level processes can generate the same incidence and prevalence patterns. We show that obtaining R(0 from empirical contact tracing data collected by epidemiologists and using this R(0 as a threshold parameter for a population-level model could produce extremely misleading estimates of the infectiousness of the pathogen, the severity of an outbreak, and the strength of the medical and/or behavioral interventions necessary for control.

  14. 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

  15. 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...

  16. 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)

  17. 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

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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

  5. 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).

  6. 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.

  7. 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.

  8. 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

  9. 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.

  10. Challenging Density Functional Theory Calculations with Hemes and Porphyrins

    Science.gov (United States)

    de Visser, Sam P.; Stillman, Martin J.

    2016-01-01

    In this paper we review recent advances in computational chemistry and specifically focus on the chemical description of heme proteins and synthetic porphyrins that act as both mimics of natural processes and technological uses. These are challenging biochemical systems involved in electron transfer as well as biocatalysis processes. In recent years computational tools have improved considerably and now can reproduce experimental spectroscopic and reactivity studies within a reasonable error margin (several kcal·mol−1). This paper gives recent examples from our groups, where we investigated heme and synthetic metal-porphyrin systems. The four case studies highlight how computational modelling can correctly reproduce experimental product distributions, predicted reactivity trends and guide interpretation of electronic structures of complex systems. The case studies focus on the calculations of a variety of spectroscopic features of porphyrins and show how computational modelling gives important insight that explains the experimental spectra and can lead to the design of porphyrins with tuned properties. PMID:27070578

  11. Challenging Density Functional Theory Calculations with Hemes and Porphyrins

    Directory of Open Access Journals (Sweden)

    Sam P. de Visser

    2016-04-01

    Full Text Available In this paper we review recent advances in computational chemistry and specifically focus on the chemical description of heme proteins and synthetic porphyrins that act as both mimics of natural processes and technological uses. These are challenging biochemical systems involved in electron transfer as well as biocatalysis processes. In recent years computational tools have improved considerably and now can reproduce experimental spectroscopic and reactivity studies within a reasonable error margin (several kcal·mol−1. This paper gives recent examples from our groups, where we investigated heme and synthetic metal-porphyrin systems. The four case studies highlight how computational modelling can correctly reproduce experimental product distributions, predicted reactivity trends and guide interpretation of electronic structures of complex systems. The case studies focus on the calculations of a variety of spectroscopic features of porphyrins and show how computational modelling gives important insight that explains the experimental spectra and can lead to the design of porphyrins with tuned properties.

  12. Ab initio calculation of the migration free energy of oxygen diffusion in pure and samarium-doped ceria

    Science.gov (United States)

    Koettgen, Julius; Schmidt, Peter C.; Bučko, Tomáš; Martin, Manfred

    2018-01-01

    We have studied the free energy migration barriers Δ F‡ for oxygen diffusion in pure ceria and Sm-doped ceria for the temperatures 300, 700, and 1000 K. We used the density functional theory in the generalized gradient approximation and an additional Hubbard U parameter for the Ce 4 f electronic states. We compare the results for the free energy deduced from three different methods. First, a static harmonic approach is applied in which the temperature dependent vibrational contributions to energy and entropy are deduced from the phonon frequencies of supercells with a fixed volume. Second, a static quasiharmonic approach is used in which a part of the anharmonicity effect is introduced via an implicit dependence of the harmonic frequencies on the thermally expanding cell volume. Third, the free energy barriers are calculated using metadynamics and molecular dynamics in which anharmonicity effects are naturally taken into account. The three methods examined in this study lead to distinctly different results. According to the harmonic approximation, the migration free energy difference Δ F‡ increases with increasing temperature due to an increasing entropic contribution. According to the quasiharmonic approximation, the migration free energy is independent of temperature. Finally, molecular dynamics predicts a thermally induced increase in the migration free energy. We conclude that temperature dependent experimental lattice constants cancel out the increasing entropic contribution with increasing temperature in the static quasiharmonic approach. The full consideration of anharmonicity effects in the metadynamics method again leads to a temperature dependent migration free energy.

  13. 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

  14. 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

  15. 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

  16. 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.

  17. Numerical Calculation and Exergy Equations of Spray Heat Exchanger Attached to a Main Fan Diffuser

    Science.gov (United States)

    Cui, H.; Wang, H.; Chen, S.

    2015-04-01

    In the present study, the energy depreciation rule of spray heat exchanger, which is attached to a main fan diffuser, is analyzed based on the second law of thermodynamics. Firstly, the exergy equations of the exchanger are deduced. The equations are numerically calculated by the fourth-order Runge-Kutta method, and the exergy destruction is quantitatively effected by the exchanger structure parameters, working fluid (polluted air, i.e., PA; sprayed water, i.e., SW) initial state parameters and the ambient reference parameters. The results are showed: (1) heat transfer is given priority to latent transfer at the bottom of the exchanger, and heat transfer of convection and is equivalent to that of condensation in the upper. (2) With the decrease of initial temperature of SW droplet, the decrease of PA velocity or the ambient reference temperature, and with the increase of a SW droplet size or initial PA temperature, exergy destruction both increase. (3) The exergy efficiency of the exchanger is 72.1 %. An approach to analyze the energy potential of the exchanger may be provided for engineering designs.

  18. 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.

  19. 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

  20. Atom probe tomography simulations and density functional theory calculations of bonding energies in Cu3Au

    KAUST Repository

    Boll, Torben; Zhu, Zhiyong; Al-Kassab, Talaat; Schwingenschlö gl, Udo

    2012-01-01

    In this article the Cu-Au binding energy in Cu3Au is determined by comparing experimental atom probe tomography (APT) results to simulations. The resulting bonding energy is supported by density functional theory calculations. The APT simulations

  1. 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

  2. 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

  3. 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.

  4. 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

  5. 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.

  6. 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.

  7. 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.

  8. 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

  9. 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…

  10. 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.

  11. 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.

  12. 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

  13. 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.

  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. 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....

  16. CHOLESK, Diffusion Calculation with 2-D Source in X-Y or R-Z Geometry

    International Nuclear Information System (INIS)

    1988-01-01

    1 - Description of problem or function: Solution of the diffusion equation with source in two-dimensional geometries x-y or r-z. 2 - Method of solution: The finite-element method of Ritz-Galerkin is applied

  17. Diffusion constant in hot and dense hadronic matter. A hadro-molecular-dynamic calculation

    International Nuclear Information System (INIS)

    Sasaki, N.; Miyamura, O.; Muroya, S.; Nonaka, C.

    2002-01-01

    We evaluate baryon/charge diffusion constant of dense and hot hadronic matter based on the molecular dynamical method by using a hadronic collision generator which describes nuclear collisions at energies 10 1-2 GeV/A and satisfies detailed balance at low temperatures (T ≤ 200 MeV). For the hot and dense hadronic matter of the temperature range, T = 100 - 200 MeV and baryon number density, n B =0.16 fm -3 - 0.32 fm -3 , charge diffusion constant D gradually increases from 0.5 fmc to 2 fmc with temperature and is almost independent of baryon number density. Based on the obtained diffusion constant we make simple discussions on the diffusion of charge fluctuation in ultrarelativistic nuclear collisions. (author)

  18. Utilization of axisymmetrical models in the description of the fluctuating temperature field and in the calculation of turbulent thermal diffusivity

    International Nuclear Information System (INIS)

    Cintra Filho, J. de S.

    1981-01-01

    The fluctuating temperature field structure is studied for the case of turbulent circular pipe flow. Experimentally determined integral length scales are used in modeling this structure in terms of axisymmetric forms. It is found that the appropriate angle of axisymmetry is larger than the one for modeling the large scale velocity structure. The axisymmetric model is then used to examine the validity and the prediction capability of the Tyldesley and Silver's non-spherical eddy diffusivity theory. (Author) [pt

  19. 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)

  20. First-Principles Calculation of Lithium Adsorption and Diffusion on Silicene

    International Nuclear Information System (INIS)

    Huang Juan; Chen Hong-Jin; Wu Mu-Sheng; Liu Gang; Ouyang Chu-Ying; Xu Bo

    2013-01-01

    The adsorption and diffusion of lithium on silicene are studied by using the first-principles method. It is found that the adsorption energy of Li adsorbing on silicene is significantly larger than that of Li adsorbing on graphene. With the increasing concentration of adsorbed Li atoms, the adsorption energy also increases. The diffusion barrier of Li on silicene is relatively low, which is insensitive to the concentration of adsorbed atoms

  1. 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.

  2. 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

  3. 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)

  4. A combination between the differential and the perturbation theory methods for calculating sensitivity coefficients

    International Nuclear Information System (INIS)

    Borges, Antonio Andrade

    1998-01-01

    A new method for the calculation of sensitivity coefficients is developed. The new method is a combination of two methodologies used for calculating theses coefficients, which are the differential and the generalized perturbation theory methods. The 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 derivatives of the integral parameter, Φ, with respect to σ are calculated using the perturbation method and the functional derivatives of this generic integral parameter with respect to σ and Φ are calculated using the differential method. (author)

  5. 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

  6. 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.

  7. 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.

  8. 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.)

  9. 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.)

  10. 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.

  11. 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.

  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. 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)

  14. 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

  15. 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.

  16. Local transport method for hybrid diffusion-transport calculations in 2-D cylindrical (R, THETA) geometry

    International Nuclear Information System (INIS)

    Zhang, Dingkang; Rahnema, Farzad; Ougouag, Abderrfi M.

    2011-01-01

    A response-based local transport method has been developed in 2-D (r, θ) geometry for coupling to any coarse-mesh (nodal) diffusion method/code. Monte Carlo method is first used to generate a (pre-computed) the response function library for each unique coarse mesh in the transport domain (e.g., the outer reflector region of the Pebble Bed Reactor). The scalar flux and net current at the diffusion/transport interface provided by the diffusion method are used as an incoming surface source to the transport domain. A deterministic iterative sweeping method together with the response function library is utilized to compute the local transport solution within all transport coarse meshes. After the partial angular currents crossing the coarse mesh surfaces are converged, albedo coefficients are computed as boundary conditions for the diffusion methods. The iteration on the albedo boundary condition (for the diffusion method via transport) and the incoming angular flux boundary condition (for the transport via diffusion) is continued until convergence is achieved. The method was tested for in a simplified 2-D (r, θ) pebble bed reactor problem consisting of an inner reflector, an annular fuel region and a controlled outer reflector. The comparisons have shown that the results of the response-function-based transport method agree very well with a direct MCNP whole core solution. The agreement in coarse mesh averaged flux was found to be excellent: relative difference of about 0.18% and a maximum difference of about 0.55%. Note that the MCNP uncertainty was less than 0.1%. (author)

  17. 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.

  18. 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)

  19. 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....

  20. 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

  1. 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.

  2. 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]...

  3. 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

  4. 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.)

  5. 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.

  6. Diffusion kinetics in aluminium–gold bond contacts from first-principles density functional calculations

    Czech Academy of Sciences Publication Activity Database

    Ulrich, C. M.; Hashibon, A.; Svoboda, Jiří; Elsässer, C.; Helm, D.; Riedel, H.

    2011-01-01

    Roč. 59, č. 20 (2011), s. 7634-7644 ISSN 1359-6454 R&D Projects: GA ČR GAP204/10/1784 Institutional research plan: CEZ:AV0Z20410507 Keywords : Bonding * Diffusion * Intermetallic compounds Subject RIV: BJ - Thermodynamics Impact factor: 3.755, year: 2011

  7. Fuel Thermo-physical Characterization Project: Evaluation of Models to Calculate Thermal Diffusivity of Layered Composites

    Energy Technology Data Exchange (ETDEWEB)

    Burkes, Douglas [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Casella, Amanda J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Gardner, Levi D. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Casella, Andrew M. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Huber, Tanja K. [Technische Universität München, Munich (Germany); Breitkreutz, Harald [Technische Universität München, Munich (Germany)

    2015-02-11

    The Office of Material Management and Minimization Fuel Thermo-physical Characterization Project at Pacific Northwest National Laboratory (PNNL) is tasked with using PNNL facilities and processes to receive irradiated low enriched uranium-molybdenum fuel plate samples and perform analyses in support of the Office of Material Management and Minimization Reactor Conversion Program. This work is in support of the Fuel Development Pillar that is managed by Idaho National Laboratory. A key portion of the scope associated with this project was to measure the thermal properties of fuel segments harvested from plates that were irradiated in the Advanced Test Reactor. Thermal diffusivity of samples prepared from the fuel segments was measured using laser flash analysis. Two models, one developed by PNNL and the other developed by the Technische Universität München (TUM), were evaluated to extract the thermal diffusivity of the uranium-molybdenum alloy from measurements made on the irradiated, layered composites. The experimental data of the “TC” irradiated fuel segment was evaluated using both models considering a three-layer and five-layer system. Both models are in acceptable agreement with one another and indicate that the zirconium diffusion barrier has a minimal impact on the overall thermal diffusivity of the monolithic U-Mo fuel.

  8. Solving the neutron diffusion equation on combinatorial geometry computational cells for reactor physics calculations

    International Nuclear Information System (INIS)

    Azmy, Y. Y.

    2004-01-01

    An approach is developed for solving the neutron diffusion equation on combinatorial geometry computational cells, that is computational cells composed by combinatorial operations involving simple-shaped component cells. The only constraint on the component cells from which the combinatorial cells are assembled is that they possess a legitimate discretization of the underlying diffusion equation. We use the Finite Difference (FD) approximation of the x, y-geometry diffusion equation in this work. Performing the same combinatorial operations involved in composing the combinatorial cell on these discrete-variable equations yields equations that employ new discrete variables defined only on the combinatorial cell's volume and faces. The only approximation involved in this process, beyond the truncation error committed in discretizing the diffusion equation over each component cell, is a consistent-order Legendre series expansion. Preliminary results for simple configurations establish the accuracy of the solution to the combinatorial geometry solution compared to straight FD as the system dimensions decrease. Furthermore numerical results validate the consistent Legendre-series expansion order by illustrating the second order accuracy of the combinatorial geometry solution, the same as standard FD. Nevertheless the magnitude of the error for the new approach is larger than FD's since it incorporates the additional truncated series approximation. (authors)

  9. 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.

  10. 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)

  11. 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.

  12. 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

  13. 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.

  14. Representation of boundary conditions in thermal reactor global analysis by diffusion theory employing finite difference approximation

    International Nuclear Information System (INIS)

    Paul, O.P.K.

    1978-01-01

    An approach to simulate the flux vanishing boundary condition in solving the two group coupled neutron diffusion equations in three dimensions (x, y, z) employed to calculate the flux distribution and keff of the reactor is summarised. This is of particular interest when the flux vanishing boundary in x, y, z directions is not an integral multiple of the mesh spacings in these directions. The method assumes the flux to be negative, hypothetically at the mesh points lying outside the boundary and thus the finite difference formalism for Laplacian operator, taking into account six neighbours of a mesh point in a square mesh arrangement, is expressed in a general form so as to account for the boundary mesh points of the system. This approach has been incorporated in a three dimensional diffusion code similar to TAPPS23 and has been used for IRT-2000 reactor and the results are quite satisfactory. (author)

  15. A calculation methodology applied for fuel management in PWR type reactors using first order perturbation theory

    International Nuclear Information System (INIS)

    Rossini, M.R.

    1992-01-01

    An attempt has been made to obtain a strategy coherent with the available instruments and that could be implemented with future developments. A calculation methodology was developed for fuel reload in PWR reactors, which evolves cell calculation with the HAMMER-TECHNION code and neutronics calculation with the CITATION code.The management strategy adopted consists of fuel element position changing at the beginning of each reactor cycle in order to decrease the radial peak factor. The bi-dimensional, two group First Order perturbation theory was used for the mathematical modeling. (L.C.J.A.)

  16. The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations

    DEFF Research Database (Denmark)

    Tripkovic, Vladimir; Skulason, Egill; Siahrostami, Samira

    2010-01-01

    We study the oxygen reduction reaction (ORR) mechanism on a Pt(1 1 1) surface using density functional theory calculations We find that at low overpotentials the surface is covered with a half dissociated water layer We estimate the barrier for proton transfer to this surface and the barrier...

  17. 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....

  18. 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...

  19. 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

  20. Computational complexity in multidimensional neutron transport theory calculations. Progress report, September 1, 1975--August 31, 1976

    International Nuclear Information System (INIS)

    Bareiss, E.H.

    1976-05-01

    The objectives of the work are to develop mathematically and computationally founded for the design of highly efficient and reliable multidimensional neutron transport codes to solve a variety of neutron migration and radiation problems, and to analyze existing and new methods for performance. As new analytical insights are gained, new numerical methods are developed and tested. Significant results obtained include implementation of the integer-preserving Gaussian elimination method (two-step method) in a CDC 6400 computer code, modes analysis for one-dimensional transport solutions, and a new method for solving the 1-T transport equation. Some of the work dealt with the interface and corner problem in diffusion theory

  1. 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

  2. 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

  3. 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.

  4. 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.

  5. 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

  6. 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

  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. 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.

  9. 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.

  10. 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)

  11. 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

  12. 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

  13. On the use of diffusion synthetic acceleration in parallel 3D neutral particle transport calculations

    International Nuclear Information System (INIS)

    Brown, P.; Chang, B.

    1998-01-01

    The linear Boltzmann transport equation (BTE) is an integro-differential equation arising in deterministic models of neutral and charged particle transport. In slab (one-dimensional Cartesian) geometry and certain higher-dimensional cases, Diffusion Synthetic Acceleration (DSA) is known to be an effective algorithm for the iterative solution of the discretized BTE. Fourier and asymptotic analyses have been applied to various idealizations (e.g., problems on infinite domains with constant coefficients) to obtain sharp bounds on the convergence rate of DSA in such cases. While DSA has been shown to be a highly effective acceleration (or preconditioning) technique in one-dimensional problems, it has been observed to be less effective in higher dimensions. This is due in part to the expense of solving the related diffusion linear system. We investigate here the effectiveness of a parallel semicoarsening multigrid (SMG) solution approach to DSA preconditioning in several three dimensional problems. In particular, we consider the algorithmic and implementation scalability of a parallel SMG-DSA preconditioner on several types of test problems

  14. 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

  15. The Implementation of Cumulative Learning Theory in Calculating Triangular Prism and Tube Volumes

    Science.gov (United States)

    Muklis, M.; Abidin, C.; Pamungkas, M. D.; Masriyah

    2018-01-01

    This study aims at describing the application of cumulative learning theory in calculating the volume of a triangular prism and a tube as well as revealing the students’ responses toward the learning. The research method used was descriptive qualitative with elementary school students as the subjects of the research. Data obtained through observation, field notes, questionnaire, tests, and interviews. The results from the application of cumulative learning theory obtained positive students’ responses in following the learning and students’ learning outcomes was dominantly above the average. This showed that cumulative learning could be used as a reference to be implemented in learning, so as to improve the students’ achievement.

  16. Exact and microscopic one-instanton calculations in N=2 supersymmetric Yang-Mills theories

    International Nuclear Information System (INIS)

    Ito, K.; Sasakura, N.

    1997-01-01

    We study the low-energy effective theory in N=2 super Yang-Mills theories by microscopic and exact approaches. We calculate the one-instanton correction to the prepotential for any simple Lie group from the microscopic approach. We also study the Picard-Fuchs equations and their solutions in the semi-classical regime for classical gauge groups with rank r≤3. We find that for gauge groups G=A r , B r , C r (r≤3) the microscopic results agree with those from the exact solutions. (orig.)

  17. 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

  18. New explicit equations for the accurate calculation of the growth and evaporation of hydrometeors by the diffusion of water vapor

    Science.gov (United States)

    Srivastava, R. C.; Coen, J. L.

    1992-01-01

    The traditional explicit growth equation has been widely used to calculate the growth and evaporation of hydrometeors by the diffusion of water vapor. This paper reexamines the assumptions underlying the traditional equation and shows that large errors (10-30 percent in some cases) result if it is used carelessly. More accurate explicit equations are derived by approximating the saturation vapor-density difference as a quadratic rather than a linear function of the temperature difference between the particle and ambient air. These new equations, which reduce the error to less than a few percent, merit inclusion in a broad range of atmospheric models.

  19. FEMB, 2-D Homogeneous Neutron Diffusion in X-Y Geometry with Keff Calculation, Dyadic Fission Matrix

    International Nuclear Information System (INIS)

    Misfeldt, I.B.

    1987-01-01

    1 - Nature of physical problem solved: The two-dimensional neutron diffusion equation (xy geometry) is solved in the homogeneous form (K eff calculation). The boundary conditions specify each group current as a linear homogeneous function of the group fluxes (gamma matrix concept). For each material, the fission matrix is assumed to be dyadic. 2 - Method of solution: Finite element formulation with Lagrange type elements. Solution technique: SOR with extrapolation. 3 - Restrictions on the complexity of the problem: Maximum order of the Lagrange elements is 6

  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. The smoking epidemic in Switzerland--an empirical examination of the theory of diffusion of innovations.

    Science.gov (United States)

    Kuntsche, Sandra; Gmel, Gerhard

    2005-01-01

    Cultural and sex differences in smoking rates among countries indicate different phases of the smoking epidemic. Their background is summarized in a four-stage model based on the Rogers Theory of Diffusion of Innovations. First, to test predictions of the Rogers theory and, second, to test whether, according to the theory, today's innovative process is smoking cessation, predicted by higher rates of cessation among the more highly educated and among men of all educational levels. Data covered respondents older than 24 years from two Swiss Health Surveys (1997 and 2002). Logistic regression models were on lifetime smoking versus never-smoking, and on former smoking versus current smoking. Declining smoking rates in both sexes over time, measured by birth cohorts, indicate that the epidemic has peaked, but women of all educational levels and men of lower education still show high prevalence rates. The gap between higher-educated and lower-educated individuals is widening. Smoking prevalence is expected to decline further, particularly among women and little educated men. The incidence of tobacco-related diseases in women is predicted to exceed that of men, owing to their lower cessation rates.

  2. 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

  3. Improved Accuracy of Density Functional Theory Calculations for CO2 Reduction and Metal-Air Batteries

    DEFF Research Database (Denmark)

    Christensen, Rune; Hansen, Heine Anton; Vegge, Tejs

    2015-01-01

    Density functional theory (DFT) calculations have greatly contributed to the atomic level understanding of electrochemical reactions. However, in some cases, the accuracy can be prohibitively low for a detailed understanding of, e.g. reaction mechanisms. Two cases are examined here, i.e. the elec......Density functional theory (DFT) calculations have greatly contributed to the atomic level understanding of electrochemical reactions. However, in some cases, the accuracy can be prohibitively low for a detailed understanding of, e.g. reaction mechanisms. Two cases are examined here, i.......47 eV and 0.17 eV using metals as reference. The presented approach for error identification is expected to be applicable to a very broad range of systems. References: [1] A. A. Peterson, F. Abild-Pedersen, F. Studt, J. Rossmeisl, and J. K. Nørskov, Energy Environ. Sci., 3,1311 (2010) [2] F. Studt, F...

  4. 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)

  5. Mechanisms for catalytic carbon nanofiber growth studied by ab initio density functional theory calculations

    DEFF Research Database (Denmark)

    Abild-Pedersen, Frank; Nørskov, Jens Kehlet; Rostrup-Nielsen, Jens

    2006-01-01

    Mechanisms and energetics of graphene growth catalyzed by nickel nanoclusters were studied using ab initio density functional theory calculations. It is demonstrated that nickel step-edge sites act as the preferential growth centers for graphene layers on the nickel surface. Carbon is transported......, and it is argued how these processes may lead to different nanofiber structures. The proposed growth model is found to be in good agreement with previous findings....

  6. Hybrid theory calculation of electron-N2 scattering at 5 and 10 eV

    Science.gov (United States)

    Chandra, N.; Temkin, A.

    1976-01-01

    Hybrid theory results pertaining to e-N2 scattering have been evaluated for differential elastic and first vibrational excitation cross sections at 5 and 10 eV. Comparison with the recent experiment of Chutjian, Srivastava, and Trajmar is good (1976), although there is an indication that the calculated nonresonant (adiabatic-nuclei) contribution is somewhat too small. A short discussion engendered by this point is given.

  7. Calculation of neutron flux and reactivity by perturbation theory at high order

    International Nuclear Information System (INIS)

    Silva, W.L.P. da; Silva, F.C. da; Thome Filho, Z.D.

    1982-01-01

    A high order pertubation theory is studied, independent of time, applied to integral parameter calculation of a nuclear reactor. A pertubative formulation, based on flux difference technique, which gives directy the reactivity and neutron flux up to the aproximation order required, is presented. As an application of the method, global pertubations represented by fuel temperature variations, are used. Tests were done aiming to verify the relevancy of the approximation order for several intensities of the pertubations considered. (E.G.) [pt

  8. Fully-converged three-dimensional collision-induced dissociation calculations with Faddeev-AGS theory

    International Nuclear Information System (INIS)

    Haftel, M.I.; Lim, T.K.

    1981-09-01

    The first fully-converged quantum-mechanical calculation of the collision-induced dissociation cross section in a three-dimensional-model system of three helium-like atoms is reported. Faddeev-AGS theory is used. It yields as a bonus the elastic atom-diatom cross section. The obtained results resemble those from some collinear models but indicate clearly the futility of multiple-scattering approximations except at hyperthermal energies. (orig.)

  9. 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

  10. 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

  11. Study on the Calculation Models of Bus Delay at Bays Using Queueing Theory and Markov Chain

    Directory of Open Access Journals (Sweden)

    Feng Sun

    2015-01-01

    Full Text Available Traffic congestion at bus bays has decreased the service efficiency of public transit seriously in China, so it is crucial to systematically study its theory and methods. However, the existing studies lack theoretical model on computing efficiency. Therefore, the calculation models of bus delay at bays are studied. Firstly, the process that buses are delayed at bays is analyzed, and it was found that the delay can be divided into entering delay and exiting delay. Secondly, the queueing models of bus bays are formed, and the equilibrium distribution functions are proposed by applying the embedded Markov chain to the traditional model of queuing theory in the steady state; then the calculation models of entering delay are derived at bays. Thirdly, the exiting delay is studied by using the queueing theory and the gap acceptance theory. Finally, the proposed models are validated using field-measured data, and then the influencing factors are discussed. With these models the delay is easily assessed knowing the characteristics of the dwell time distribution and traffic volume at the curb lane in different locations and different periods. It can provide basis for the efficiency evaluation of bus bays.

  12. Calculation and analysis of the mobility and diffusion coefficient of thermal electrons in methane/air premixed flames

    KAUST Repository

    Bisetti, Fabrizio

    2012-12-01

    Simulations of ion and electron transport in flames routinely adopt plasma fluid models, which require transport coefficients to compute the mass flux of charged species. In this work, the mobility and diffusion coefficient of thermal electrons in atmospheric premixed methane/air flames are calculated and analyzed. The electron mobility is highest in the unburnt region, decreasing more than threefold across the flame due to mixture composition effects related to the presence of water vapor. Mobility is found to be largely independent of equivalence ratio and approximately equal to 0.4m 2V -1s -1 in the reaction zone and burnt region. The methodology and results presented enable accurate and computationally inexpensive calculations of transport properties of thermal electrons for use in numerical simulations of charged species transport in flames. © 2012 The Combustion Institute.

  13. Factors influencing pharmacists' adoption of prescribing: qualitative application of the diffusion of innovations theory.

    Science.gov (United States)

    Makowsky, Mark J; Guirguis, Lisa M; Hughes, Christine A; Sadowski, Cheryl A; Yuksel, Nese

    2013-09-14

    In 2007, Alberta became the first Canadian jurisdiction to grant pharmacists a wide range of prescribing privileges. Our objective was to understand what factors influence pharmacists' adoption of prescribing using a model for the Diffusion of Innovations in healthcare services. Pharmacists participated in semi-structured telephone interviews to discuss their prescribing practices and explore the facilitators and barriers to implementation. Pharmacists working in community, hospital, PCN, or other settings were selected using a mix of random and purposive sampling. Two investigators independently analyzed each transcript using an Interpretive Description approach to identify themes. Analyses were informed by a model explaining the Diffusion of Innovations in health service organizations. Thirty-eight participants were interviewed. Prescribing behaviours varied from non-adoption through to product, disease, and patient focused use of prescribing. Pharmacists' adoption of prescribing was dependent on the innovation itself, adopter, system readiness, and communication and influence. Adopting pharmacists viewed prescribing as a legitimization of previous practice and advantageous to instrumental daily tasks. The complexity of knowledge required for prescribing increased respectively in product, disease and patient focused prescribing scenarios. Individual adopters had higher levels of self-efficacy toward prescribing skills. At a system level, pharmacists who were in practice settings that were patient focused were more likely to adopt advanced prescribing practices, over those in product-focused settings. All pharmacists stated that physician relationships impacted their prescribing behaviours and individual pharmacists' decisions to apply for independent prescribing privileges. Diffusion of Innovations theory was helpful in understanding the multifaceted nature of pharmacists' adoption of prescribing. The characteristics of the prescribing model itself which

  14. An entropic barriers diffusion theory of decision-making in multiple alternative tasks.

    Directory of Open Access Journals (Sweden)

    Diego Fernandez Slezak

    2018-03-01

    Full Text Available We present a theory of decision-making in the presence of multiple choices that departs from traditional approaches by explicitly incorporating entropic barriers in a stochastic search process. We analyze response time data from an on-line repository of 15 million blitz chess games, and show that our model fits not just the mean and variance, but the entire response time distribution (over several response-time orders of magnitude at every stage of the game. We apply the model to show that (a higher cognitive expertise corresponds to the exploration of more complex solution spaces, and (b reaction times of users at an on-line buying website can be similarly explained. Our model can be seen as a synergy between diffusion models used to model simple two-choice decision-making and planning agents in complex problem solving.

  15. 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.

  16. A least squares principle unifying finite element, finite difference and nodal methods for diffusion theory

    International Nuclear Information System (INIS)

    Ackroyd, R.T.

    1987-01-01

    A least squares principle is described which uses a penalty function treatment of boundary and interface conditions. Appropriate choices of the trial functions and vectors employed in a dual representation of an approximate solution established complementary principles for the diffusion equation. A geometrical interpretation of the principles provides weighted residual methods for diffusion theory, thus establishing a unification of least squares, variational and weighted residual methods. The complementary principles are used with either a trial function for the flux or a trial vector for the current to establish for regular meshes a connection between finite element, finite difference and nodal methods, which can be exact if the mesh pitches are chosen appropriately. Whereas the coefficients in the usual nodal equations have to be determined iteratively, those derived via the complementary principles are given explicitly in terms of the data. For the further development of the connection between finite element, finite difference and nodal methods, some hybrid variational methods are described which employ both a trial function and a trial vector. (author)

  17. Two-dimensional multigroup finite element calculation of fast reactor in diffusion approximation

    International Nuclear Information System (INIS)

    Schmid, J.

    1986-06-01

    When a linear element of triangular shape is used the actual finite element calculation is relatively simple. Extensive programs for mesh generation were written for easy inputting the configuration of reactors. A number of other programs were written for plotting neutron flux fields in individual groups, the power distribution, spatial plotting of fields, etc. The operation of selected programs, data preparation and operating instructions are described and examples given of data and results. All programs are written in GIER ALGOL. The used method and the developed programs have demonstrated that they are a useful instrument for the calculation of criticality and the distribution of neutron flux and power of both fast and thermal reactors. (J.B.)

  18. A diffusion-theoretical method to calculate the neutron flux distribution in multisphere configurations

    International Nuclear Information System (INIS)

    Schuerrer, F.

    1980-01-01

    For characterizing heterogene configurations of pebble-bed reactors the fine structure of the flux distribution as well as the determination of the macroscopic neutronphysical quantities are of interest. When calculating system parameters of Wigner-Seitz-cells the usual codes for neutron spectra calculation always neglect the modulation of the neutron flux by the influence of neighbouring spheres. To judge the error arising from that procedure it is necessary to determinate the flux distribution in the surrounding of a spherical fuel element. In the present paper an approximation method to calculate the flux distribution in the two-sphere model is developed. This method is based on the exactly solvable problem of the flux determination of a point source of neutrons in an infinite medium, which contains a spherical perturbation zone eccentric to the point source. An iteration method allows by superposing secondary fields and alternately satisfying the conditions of continuity on the surface of each of the two fuel elements to advance to continually improving approximations. (orig.) 891 RW/orig. 892 CKA [de

  19. Iterative Two- and One-Dimensional Methods for Three-Dimensional Neutron Diffusion Calculations

    International Nuclear Information System (INIS)

    Lee, Hyun Chul; Lee, Deokjung; Downar, Thomas J.

    2005-01-01

    Two methods are proposed for solving the three-dimensional neutron diffusion equation by iterating between solutions of the two-dimensional (2-D) radial and one-dimensional (1-D) axial solutions. In the first method, the 2-D/1-D equations are coupled using a current correction factor (CCF) with the average fluxes of the lower and upper planes and the axial net currents at the plane interfaces. In the second method, an analytic expression for the axial net currents at the interface of the planes is used for planar coupling. A comparison of the new methods is made with two previously proposed methods, which use interface net currents and partial currents for planar coupling. A Fourier convergence analysis of the four methods was performed, and results indicate that the two new methods have at least three advantages over the previous methods. First, the new methods are unconditionally stable, whereas the net current method diverges for small axial mesh size. Second, the new methods provide better convergence performance than the other methods in the range of practical mesh sizes. Third, the spectral radii of the new methods asymptotically approach zero as the mesh size increases, while the spectral radius of the partial current method approaches a nonzero value as the mesh size increases. Of the two new methods proposed here, the analytic method provides a smaller spectral radius than the CCF method, but the CCF method has several advantages over the analytic method in practical applications

  20. Radiative transfer calculations of the diffuse ionized gas in disc galaxies with cosmic ray feedback

    Science.gov (United States)

    Vandenbroucke, Bert; Wood, Kenneth; Girichidis, Philipp; Hill, Alex S.; Peters, Thomas

    2018-05-01

    The large vertical scale heights of the diffuse ionized gas (DIG) in disc galaxies are challenging to model, as hydrodynamical models including only thermal feedback seem to be unable to support gas at these heights. In this paper, we use a three-dimensional Monte Carlo radiation transfer code to post-process disc simulations of the Simulating the Life-Cycle of Molecular Clouds project that include feedback by cosmic rays. We show that the more extended discs in simulations including cosmic ray feedback naturally lead to larger scale heights for the DIG which are more in line with observed scale heights. We also show that including a fiducial cosmic ray heating term in our model can help to increase the temperature as a function of disc scale height, but fails to reproduce observed DIG nitrogen and sulphur forbidden line intensities. We show that, to reproduce these line emissions, we require a heating mechanism that affects gas over a larger density range than is achieved by cosmic ray heating, which can be achieved by fine tuning the total luminosity of ionizing sources to get an appropriate ionizing spectrum as a function of scale height. This result sheds a new light on the relation between forbidden line emissions and temperature profiles for realistic DIG gas distributions.

  1. Practical Calculational Scheme Implementing the Wilsonian RG Results for Nuclear Effective Field Theory Including Pions

    International Nuclear Information System (INIS)

    Kubo, H.; Harada, K.; Sakaeda, T.; Yamamoto, Y.

    2013-01-01

    On the basis of the Wilsonian renormalization group (WRG) analysis of nuclear effective field theory (NEFT) including pions, we propose a practical calculational scheme in which the short-distance part of one-pion exchange (S-OPE) is removed and represented as contact terms. The long-distance part of one-pion exchange (L-OPE) is treated as perturbation. The use of dimensional regularization (DR) for diagrams consisting only of contact interactions considerably simplifies the calculation of scattering amplitude and the renormalization group equations. NLO results for nucleon-nucleon elastic scattering in the S-waves are obtained and compared with experiments. A brief comment on NNLO calculations is given. (author)

  2. Calculating the dielectric anisotropy of nematic liquid crystals: a reinvestigation of the Maier–Meier theory

    International Nuclear Information System (INIS)

    Ran, Zhang; Jun, He; Zeng-Hui, Peng; Li, Xuan

    2009-01-01

    This paper investigates the average dielectric permittivity (ε-bar ) in the Maier–Meier theory for calculating the dielectric anisotropy (Δε) of nematic liquid crystals. For the reason that ε-bar of nematics has the same expression as the dielectric permittivity of the isotropic state, the Onsager equation for isotropic dielectric was used to calculate it. The computed ε-bar shows reasonable agreement with the results of the numerical methods used in the literature. Molecular parameters, such as the polarizability and its anisotropy, the dipole moment and its angle with the molecular long axis, were taken from semi-empirical quantum chemistry (MOCPAC/AM1) modeling. The calculated values of Δε according to the Maier–Meier equation are in good agreement with the experimental results for the investigated compounds having different core structures and polar substituents. (condensed matter: structure, thermal and mechanical properties)

  3. 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.

  4. Hartree-Fock (HF) method and density functional theory calculations of Methanol to Gasoline (MTG) reaction

    International Nuclear Information System (INIS)

    Seddigi, Z.S.

    2004-01-01

    We found interesting results regarding some thermodynamical parameters (Delta H, Delta G and Delta S of the MTG Reaction and FTIR Spectra of methanol and dimethylether, using the Hartree-Fock method and Density Functional Theory (DFT) calculations at different computational levels. It is the aim of this paper to highlight these results. The GAUSSIAN 98 program was used to carry out the LCAO-MO-SCF calculations at the following levels: RHF/3-21g, RHF/6-31g and DFT/B3LYP/d95**. Calculations at the restricted Hartree-Fock levels (FHR/3-22 g and RHF/6-31g) were performed since they are expensive as other levels (DFT/B3LYP/d95**. In case of the HF method, working with larger basis set (6-31g) has improved the values slightly, which is as expected. We have noticed that performing calculations at higher levels (DFT/B3LY/D95**) than the Hartree-Fock method does not dramatically improve the situation. Indeed RHF is a reasonable approximation for many single gas phase molecular calculations. HF calculations at relatively small basis sets are adequate. The theoretical vibrational spectra of both methanol and dimethylether were compared with experimental results. (author)

  5. 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)

  6. Comment on ''Walker diffusion method for calculation of transport properties of composite materials''

    International Nuclear Information System (INIS)

    Kim, In Chan; Cule, Dinko; Torquato, Salvatore

    2000-01-01

    In a recent paper [C. DeW. Van Siclen, Phys. Rev. E 59, 2804 (1999)], a random-walk algorithm was proposed as the best method to calculate transport properties of composite materials. It was claimed that the method is applicable both to discrete and continuum systems. The limitations of the proposed algorithm are analyzed. We show that the algorithm does not capture the peculiarities of continuum systems (e.g., ''necks'' or ''choke points'') and we argue that it is the stochastic analog of the finite-difference method. (c) 2000 The American Physical Society

  7. Automation of nonlinear calculations in the theory of fusion reactor; Automatisation des calculs non lineaires dans la theorie des reacteurs a fusion

    Energy Technology Data Exchange (ETDEWEB)

    Braffort, P; Chaigne, M [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1958-07-01

    1) Introduction: The difficulties of the formulation of the equations of phenomena occurring during the operation of a fusion reactor are underlined. 2) The possibilities presented by analog computation of the solution of nonlinear differential equations are enumerated. The accuracy and limitations of this method are discussed. 3) The analog solution in the stationary problem of the measurement of the discharge confinement is given and comparison with experimental results. 4) The analog solution of the dynamic problem of the evolution of the discharge current in a simple case is given and it is compared with experimental data. 5) The analog solution of the motion of an isolated ion in the electromagnetic field is given. A spatial field simulator used for this problem (bidimensional problem) is described. 6) The analog solution of the preceding problem for a tridimensional case for particular geometrical configurations using simultaneously 2 field simulators is given. 7) A method of computation derived from Monte Carlo method for the study of dynamic of plasma is described. 8) Conclusion: the essential differences between the analog computation of fission reactors and fusion reactors are analysed. In particular the theory of control of a fusion reactor as described by SCHULTZ is discussed and the results of linearized formulations are compared with those of nonlinear simulation. (author)Fren. [French] 1) Introduction. On souligne les difficultes que presente la mise en equation des phenomenes mis en jeu lors du fonctionnement d'un reacteur a fusion. On selectionne un certain nombre d'equations generalement utilisees et on montre les impossibilites analytiques auxquelles on se heurte alors. 2) On rappelle les possibilites du calcul analogique pour la resolution des systemes differentiels non lineaires et on indique la precision de la methode ainsi que ses limitations. 3) On decrit esolution analogique du probleme statique de la mesure du confinement de la decharge

  8. Diffusion-kinetic theories for LET effects on the radiolysis of water

    International Nuclear Information System (INIS)

    Pimblott, S.M.; LaVerne, J.A.

    1994-01-01

    Diffusion-kinetic methods are used to investigate the effects of incident particle linear energy transfer (LET) on the radiolysis of water and aqueous solutions. Chemically realistic deterministic diffusion-kinetic calculations examining the scavenging capacity dependences of the scavenged yield of e aq - and of OH demonstrate that the scavenged yields are related to the underlying time-dependent kinetics in the absence of the scavenger by a simple Laplace transform relationship. This relationship is also shown to link the effect of an e eq - scavenger on the formation of H 2 with the time dependence of H 2 production in the absence of the scavenger. The simple Laplace relationship does not work well when applied to H 2 O 2 formation in high-LET particle tracks even though such a relationship is valid with low-LET particles. It is found that while the secondary reaction of H 2 O 2 with e aq - can be neglected in low-LET particle radiolysis, it is of considerable significance in the tracks produced by high-LET particles. The increased importance of this reaction with increasing LET is the major reason for the failure of the Laplace relationship for H 2 O 2 . 55 refs., 9 figs., 2 tabs

  9. 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.)

  10. 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

  11. Analytical synthetic methods of solution of neutron transport equation with diffusion theory approaches energy multigroup

    International Nuclear Information System (INIS)

    Moraes, Pedro Gabriel B.; Leite, Michel C.A.; Barros, Ricardo C.

    2013-01-01

    In this work we developed a software to model and generate results in tables and graphs of one-dimensional neutron transport problems in multi-group formulation of energy. The numerical method we use to solve the problem of neutron diffusion is analytic, thus eliminating the truncation errors that appear in classical numerical methods, e.g., the method of finite differences. This numerical analytical method increases the computational efficiency, since they are not refined spatial discretization necessary because for any spatial discretization grids used, the numerical result generated for the same point of the domain remains unchanged unless the rounding errors of computational finite arithmetic. We chose to develop a computational application in MatLab platform for numerical computation and program interface is simple and easy with knobs. We consider important to model this neutron transport problem with a fixed source in the context of shielding calculations of radiation that protects the biosphere, and could be sensitive to ionizing radiation

  12. COMPARISON OF GKS CALCULATED CRITICAL ION TEMPERATURE GRADIENTS AND ITG GROWTH RATES TO DIII-D MEASURED GRADIENTS AND DIFFUSIVITIES

    International Nuclear Information System (INIS)

    BAKER, DR; STAEBLER, GM; PETTY, CC; GREENFIELD, CM; LUCE, TC

    2003-01-01

    OAK-B135 The gyrokinetic equations predict that various drift type waves or modes can be unstable in a tokamak. For some of these modes, such as the ion temperature gradient (ITG) mode and the electron temperature gradient mode, there exists a critical gradient, above which the mode is unstable. Since the existence of unstable modes can cause increased transport, plasmas which are centrally heated tend to increase in temperature gradient until the modes become unstable. Under some conditions the increased transport can fix the gradient at the critical value. here they present a comparison between the measured ion temperature gradients and the critical gradient as calculated by a gyrokinetic linear stability (GKS) code. They also present the maximum linear growth rate as calculated by this code for comparison to experimentally derived transport coefficients. The results show that for low confinement mode (L-mode) discharges, the measured ion temperature gradient is significantly greater than the GKS calculated critical gradient over a large region of the plasma. This is the same region of the plasma where the ion thermal diffusivity is large. For high confinement mode (H-mode) discharges the ion temperature gradient is closer to the critical gradient, but often still greater than the critical gradient over some region. For the best H-mode discharges, the ion temperature is less than or equal to the critical gradient over the whole plasma. In general they find that the position in the plasma where the ion thermal diffusivity starts to increase rapidly is where the maximum linear growth rate is greater than the E x B shearing rate

  13. A multi-region boundary element method for multigroup neutron diffusion calculations

    International Nuclear Information System (INIS)

    Ozgener, H.A.; Ozgener, B.

    2001-01-01

    For the analysis of a two-dimensional nuclear system consisting of a number of homogeneous regions (termed cells), first the cell matrices which depend solely on the material composition and geometrical dimension of the cell (hence on the cell type) are constructed using a boundary element formulation based on the multigroup boundary integral equation. For a particular nuclear system, the cell matrices are utilized in the assembly of the global system matrix in block-banded form using the newly introduced concept of virtual side. For criticality calculations, the classical fission source iteration is employed and linear system solutions are by the block Gaussian-elimination algorithm. The numerical applications show the validity of the proposed formulation both through comparison with analytical solutions and assessment of benchmark problem results against alternative methods

  14. A set of integrated environmental transport and diffusion models for calculating hazardous releases

    International Nuclear Information System (INIS)

    Pepper, D.W.

    1996-01-01

    A set of numerical transport and dispersion models is incorporated within a graphical interface shell to predict hazardous material released into the environment. The visual shell (EnviroView) consists of an object-oriented knowledge base, which is used for inventory control, site mapping and orientation, and monitoring of materials. Graphical displays of detailed sites, building locations, floor plans, and three-dimensional views within a room are available to the user using a point and click interface. In the event of a release to the environment, the user can choose from a selection of analytical, finite element, finite volume, and boundary element methods, which calculate atmospheric transport, groundwater transport, and dispersion within a building interior. The program runs on 486 personal computers under WINDOWS

  15. Calculation of positron binding energies using the generalized any particle propagator theory

    International Nuclear Information System (INIS)

    Romero, Jonathan; Charry, Jorge A.; Flores-Moreno, Roberto; Varella, Márcio T. do N.; Reyes, Andrés

    2014-01-01

    We recently extended the electron propagator theory to any type of quantum species based in the framework of the Any-Particle Molecular Orbital (APMO) approach [J. Romero, E. Posada, R. Flores-Moreno, and A. Reyes, J. Chem. Phys. 137, 074105 (2012)]. The generalized any particle molecular orbital propagator theory (APMO/PT) was implemented in its quasiparticle second order version in the LOWDIN code and was applied to calculate nuclear quantum effects in electron binding energies and proton binding energies in molecular systems [M. Díaz-Tinoco, J. Romero, J. V. Ortiz, A. Reyes, and R. Flores-Moreno, J. Chem. Phys. 138, 194108 (2013)]. In this work, we present the derivation of third order quasiparticle APMO/PT methods and we apply them to calculate positron binding energies (PBEs) of atoms and molecules. We calculated the PBEs of anions and some diatomic molecules using the second order, third order, and renormalized third order quasiparticle APMO/PT approaches and compared our results with those previously calculated employing configuration interaction (CI), explicitly correlated and quantum Montecarlo methodologies. We found that renormalized APMO/PT methods can achieve accuracies of ∼0.35 eV for anionic systems, compared to Full-CI results, and provide a quantitative description of positron binding to anionic and highly polar species. Third order APMO/PT approaches display considerable potential to study positron binding to large molecules because of the fifth power scaling with respect to the number of basis sets. In this regard, we present additional PBE calculations of some small polar organic molecules, amino acids and DNA nucleobases. We complement our numerical assessment with formal and numerical analyses of the treatment of electron-positron correlation within the quasiparticle propagator approach

  16. Configurational forces in electronic structure calculations using Kohn-Sham density functional theory

    Science.gov (United States)

    Motamarri, Phani; Gavini, Vikram

    2018-04-01

    We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of a material point x . These configurational forces that result from the inner variations of the Kohn-Sham energy functional provide a unified framework to compute atomic forces as well as stress tensor for geometry optimization. Importantly, owing to the variational nature of the formulation, these configurational forces inherently account for the Pulay corrections. The formulation presented in this work treats both pseudopotential and all-electron calculations in a single framework, and employs a local variational real-space formulation of Kohn-Sham density functional theory (DFT) expressed in terms of the nonorthogonal wave functions that is amenable to reduced-order scaling techniques. We demonstrate the accuracy and performance of the proposed configurational force approach on benchmark all-electron and pseudopotential calculations conducted using higher-order finite-element discretization. To this end, we examine the rates of convergence of the finite-element discretization in the computed forces and stresses for various materials systems, and, further, verify the accuracy from finite differencing the energy. Wherever applicable, we also compare the forces and stresses with those obtained from Kohn-Sham DFT calculations employing plane-wave basis (pseudopotential calculations) and Gaussian basis (all-electron calculations). Finally, we verify the accuracy of the forces on large materials systems involving a metallic aluminum nanocluster containing 666 atoms and an alkane chain containing 902 atoms, where the Kohn-Sham electronic ground state is computed using a reduced-order scaling subspace projection technique [P. Motamarri and V. Gavini, Phys. Rev. B 90, 115127 (2014), 10.1103/PhysRevB.90.115127].

  17. Optical rotation calculated with time-dependent density functional theory: the OR45 benchmark.

    Science.gov (United States)

    Srebro, Monika; Govind, Niranjan; de Jong, Wibe A; Autschbach, Jochen

    2011-10-13

    Time-dependent density functional theory (TDDFT) computations are performed for 42 organic molecules and three transition metal complexes, with experimental molar optical rotations ranging from 2 to 2 × 10(4) deg cm(2) dmol(-1). The performances of the global hybrid functionals B3LYP, PBE0, and BHLYP, and of the range-separated functionals CAM-B3LYP and LC-PBE0 (the latter being fully long-range corrected), are investigated. The performance of different basis sets is studied. When compared to liquid-phase experimental data, the range-separated functionals do, on average, not perform better than B3LYP and PBE0. Median relative deviations between calculations and experiment range from 25 to 29%. A basis set recently proposed for optical rotation calculations (LPol-ds) on average does not give improved results compared to aug-cc-pVDZ in TDDFT calculations with B3LYP. Individual cases are discussed in some detail, among them norbornenone for which the LC-PBE0 functional produced an optical rotation that is close to available data from coupled-cluster calculations, but significantly smaller in magnitude than the liquid-phase experimental value. Range-separated functionals and BHLYP perform well for helicenes and helicene derivatives. Metal complexes pose a challenge to first-principles calculations of optical rotation.

  18. A generalization of the Livolant-Jeanpierre theory for resonance absorption calculation

    International Nuclear Information System (INIS)

    Reuss, P.

    1985-04-01

    Because of the large number of heavy nuclide resonances a detailed neutron flux calculation in the epithermal range cannot be made by standard nuclear reactor codes: it would need several tens of thousand of energy points. However, by using pre-calculated effective reaction rates only a few tens of groups are sufficient for accurate spectrum and reaction rate calculations, if a consistent formalism is used. Such a formalism was elaborated in the 1970s by M. Livolant and F. Jeanpierre (L.-J.) for the ''one resonant nuclide - one resonant zone'' problem, and was implemented in the APOLLO code. In practical cases there are several resonant nuclides and often resonant zones of different characteristics, e.g. a lattice constituted with different kinds of pins, a lattice with irregular ''water-holes'', a fuel element with temperature (therefore Doppler effect) gradients,... Since these problem cannot be correctly treated by APOLLO, a generalization of the formalism was derived. The basic principles were retained, and our aim was to construct an algorithm which would not require too expensive calculations. After a brief recall of the L.-J. theory, equations for the most general case are presented, some approximations for practical calculations proposed, and numerical tests on significant examples commented

  19. Quantum phase space theory for the calculation of v·j vector correlations

    International Nuclear Information System (INIS)

    Hall, G.E.

    1995-01-01

    The quantum state-counting phase space theory commonly used to describe barrierless dissociation is recast in a helicity basis to calculate photofragment v·j correlations. Counting pairs of fragment states with specific angular momentum projection numbers on the relative velocity provides a simple connection between angular momentum conservation and the v·j correlation, which is not so evident in the conventional basis for phase space state counts. The upper bound on the orbital angular momentum, l, imposed by the centrifugal barrier cannot be included simply in the helicity basis, where l is not a good quantum number. Two approaches for a quantum calculation of the v·j correlation are described to address this point. An application to the photodissociation of NCCN is consistent with recent classical phase space calculations of Cline and Klippenstein. The observed vector correlation exceeds the phase space theory prediction. The authors take this as evidence of incomplete mixing of the K states of the linear parent molecule at the transition state, corresponding to an evolution of the body-fixed projection number K into the total helicity of the fragment pair state. The average over a thermal distribution of parent angular momentum in the special case of a linear molecule does not significantly reduce the v·j correlation below that computed for total J = 0

  20. Density functional theory and evolution algorithm calculations of elastic properties of AlON

    Energy Technology Data Exchange (ETDEWEB)

    Batyrev, I. G.; Taylor, D. E.; Gazonas, G. A.; McCauley, J. W. [U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005 (United States)

    2014-01-14

    Different models for aluminum oxynitride (AlON) were calculated using density functional theory and optimized using an evolutionary algorithm. Evolutionary algorithm and density functional theory (DFT) calculations starting from several models of AlON with different Al or O vacancy locations and different positions for the N atoms relative to the vacancy were carried out. The results show that the constant anion model [McCauley et al., J. Eur. Ceram. Soc. 29(2), 223 (2009)] with a random distribution of N atoms not adjacent to the Al vacancy has the lowest energy configuration. The lowest energy structure is in a reasonable agreement with experimental X-ray diffraction spectra. The optimized structure of a 55 atom unit cell was used to construct 220 and 440 atom models for simulation cells using DFT with a Gaussian basis set. Cubic elastic constant predictions were found to approach the experimentally determined AlON single crystal elastic constants as the model size increased from 55 to 440 atoms. The pressure dependence of the elastic constants found from simulated stress-strain relations were in overall agreement with experimental measurements of polycrystalline and single crystal AlON. Calculated IR intensity and Raman spectra are compared with available experimental data.

  1. Theory calculation of combination of 'embryo' bubble growing-up visible bubble in bubble chamber

    International Nuclear Information System (INIS)

    Ye Zipiao; Sheng Xiangdong; Dai Changjiang

    2004-01-01

    By aid of island combination theory of 'embryo' bubble, it is resolved well the question which 'embryo' bubble grows up a visible bubble in the bubble chamber. Through theory calculation it is shown that radius of the big' embryo' bubble combinated not only relates with work matter such as surface tension coefficient, saturation vapour pressure and boiling point of liquid, but also does absorbing quantity of heat and the numbers of 'embryo' bubbles combination. It is explained reasonably that the radius of bubbles in bubble chamber is different for the same energies of neutrons and proton. The track of neutron in bubble chamber is long and thin, and the track of proton in bubble chamber is wide and short. It is also explained reasonably that the bubble radius of the incident particles with more charges which there are the same energies will be wider than that of the incident particles with less charges in the track. (author)

  2. FAST-PT: a novel algorithm to calculate convolution integrals in cosmological perturbation theory

    Energy Technology Data Exchange (ETDEWEB)

    McEwen, Joseph E.; Fang, Xiao; Hirata, Christopher M.; Blazek, Jonathan A., E-mail: mcewen.24@osu.edu, E-mail: fang.307@osu.edu, E-mail: hirata.10@osu.edu, E-mail: blazek@berkeley.edu [Center for Cosmology and AstroParticle Physics, Department of Physics, The Ohio State University, 191 W Woodruff Ave, Columbus OH 43210 (United States)

    2016-09-01

    We present a novel algorithm, FAST-PT, for performing convolution or mode-coupling integrals that appear in nonlinear cosmological perturbation theory. The algorithm uses several properties of gravitational structure formation—the locality of the dark matter equations and the scale invariance of the problem—as well as Fast Fourier Transforms to describe the input power spectrum as a superposition of power laws. This yields extremely fast performance, enabling mode-coupling integral computations fast enough to embed in Monte Carlo Markov Chain parameter estimation. We describe the algorithm and demonstrate its application to calculating nonlinear corrections to the matter power spectrum, including one-loop standard perturbation theory and the renormalization group approach. We also describe our public code (in Python) to implement this algorithm. The code, along with a user manual and example implementations, is available at https://github.com/JoeMcEwen/FAST-PT.

  3. 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...

  4. Diffusion of Innovation Theory and Xbox Live: Examining Minority Gamers' Responses and Rate of Adoption to Changes in Xbox Live

    Science.gov (United States)

    Gray, Kishonna L.

    2012-01-01

    This article examines the response of minority gamers as they adopt new innovations in Xbox Live. Using diffusion of innovation theory, specific attention is given to gamers' rate of adoption of the new Xbox Live environment, which was a recent update to the Xbox Live interface. By employing virtual ethnography, observations, and interviews reveal…

  5. 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…

  6. 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)

  7. An analytical method for calculating stresses and strains of ATF cladding based on thick walled theory

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Dong Hyun; Kim, Hak Sung [Hanyang University, Seoul (Korea, Republic of); Kim, Hyo Chan; Yang, Yong Sik; In, Wang kee [KAERI, Daejeon (Korea, Republic of)

    2016-05-15

    In this paper, an analytical method based on thick walled theory has been studied to calculate stress and strain of ATF cladding. In order to prescribe boundary conditions of the analytical method, two algorithms were employed which are called subroutine 'Cladf' and 'Couple' of FRACAS, respectively. To evaluate the developed method, equivalent model using finite element method was established and stress components of the method were compared with those of equivalent FE model. One of promising ATF concepts is the coated cladding, which take advantages such as high melting point, a high neutron economy, and low tritium permeation rate. To evaluate the mechanical behavior and performance of the coated cladding, we need to develop the specified model to simulate the ATF behaviors in the reactor. In particular, the model for simulation of stress and strain for the coated cladding should be developed because the previous model, which is 'FRACAS', is for one body model. The FRACAS module employs the analytical method based on thin walled theory. According to thin-walled theory, radial stress is defined as zero but this assumption is not suitable for ATF cladding because value of the radial stress is not negligible in the case of ATF cladding. Recently, a structural model for multi-layered ceramic cylinders based on thick-walled theory was developed. Also, FE-based numerical simulation such as BISON has been developed to evaluate fuel performance. An analytical method that calculates stress components of ATF cladding was developed in this study. Thick-walled theory was used to derive equations for calculating stress and strain. To solve for these equations, boundary and loading conditions were obtained by subroutine 'Cladf' and 'Couple' and applied to the analytical method. To evaluate the developed method, equivalent FE model was established and its results were compared to those of analytical model. Based on the

  8. An analytical transport theory method for calculating flux distribution in slab cells

    International Nuclear Information System (INIS)

    Abdel Krim, M.S.

    2001-01-01

    A transport theory method for calculating flux distributions in slab fuel cell is described. Two coupled integral equations for flux in fuel and moderator are obtained; assuming partial reflection at moderator external boundaries. Galerkin technique is used to solve these equations. Numerical results for average fluxes in fuel and moderator and the disadvantage factor are given. Comparison with exact numerical methods, that is for total reflection moderator outer boundaries, show that the Galerkin technique gives accurate results for the disadvantage factor and average fluxes. (orig.)

  9. Calculating the Jet Transport Coefficient q-hat in Lattice Gauge Theory

    International Nuclear Information System (INIS)

    Majumder, Abhijit

    2013-01-01

    The formalism of jet modification in the higher twist approach is modified to describe a hard parton propagating through a hot thermalized medium. The leading order contribution to the transverse momentum broadening of a high energy (near on-shell) quark in a thermal medium is calculated. This involves a factorization of the perturbative process of scattering of the quark from the non-perturbative transport coefficient. An operator product expansion of the non-perturbative operator product which represents q -hat is carried out and related via dispersion relations to the expectation of local operators. These local operators are then evaluated in quenched SU(2) lattice gauge theory

  10. Nonperturbative calculations in the framework of variational perturbation theory in QCD

    Science.gov (United States)

    Solovtsova, O. P.

    2017-07-01

    We discuss applications of the method based on the variational perturbation theory to perform calculations down to the lowest energy scale. The variational series is different from the conventional perturbative expansion and can be used to go beyond the weak-coupling regime. We apply this method to investigate the Borel representation of the light Adler function constructed from the τ data and to determine the residual condensates. It is shown that within the method suggested the optimal values of these lower dimension condensates are close to zero.

  11. Nonperturbative calculation of the shear viscosity in hot $\\phi^{4}$ theory in real time

    CERN Document Server

    Wang, E; Wang, Enke; Heinz, Ulrich

    1999-01-01

    Starting from the Kubo formula we calculate the shear viscosity in hot phi**4 theory nonperturbatively by resumming ladders with a real-time version of the Bethe-Salpeter equation at finite temperature. In the weak coupling limit, the generalized Fluctuation-Dissipation Theorem is shown to decouple the Bethe-Salpeter equations for the different real-time components of the 4-point function. The resulting scalar integral equation is identical with the one obtained by Jeon using diagrammatic ``cutting rules'' in the Imaginary Time Formalism.

  12. MatchingTools: A Python library for symbolic effective field theory calculations

    Science.gov (United States)

    Criado, Juan C.

    2018-06-01

    MatchingTools is a Python library for doing symbolic calculations in effective field theory. It provides the tools to construct general models by defining their field content and their interaction Lagrangian. Once a model is given, the heavy particles can be integrated out at the tree level to obtain an effective Lagrangian in which only the light particles appear. After integration, some of the terms of the resulting Lagrangian might not be independent. MatchingTools contains functions for transforming these terms to rewrite them in terms of any chosen set of operators.

  13. Lattice dynamics calculations based on density-functional perturbation theory in real space

    Science.gov (United States)

    Shang, Honghui; Carbogno, Christian; Rinke, Patrick; Scheffler, Matthias

    2017-06-01

    A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered orbitals as basis functions is demonstrated exemplarily for the all-electron Fritz Haber Institute ab initio molecular simulations (FHI-aims) package. The convergence of the calculations with respect to numerical parameters is carefully investigated and a systematic comparison with finite-difference approaches is performed both for finite (molecules) and extended (periodic) systems. Finally, the scaling tests and scalability tests on massively parallel computer systems demonstrate the computational efficiency.

  14. Theory of the diffusion coefficient of neutrons in a lattice containing cavities

    International Nuclear Information System (INIS)

    Benoist, P.

    1964-01-01

    In an previous publication, a simple and general formulation of the diffusion coefficient, which defines the mode of weighting of the mean free paths of the various media, in introducing the collision probabilities in each medium, was established. This expression is demonstrated again here through a more direct method, and the velocity is introduced; new terms are emphasised, the existence of which implies that the representation of the diffusion area as the mean square of the straight line distance from source to absorption is not correct in a lattice. However these terms are of small enough an order of magnitude to he treated as a correction. The general expression also shows the existence, for the radial coefficient, of the series of angular correlation terms, which is seen to converge very slowly for large channels. The term by term computation which was initiated in the first work was then interrupted and a global formulation, which emphasize a resemblance with the problem of the thermal utilisation factor, was adopted. An integral method, analogous to that use for the computation of this factor, gives the possibility to establish new and simple practical formulae, which require the use of a few basic functions only. These formulae are very accurate, as seen from the results of a variational method which was studied as a reference. Various correction effects are reviewed. Expressions which allow the exact treatment of fuel rod clusters are presented. The theory is confronted with various experimental results, and a new method of measuring the radial coefficient is proposed. (author) [fr

  15. Reassembling the Information Technology Innovation Process: An Actor Network Theory Method for Managing the Initiation, Production, and Diffusion of Innovations

    Science.gov (United States)

    Zendejas, Gerardo; Chiasson, Mike

    This paper will propose and explore a method to enhance focal actors' abilities to enroll and control the many social and technical components interacting during the initiation, production, and diffusion of innovations. The reassembling and stabilizing of such components is the challenging goal of the focal actors involved in these processes. To address this possibility, a healthcare project involving the initiation, production, and diffusion of an IT-based innovation will be influenced by the researcher, using concepts from actor network theory (ANT), within an action research methodology (ARM). The experiences using this method, and the nature of enrolment and translation during its use, will highlight if and how ANT can provide a problem-solving method to help assemble the social and technical actants involved in the diffusion of an innovation. Finally, the paper will discuss the challenges and benefits of implementing such methods to attain widespread diffusion.

  16. Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines

    International Nuclear Information System (INIS)

    Jia, Weile; Fu, Jiyun; Cao, Zongyan; Wang, Long; Chi, Xuebin; Gao, Weiguo; Wang, Lin-Wang

    2013-01-01

    Plane wave pseudopotential (PWP) density functional theory (DFT) calculation is the most widely used method for material simulations, but its absolute speed stagnated due to the inability to use large scale CPU based computers. By a drastic redesign of the algorithm, and moving all the major computation parts into GPU, we have reached a speed of 12 s per molecular dynamics (MD) step for a 512 atom system using 256 GPU cards. This is about 20 times faster than the CPU version of the code regardless of the number of CPU cores used. Our tests and analysis on different GPU platforms and configurations shed lights on the optimal GPU deployments for PWP-DFT calculations. An 1800 step MD simulation is used to study the liquid phase properties of GaInP

  17. Involving High School Students in Computational Physics University Research: Theory Calculations of Toluene Adsorbed on Graphene.

    Science.gov (United States)

    Ericsson, Jonas; Husmark, Teodor; Mathiesen, Christoffer; Sepahvand, Benjamin; Borck, Øyvind; Gunnarsson, Linda; Lydmark, Pär; Schröder, Elsebeth

    2016-01-01

    To increase public awareness of theoretical materials physics, a small group of high school students is invited to participate actively in a current research projects at Chalmers University of Technology. The Chalmers research group explores methods for filtrating hazardous and otherwise unwanted molecules from drinking water, for example by adsorption in active carbon filters. In this project, the students use graphene as an idealized model for active carbon, and estimate the energy of adsorption of the methylbenzene toluene on graphene with the help of the atomic-scale calculational method density functional theory. In this process the students develop an insight into applied quantum physics, a topic usually not taught at this educational level, and gain some experience with a couple of state-of-the-art calculational tools in materials research.

  18. 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.

  19. 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.)

  20. Four-component relativistic density functional theory calculations of NMR shielding tensors for paramagnetic systems.

    Science.gov (United States)

    Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth; Malkina, Olga L; Malkin, Vladimir G

    2013-12-27

    A four-component relativistic method for the calculation of NMR shielding constants of paramagnetic doublet systems has been developed and implemented in the ReSpect program package. The method uses a Kramer unrestricted noncollinear formulation of density functional theory (DFT), providing the best DFT framework for property calculations of open-shell species. The evaluation of paramagnetic nuclear magnetic resonance (pNMR) tensors reduces to the calculation of electronic g tensors, hyperfine coupling tensors, and NMR shielding tensors. For all properties, modern four-component formulations were adopted. The use of both restricted kinetically and magnetically balanced basis sets along with gauge-including atomic orbitals ensures rapid basis-set convergence. These approaches are exact in the framework of the Dirac-Coulomb Hamiltonian, thus providing useful reference data for more approximate methods. Benchmark calculations on Ru(III) complexes demonstrate good performance of the method in reproducing experimental data and also its applicability to chemically relevant medium-sized systems. Decomposition of the temperature-dependent part of the pNMR tensor into the traditional contact and pseudocontact terms is proposed.

  1. 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.)

  2. 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

  3. 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)

  4. 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.)

  5. Cluster expansion of the wavefunction. Calculation of electron correlations in ground and excited states by SAC and SAC CI theories

    International Nuclear Information System (INIS)

    Nakatsuji, H.

    1979-01-01

    The SAC and SAC CI theories are formulated for actual calculations of singlet ground states and their excited states of arbitrary spin multiplicity. Approximations are considered for the variational methods since time-consuming terms are involved. The results of test calculations for singlet states have shown, with much smaller numbers of variables (sizes of the matrices involved), excellent agreement with the full CI and close-to-full CI results. This shows the utility of the SAC theory for ground states and especially of the SAC CI theory for excited states, since the slow convergence of the CI theory is much more critical for excited states than for ground states. (Auth.)

  6. Theory of the propagation dynamics of spiral edges of diffusion flames in von Karman swirling flows

    Energy Technology Data Exchange (ETDEWEB)

    Urzay, Javier; Williams, Forman A. [Department of Mechanical and Aerospace Engineering, University of California San Diego, La Jolla, CA 92093-0411 (United States); Nayagam, Vedha [National Center for Space Exploration Research, NASA Glenn Research Center, Cleveland, OH 44135 (United States)

    2011-02-15

    This analysis addresses the propagation of spiral edge flames found in von Karman swirling flows induced in rotating porous-disk burners. In this configuration, a porous disk is spun at a constant angular velocity in an otherwise quiescent oxidizing atmosphere. Gaseous methane is injected through the disk pores and burns in a flat diffusion flame adjacent to the disk. Among other flame patterns experimentally found, a stable, rotating spiral flame is observed for sufficiently large rotation velocities and small fuel flow rates as a result of partial extinction of the underlying diffusion flame. The tip of the spiral can undergo a steady rotation for sufficiently large rotational velocities or small fuel flow rates, whereas a meandering tip in an epicycloidal trajectory is observed for smaller rotational velocities and larger fuel flow rates. A formulation of this problem is presented in the equidiffusional and thermodiffusive limits within the framework of one-step chemistry with large activation energies. Edge-flame propagation regimes are obtained by scaling analyses of the conservation equations and exemplified by numerical simulations of straight two-dimensional edge flames near a cold porous wall, for which lateral heat losses to the disk and large strains induce extinction of the trailing diffusion flame but are relatively unimportant in the front region, consistent with the existence of the cooling tail found in the experiments. The propagation dynamics of a steadily rotating spiral edge is studied in the large-core limit, for which the characteristic Markstein length is much smaller than the distance from the center at which the spiral tip is anchored. An asymptotic description of the edge tangential structure is obtained, spiral edge shapes are calculated, and an expression is found that relates the spiral rotational velocity to the rest of the parameters. A quasiestatic stability analysis of the edge shows that the edge curvature at extinction in the tip

  7. Interactions between Nanoparticles and Polymer Brushes: Molecular Dynamics Simulations and Self-consistent Field Theory Calculations

    Science.gov (United States)

    Cheng, Shengfeng; Wen, Chengyuan; Egorov, Sergei

    2015-03-01

    Molecular dynamics simulations and self-consistent field theory calculations are employed to study the interactions between a nanoparticle and a polymer brush at various densities of chains grafted to a plane. Simulations with both implicit and explicit solvent are performed. In either case the nanoparticle is loaded to the brush at a constant velocity. Then a series of simulations are performed to compute the force exerted on the nanoparticle that is fixed at various distances from the grafting plane. The potential of mean force is calculated and compared to the prediction based on a self-consistent field theory. Our simulations show that the explicit solvent leads to effects that are not captured in simulations with implicit solvent, indicating the importance of including explicit solvent in molecular simulations of such systems. Our results also demonstrate an interesting correlation between the force on the nanoparticle and the density profile of the brush. We gratefully acknowledge the support of NVIDIA Corporation with the donation of the Tesla K40 GPU used for this research.

  8. 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)

  9. 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

  10. Characterization of the thermalness of a fissile system with a two-group diffusion theory parameter

    International Nuclear Information System (INIS)

    Bredehoft, B.B.; Busch, R.D.

    1993-01-01

    In tabulating critical data, the hydrogen-to-fissile atom ratio (H/X) is commonly used to characterize the amount of moderation in a system. Though adequate in many cases, H/X does not account for the moderating contribution of other light nuclei contained in common uranium-moderator mixtures. This ratio also does not account for enrichment of the system, which affects the resonance absorption characteristics and, therefore, the moderating behavior of that system. To alleviate these problems, a two-energy-group diffusion theory analogy to the six-factor formula was applied to define a new parameter p/(η 2 · f 2 ), which describes the moderation characteristics or the 'thermalness' of a fissioning system and includes the effects of enrichment and the presence of moderators other than hydrogen. From an analysis of several low-enriched uranium systems with different moderators, it was found that the values of p/(η 2 · f 2 ) corresponding to minimum critical mass and volume tend to center in a narrower range than do the values of H/X for the same systems. Also, the thermalness parameter does not vary with the addition of a reflector and is applicable to systems with other than hydrogenous moderators. Based on these results, the thermalness parameter p/(η 2 · f 2 ) provides an effective means of characterizing moderated systems relative to optimum conditions

  11. Solution to the Diffusion equation for multi groups in X Y geometry using Linear Perturbation theory

    International Nuclear Information System (INIS)

    Mugica R, C.A.

    2004-01-01

    Diverse methods exist to solve numerically the neutron diffusion equation for several energy groups in stationary state among those that highlight those of finite elements. In this work the numerical solution of this equation is presented using Raviart-Thomas nodal methods type finite element, the RT0 and RT1, in combination with iterative techniques that allow to obtain the approached solution in a quick form. Nevertheless the above mentioned, the precision of a method is intimately bound to the dimension of the approach space by cell, 5 for the case RT0 and 12 for the RT1, and/or to the mesh refinement, that makes the order of the problem of own value to solve to grow considerably. By this way if it wants to know an acceptable approach to the value of the effective multiplication factor of the system when this it has experimented a small perturbation it was appeal to the Linear perturbation theory with which is possible to determine it starting from the neutron flow and of the effective multiplication factor of the not perturbed case. Results are presented for a reference problem in which a perturbation is introduced in an assemble that simulates changes in the control bar. (Author)

  12. Application of nonlinear nodal diffusion generalized perturbation theory to nuclear fuel reload optimization

    International Nuclear Information System (INIS)

    Maldonado, G.I.; Turinsky, P.J.

    1995-01-01

    The determination of the family of optimum core loading patterns for pressurized water reactors (PWRs) involves the assessment of the core attributes for thousands of candidate loading patterns. For this reason, the computational capability to efficiently and accurately evaluate a reactor core's eigenvalue and power distribution versus burnup using a nodal diffusion generalized perturbation theory (GPT) model is developed. The GPT model is derived from the forward nonlinear iterative nodal expansion method (NEM) to explicitly enable the preservation of the finite difference matrix structure. This key feature considerably simplifies the mathematical formulation of NEM GPT and results in reduced memory storage and CPU time requirements versus the traditional response-matrix approach to NEM. In addition, a treatment within NEM GPT can account for localized nonlinear feedbacks, such as that due to fission product buildup and thermal-hydraulic effects. When compared with a standard nonlinear iterative NEM forward flux solve with feedbacks, the NEM GPT model can execute between 8 and 12 times faster. These developments are implemented within the PWR in-core nuclear fuel management optimization code FORMOSA-P, combining the robustness of its adaptive simulated annealing stochastic optimization algorithm with an NEM GPT neutronics model that efficiently and accurately evaluates core attributes associated with objective functions and constraints of candidate loading patterns

  13. Using diffusion of innovations theory to guide diabetes management program development: an illustrative example.

    Science.gov (United States)

    De Civita, Mirella; Dasgupta, Kaberi

    2007-09-01

    Optimal management of type 2 diabetes requires achievement of optimal glucose, blood pressure and lipid targets through promotion of prudent diet, regular physical activity and adherence to necessary medication. This may require the development of new programs for the coordination of required multidisciplinary services. Diffusion of innovations theory offers a conceptual framework that may facilitate the implementation of such programs. To illustrate this, we have re-examined the implementation experiences previously reported by the developers of an actual diabetes management pilot program in Montreal, with an eye toward identifying potentially important process factors that could effectively increase adoption and sustainability. Physician participation in the program appeared to be influenced by perceived advantages of participation, compatibility of the program with own perspective and perceived barriers to participation. Organizational features that may have influenced participation included the extent of the program's integration within the existing health care system. A thorough consideration of process factors that impact system and team integration must equally include a focus on ensuring ongoing partnerships among the producers of the model, governments, nongovernmental organizations, private industry, user professionals and patients. This can only be achieved when a knowledge transfer action plan is developed to guide program development, implementation and sustainability.

  14. Theory of activated glassy relaxation, mobility gradients, surface diffusion, and vitrification in free standing thin films

    Energy Technology Data Exchange (ETDEWEB)

    Mirigian, Stephen, E-mail: kschweiz@illinois.edu, E-mail: smirigian@gmail.com; Schweizer, Kenneth S., E-mail: kschweiz@illinois.edu, E-mail: smirigian@gmail.com [Departments of Materials Science and Chemistry, University of Illinois, Urbana, Illinois 61801 (United States)

    2015-12-28

    We have constructed a quantitative, force level, statistical mechanical theory for how confinement in free standing thin films introduces a spatial mobility gradient of the alpha relaxation time as a function of temperature, film thickness, and location in the film. The crucial idea is that relaxation speeds up due to the reduction of both near-surface barriers associated with the loss of neighbors in the local cage and the spatial cutoff and dynamical softening near the vapor interface of the spatially longer range collective elasticity cost for large amplitude hopping. These two effects are fundamentally coupled. Quantitative predictions are made for how an apparent glass temperature depends on the film thickness and experimental probe technique, the emergence of a two-step decay and mobile layers in time domain measurements, signatures of confinement in frequency-domain dielectric loss experiments, the dependence of film-averaged relaxation times and dynamic fragility on temperature and film thickness, surface diffusion, and the relationship between kinetic experiments and pseudo-thermodynamic measurements such as ellipsometry.

  15. Theory of activated glassy relaxation, mobility gradients, surface diffusion, and vitrification in free standing thin films

    International Nuclear Information System (INIS)

    Mirigian, Stephen; Schweizer, Kenneth S.

    2015-01-01

    We have constructed a quantitative, force level, statistical mechanical theory for how confinement in free standing thin films introduces a spatial mobility gradient of the alpha relaxation time as a function of temperature, film thickness, and location in the film. The crucial idea is that relaxation speeds up due to the reduction of both near-surface barriers associated with the loss of neighbors in the local cage and the spatial cutoff and dynamical softening near the vapor interface of the spatially longer range collective elasticity cost for large amplitude hopping. These two effects are fundamentally coupled. Quantitative predictions are made for how an apparent glass temperature depends on the film thickness and experimental probe technique, the emergence of a two-step decay and mobile layers in time domain measurements, signatures of confinement in frequency-domain dielectric loss experiments, the dependence of film-averaged relaxation times and dynamic fragility on temperature and film thickness, surface diffusion, and the relationship between kinetic experiments and pseudo-thermodynamic measurements such as ellipsometry

  16. An introduction to the theory of diffusive shock acceleration of energetic particles in tenuous plasmas

    International Nuclear Information System (INIS)

    Drury, L.O'C.

    1983-01-01

    The central idea of diffusive shock acceleration is presented from microscopic and macroscopic viewpoints; applied to reactionless test particles in a steady plane shock the mechanism is shown to produce a power law spectrum in momentum with a slope which, to lowest order in the ratio of plasma to particle speed, depends only on the compression in the shock. The associated time scale is found (also by a macroscopic and a microscopic method) and the problems of spherical shocks, as exemplified by a point explosion and a stellar-wind terminator, are treated by singular perturbation theory. The effect of including the particle reaction is then studied. It is shown that if the scattering is due to resonant waves these can rapidly grow with unknown consequences. The possible steady modified shock structures are classified and generalised Rankine-Hugoniot conditions found. Modifications of the spectrum are discussed on the basis of an exact, if rather artificial, solution, a high-energy asymptotic expansion and a perturbation expansion due to Blandford. It is pointed out that no steady solution can exist for very strong shocks; the possible time dependence is briefly discussed. (author)

  17. Introduction to the theory of diffusive shock acceleration of energetic particles in tenuous plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Drury, L.O. (Max-Planck-Institut fuer Kernphysik, Heidelberg (Germany, F.R.))

    1983-08-01

    The central idea of diffusive shock acceleration is presented from microscopic and macroscopic viewpoints; applied to reactionless test particles in a steady plane shock the mechanism is shown to produce a power law spectrum in momentum with a slope which, to lowest order in the ratio of plasma to particle speed, depends only on the compression in the shock. The associated time scale is found (also by a macroscopic and a microscopic method) and the problems of spherical shocks, as exemplified by a point explosion and a stellar-wind terminator, are treated by singular perturbation theory. The effect of including the particle reaction is then studied. It is shown that if the scattering is due to resonant waves these can rapidly grow with unknown consequences. The possible steady modified shock structures are classified and generalized Rankine-Hugoniot conditions found. Modifications of the spectrum are discussed on the basis of an exact, if rather artificial, solution, a high-energy asymptotic expansion and a perturbation expansion due to Blandford. It is pointed out that no steady solution can exist for very strong shocks; the possible time dependence is briefly discussed.

  18. Introduction to the theory of diffusive shock acceleration of energetic particles in tenuous plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Drury, L.Oc.

    1983-08-01

    The central idea of diffusive shock acceleration is presented from microscopic and macroscopic viewpoints applied to reactionless test particles in a steady plane shock. The mechanism is shown to produce a power law spectrum in momentum with a slope which, to lowest order in the ratio of plasma to particle speed, depends only on the compression in the shock. The associated time scale is found (also by a macroscopic and a microscopic method) and the problems of spherical shocks, as exemplified by a point explosion and a stellar-wind terminator, are treated by singular perturbation theory. The effect of including the particle reaction is then studied. It is shown that if the scattering is due to resonant waves these can rapidly grow with unknown consequences. The possible steady modified shock structures are classified and generalized Rankine-Hugoniot conditions found. Modifications of the spectrum are discussed on the basis of an exact, if rather artificial, solution, a high-energy asymptotic expansion and a perturbation expansion due to Blandford. It is pointed out that no steady solution can exist for very strong shocks. The possible time dependence is briefly discussed. 75 references.

  19. Support vector machine classification of Major Depressive Disorder using diffusion-weighted neuroimaging and graph theory

    Directory of Open Access Journals (Sweden)

    Matthew D Sacchet

    2015-02-01

    Full Text Available Recently there has been considerable interest in understanding brain networks in Major Depressive Disorder (MDD. Neural pathways can be tracked in the living brain using diffusion weighted imaging (DWI; graph theory can then be used to study properties of the resulting fiber networks. To date, global abnormalities have not been reported in tractography-based graph metrics in MDD, so we used a machine learning approach based on ‘support vector machines’ to differentiate depressed from healthy individuals based on multiple brain network properties. We also assessed how important specific graph metrics were for this differentiation. Finally, we conducted a local graph analysis to identify abnormal connectivity at specific nodes of the network. We were able to classify depression using whole-brain graph metrics. Small-worldness was the most useful graph metric for classification. The right pars orbitalis, right inferior parietal cortex, and left rostral anterior cingulate all showed abnormal network connectivity in MDD. This is the first use of structural global graph metrics to classify depressed individuals. These findings highlight the importance of future research to understand network properties in depression across imaging modalities, improve classification results, and relate network alterations to psychiatric symptoms, medication, and co-morbidities.

  20. Support vector machine classification of major depressive disorder using diffusion-weighted neuroimaging and graph theory.

    Science.gov (United States)

    Sacchet, Matthew D; Prasad, Gautam; Foland-Ross, Lara C; Thompson, Paul M; Gotlib, Ian H

    2015-01-01

    Recently, there has been considerable interest in understanding brain networks in major depressive disorder (MDD). Neural pathways can be tracked in the living brain using diffusion-weighted imaging (DWI); graph theory can then be used to study properties of the resulting fiber networks. To date, global abnormalities have not been reported in tractography-based graph metrics in MDD, so we used a machine learning approach based on "support vector machines" to differentiate depressed from healthy individuals based on multiple brain network properties. We also assessed how important specific graph metrics were for this differentiation. Finally, we conducted a local graph analysis to identify abnormal connectivity at specific nodes of the network. We were able to classify depression using whole-brain graph metrics. Small-worldness was the most useful graph metric for classification. The right pars orbitalis, right inferior parietal cortex, and left rostral anterior cingulate all showed abnormal network connectivity in MDD. This is the first use of structural global graph metrics to classify depressed individuals. These findings highlight the importance of future research to understand network properties in depression across imaging modalities, improve classification results, and relate network alterations to psychiatric symptoms, medication, and comorbidities.

  1. Computer program for the sensitivity calculation of a CR-39 detector in a diffusion chamber for radon measurements

    Energy Technology Data Exchange (ETDEWEB)

    Nikezic, D., E-mail: nikezic@kg.ac.rs; Stajic, J. M. [Faculty of Science, University of Kragujevac, R. Domanovica 12, Kragujevac 34000 (Serbia); Yu, K. N. [Department of Physics and Materials Science, City University of Hong Kong, 83 Tat Chee Avenue (Hong Kong)

    2014-02-15

    Computer software for calculation of the sensitivity of a CR-39 detector closed in a diffusion chamber to radon is described in this work. The software consists of two programs, both written in the standard Fortran 90 programming language. The physical background and a numerical example are given. Presented software is intended for numerous researches in radon measurement community. Previously published computer programs TRACK-TEST.F90 and TRACK-VISION.F90 [D. Nikezic and K. N. Yu, Comput. Phys. Commun. 174, 160 (2006); D. Nikezic and K. N. Yu, Comput. Phys. Commun. 178, 591 (2008)] are used here as subroutines to calculate the track parameters and to determine whether the track is visible or not, based on the incident angle, impact energy, etching conditions, gray level, and visibility criterion. The results obtained by the software, using five different V functions, were compared with the experimental data found in the literature. Application of two functions in this software reproduced experimental data very well, while other three gave lower sensitivity than experiment.

  2. 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.

  3. Calculation of generalized Lorenz-Mie theory based on the localized beam models

    International Nuclear Information System (INIS)

    Jia, Xiaowei; Shen, Jianqi; Yu, Haitao

    2017-01-01

    It has been proved that localized approximation (LA) is the most efficient way to evaluate the beam shape coefficients (BSCs) in generalized Lorenz-Mie theory (GLMT). The numerical calculation of relevant physical quantities is a challenge for its practical applications due to the limit of computer resources. The study presents an improved algorithm of the GLMT calculation based on the localized beam models. The BSCs and the angular functions are calculated by multiplying them with pre-factors so as to keep their values in a reasonable range. The algorithm is primarily developed for the original localized approximation (OLA) and is further extended to the modified localized approximation (MLA). Numerical results show that the algorithm is efficient, reliable and robust. - Highlights: • In this work, we introduce the proper pre-factors to the Bessel functions, BSCs and the angular functions. With this improvement, all the quantities involved in the numerical calculation are scaled into a reasonable range of values so that the algorithm can be used for computing the physical quantities of the GLMT. • The algorithm is not only an improvement in numerical technique, it also implies that the set of basic functions involved in the electromagnetic scattering (and sonic scattering) can be reasonably chosen. • The algorithms of the GLMT computations introduced in previous references suggested that the order of the n and m sums is interchanged. In this work, the sum of azimuth modes is performed for each partial wave. This offers the possibility to speed up the computation, since the sum of partial waves can be optimized according to the illumination conditions and the sum of azimuth modes can be truncated by selecting a criterion discussed in . • Numerical results show that the algorithm is efficient, reliable and robust, even in very exotic cases. The algorithm presented in this paper is based on the original localized approximation and it can also be used for the

  4. A New Theory for Calculation of Some Biochemical Parameters Concentration in Human Serum

    International Nuclear Information System (INIS)

    Moustafa, K.A.; Amien, A.I.

    2009-01-01

    The serum volumes of the blood samples are varied from one patient to another according to the packed cell volume (PCV %), so if the patient sample has low PCV %, it will have high serum volume and vice versa. To calculate a certain clinical parameter such as glucose in the serum of patients using the conventional calculation, it will give the concentration in units per deci liter serum, while by calculating the concentration according to the ratio of serum volume to the total volume of the blood, it will give different results. Thus, the present study aimed to find a new theory used for calculation of some biochemical parameters concentration taking into consideration the ratio of plasma volume to the total blood volume. The present study was conducted on 122 subjects. These subjects were categorized into 4 groups. Group 1 (G1) comprised 40 healthy subjects as control group, group 2 (G2) comprised 30 low PCV % patients, group 3 (G3) comprised 30 subjects with relatively high PCV % and group 4 comprised 22 diabetic patients. Each group of the previous groups was further subdivided into group a (G a ) and group b (G b ). In the later group, the results were multiplied by the correction factor (V p /V b ), which is the ratio of plasma volume (V p ) to the blood volume (V b ) TSH hormone, glucose, cholesterol, triglycerides, urea, creatinine, uric acid, alanine aminotransferase (ALT), aspartate transaminase (AST) and alkaline phosphatase (ALP) were estimated and the results were multiplied by the correction factor (V p /V b ) to get the results after correction. Compared the results before and after correction, there was a very highly significant (ρ p /V b ), thus we recommended that biochemical parameters results must be calculated as indicated in the present study to obtain actual results which might be useful in the correct diagnosis, monitoring and follow up of the different diseases

  5. Calculating corrections in F-theory from refined BPS invariants and backreacted geometries

    Energy Technology Data Exchange (ETDEWEB)

    Poretschkin, Maximilian

    2015-07-01

    This thesis presents various corrections to F-theory compactifications which rely on the computation of refined Bogomol'nyi-Prasad-Sommerfield (BPS) invariants and the analysis of backreacted geometries. Detailed information about rigid supersymmetric theories in five dimensions is contained in an index counting refined BPS invariants. These BPS states fall into representations of SU(2){sub L} x SU(2){sub R}, the little group in five dimensions, which has an induced action on the cohomology of the moduli space of stable pairs. In the first part of this thesis, we present the computation of refined BPS state multiplicities associated to M-theory compactifications on local Calabi-Yau manifolds whose base is given by a del Pezzo or half K3 surface. For geometries with a toric realization we use an algorithm which is based on the Weierstrass normal form of the mirror geometry. In addition we use the refined holomorphic anomaly equation and the gap condition at the conifold locus in the moduli space in order to perform the direct integration and to fix the holomorphic ambiguity. In a second approach, we use the refined Goettsche formula and the refined modular anomaly equation that govern the (refined) genus expansion of the free energy of the half K3 surface. By this procedure, we compute the refined BPS invariants of the half K3 from which the results of the remaining del Pezzo surfaces are obtained by flop transitions and blow-downs. These calculations also make use of the high symmetry of the del Pezzo surfaces whose homology lattice contains the root lattice of exceptional Lie algebras. In cases where both approaches are applicable, we successfully check the compatibility of these two methods. In the second part of this thesis, we apply the results obtained from the calculation of the refined invariants of the del Pezzo respectively the half K3 surfaces to count non-perturbative objects in F-theory. The first application is given by BPS states of the E

  6. Effective diffusion coefficient of radon in concrete, theory and method for field measurements

    International Nuclear Information System (INIS)

    Culot, M.V.J.; Olson, H.G.; Schiager, K.J.

    1976-01-01

    A linear diffusion model serves as the basis for determination of an effective radon diffusion coefficient in concrete. The coefficient was needed to later allow quantitative prediction of radon accumulation within and behind concrete walls after application of an impervious radon barrier. A resolution of certain discrepancies noted in the literature in the use of an effective diffusion coefficient to model diffusion of a radioactive gas through a porous medium is suggested. An outline of factors expected to affect the concrete physical structure and the effective diffusion coefficient of radon through it is also presented. Finally, a field method for evaluating effective radon diffusion coefficients in concrete is proposed and results of measurements performed on a concrete foundation wall are compared with similar published values of gas diffusion coefficients in concrete. (author)

  7. Calculations with the quasirelativistic local-spin-density-functional theory for high-Z atoms

    International Nuclear Information System (INIS)

    Guo, Y.; Whitehead, M.A.

    1988-01-01

    The generalized-exchange local-spin-density-functional theory (LSD-GX) with relativistic corrections of the mass velocity and Darwin terms has been used to calculate statistical total energies for the neutral atoms, the positive ions, and the negative ions for high-Z elements. The effect of the correlation and relaxation correction on the statistical total energy is discussed. Comparing the calculated results for the ionization potentials and electron affinities for the atoms (atomic number Z from 37 to 56 and 72 to 80) with experiment, shows that for the atoms rubidium to barium both the LSD-GX and the quasirelativistic LSD-GX, with self-interaction correction, Gopinathan, Whitehead, and Bogdanovic's Fermi-hole parameters [Phys. Rev. A 14, 1 (1976)], and Vosko, Wilk, and Nusair's correlation correction [Can. J. Phys. 58, 1200 (1980)], are very good methods for calculating ionization potentials and electron affinities. For the atoms hafnium to mercury the relativistic effect has to be considered

  8. Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements.

    Science.gov (United States)

    Weck, Philippe F; Kim, Eunja; Wang, Yifeng; Kruichak, Jessica N; Mills, Melissa M; Matteo, Edward N; Pellenq, Roland J-M

    2017-08-01

    Molecular structures of kerogen control hydrocarbon production in unconventional reservoirs. Significant progress has been made in developing model representations of various kerogen structures. These models have been widely used for the prediction of gas adsorption and migration in shale matrix. However, using density functional perturbation theory (DFPT) calculations and vibrational spectroscopic measurements, we here show that a large gap may still remain between the existing model representations and actual kerogen structures, therefore calling for new model development. Using DFPT, we calculated Fourier transform infrared (FTIR) spectra for six most widely used kerogen structure models. The computed spectra were then systematically compared to the FTIR absorption spectra collected for kerogen samples isolated from Mancos, Woodford and Marcellus formations representing a wide range of kerogen origin and maturation conditions. Limited agreement between the model predictions and the measurements highlights that the existing kerogen models may still miss some key features in structural representation. A combination of DFPT calculations with spectroscopic measurements may provide a useful diagnostic tool for assessing the adequacy of a proposed structural model as well as for future model development. This approach may eventually help develop comprehensive infrared (IR)-fingerprints for tracing kerogen evolution.

  9. Introducing DInaMo: A Package for Calculating Protein Circular Dichroism Using Classical Electromagnetic Theory

    Directory of Open Access Journals (Sweden)

    Igor V. Uporov

    2015-09-01

    Full Text Available The dipole interaction model is a classical electromagnetic theory for calculating circular dichroism (CD resulting from the π-π* transitions of amides. The theoretical model, pioneered by J. Applequist, is assembled into a package, DInaMo, written in Fortran allowing for treatment of proteins. DInaMo reads Protein Data Bank formatted files of structures generated by molecular mechanics or reconstructed secondary structures. Crystal structures cannot be used directly with DInaMo; they either need to be rebuilt with idealized bond angles and lengths, or they need to be energy minimized to adjust bond lengths and bond angles because it is common for crystal structure geometries to have slightly short bond lengths, and DInaMo is sensitive to this. DInaMo reduces all the amide chromophores to points with anisotropic polarizability and all nonchromophoric aliphatic atoms including hydrogens to points with isotropic polarizability; all other atoms are ignored. By determining the interactions among the chromophoric and nonchromophoric parts of the molecule using empirically derived polarizabilities, the rotational and dipole strengths are determined leading to the calculation of CD. Furthermore, ignoring hydrogens bound to methyl groups is initially explored and proves to be a good approximation. Theoretical calculations on 24 proteins agree with experiment showing bands with similar morphology and maxima.

  10. Coupling between the differential and perturbation theory methods for calculating sensitivity coefficients in nuclear transmutation problems

    International Nuclear Information System (INIS)

    Rossi, Lubianka Ferrari Russo

    2014-01-01

    The main target of this study is to introduce a new method for calculating the coefficients of sensibility through the union of differential method and generalized perturbation theory, which are the two methods generally used in reactor physics to obtain such variables. These two methods, separated, have some issues turning the sensibility coefficients calculation slower or computationally exhaustive. However, putting them together, it is possible to repair these issues and build a new equation for the coefficient of sensibility. The method introduced in this study was applied in a PWR reactor, where it was performed the sensibility analysis for the production and 239 Pu conversion rate during 120 days (1 cycle) of burnup. The computational code used for both burnup and sensibility analysis, the CINEW, was developed in this study and all the results were compared with codes widely used in reactor physics, such as CINDER and SERPENT. The new mathematical method for calculating the sensibility coefficients and the code CINEW provide good numerical agility and also good efficiency and security, once the new method, when compared with traditional ones, provide satisfactory results, even when the other methods use different mathematical approaches. The burnup analysis, performed using the code CINEW, was compared with the code CINDER, showing an acceptable variation, though CINDER presents some computational issues due to the period it was built. The originality of this study is the application of such method in problems involving temporal dependence and, not least, the elaboration of the first national code for burnup and sensitivity analysis. (author)

  11. Sr_2SmNbO_6 perovskite: Synthesis, characterization and density functional theory calculations

    International Nuclear Information System (INIS)

    Dutta, Alo; Mukhopadhyay, P.K.; Sinha, T.P.; Shannigrahi, Santiranjan; Himanshu, A.K.; Sen, Pintu; Bandyopadhyay, S.K.

    2016-01-01

    The density functional theory (DFT) under the generalized gradient approximation (GGA) has been used to investigate the electronic structure of double perovskite oxide Sr_2SmNbO_6 synthesized by the solid-state reaction technique. The Rietveld refinement of the X-ray diffraction pattern of the sample shows the monoclinic P2_1/n phase at room temperature. The X-ray photoemission spectrum (XPS) of the material is collected in the energy window of 0–1200 eV. The chemical shift of the constituent elements calculated from the core level XPS spectra is used to analyze the covalency between the O anion and Sm/Nb cations. The valence band (VB) XPS spectrum is compared with the calculated VB spectrum using partial density of states in a standard way. The Raman spectrum is employed to investigate the phonon modes of the material in the monoclinic phase. Lorentzian lines are used to fit the experimental Raman spectrum, which present 24 phonon modes corresponding to the stretching and banding of NbO_6/SmO_6 octahedra and translational motion of Sr along the Sr−O bond. The discrepancy between the measured and calculated band gap values has been removed by applying modified Becke-Johnson (mBJ) potential in the DFT calculations. The experimental optical band gap obtained from the UV–visible reflectance spectrum is found to be 3.42 eV, which is well matched with the DFT calculated value of 3.2 eV, and suggests the semiconducting nature of the material. The real (ε′) and imaginary (ε″) parts of the optical dielectric constant as a function of energy along the x-, y- and z-polarization directions using mBJ potential are calculated. The collective vibrational modes of the atoms, the Born effective charge of the ions and their effect on the static dielectric constant of the material are studied using DFT. The calculated value of static dielectric constant for SSN is found to be 41.3. - Highlights: • Electronic structure and dynamical properties of Sr_2SmNbO_6 (SSN

  12. 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

  13. A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane

    DEFF Research Database (Denmark)

    Paidarová, Ivana; Sauer, Stephan P. A.

    2012-01-01

    We have compared the performance of density functional theory (DFT) using five different exchange-correlation functionals with four coupled cluster theory based wave function methods in the calculation of geometrical derivatives of the polarizability tensor of methane. The polarizability gradient...

  14. One-loop calculations in quantum field theory: From Feynman diagrams to unitarity cuts

    International Nuclear Information System (INIS)

    Ellis, R. Keith; Kunszt, Zoltan; Melnikov, Kirill; Zanderighi, Giulia

    2012-01-01

    The success of the experimental program at the Tevatron re-inforced the idea that precision physics at hadron colliders is desirable and, indeed, possible. The Tevatron data strongly suggests that one-loop computations in QCD describe hard scattering well. Extrapolating this observation to the LHC, we conclude that knowledge of many short-distance processes at next-to-leading order may be required to describe the physics of hard scattering. While the field of one-loop computations is quite mature, parton multiplicities in hard LHC events are so high that traditional computational techniques become inefficient. Recently, new approaches based on unitarity have been developed for calculating one-loop scattering amplitudes in quantum field theory. These methods are especially suitable for the description of multi-particle processes in QCD and are amenable to numerical implementations. We present a systematic pedagogical description of both conceptual and technical aspects of the new methods.

  15. Atom probe tomography simulations and density functional theory calculations of bonding energies in Cu3Au

    KAUST Repository

    Boll, Torben

    2012-10-01

    In this article the Cu-Au binding energy in Cu3Au is determined by comparing experimental atom probe tomography (APT) results to simulations. The resulting bonding energy is supported by density functional theory calculations. The APT simulations are based on the Müller-Schottky equation, which is modified to include different atomic neighborhoods and their characteristic bonds. The local environment is considered up to the fifth next nearest neighbors. To compare the experimental with simulated APT data, the AtomVicinity algorithm, which provides statistical information about the positions of the neighboring atoms, is applied. The quality of this information is influenced by the field evaporation behavior of the different species, which is connected to the bonding energies. © Microscopy Society of America 2012.

  16. Optimal catalyst curves: Connecting density functional theory calculations with industrial reactor design and catalyst selection

    DEFF Research Database (Denmark)

    Jacobsen, C.J.H.; Dahl, Søren; Boisen, A.

    2002-01-01

    For ammonia synthesis catalysts a volcano-type relationship has been found experimentally. We demonstrate that by combining density functional theory calculations with a microkinetic model the position of the maximum of the volcano curve is sensitive to the reaction conditions. The catalytic...... ammonia synthesis activity, to a first approximation, is a function only of the binding energy of nitrogen to the catalyst. Therefore, it is possible to evaluate which nitrogen binding energy is optimal under given reaction conditions. This leads to the concept of optimal catalyst curves, which illustrate...... the nitrogen binding energies of the optimal catalysts at different temperatures, pressures, and synthesis gas compositions. Using this concept together with the ability to prepare catalysts with desired binding energies it is possible to optimize the ammonia process. In this way a link between first...

  17. One-loop calculations in quantum field theory: from Feynman diagrams to unitarity cuts

    Energy Technology Data Exchange (ETDEWEB)

    Ellis, R. Keith [Fermi National Accelerator Laboratory (FNAL), Batavia, IL (United States); Kunszt, Zoltan [Institute for Theoretical Physics (Switzerland); Melnikov, Kirill [Johns Hopkins Univ., Baltimore, MD (United States); Zanderighi, Giulia [Rudolf Peierls Centre for Theoretical Physics (United Kingdom)

    2012-09-01

    The success of the experimental program at the Tevatron re-inforced the idea that precision physics at hadron colliders is desirable and, indeed, possible. The Tevatron data strongly suggests that one-loop computations in QCD describe hard scattering well. Extrapolating this observation to the LHC, we conclude that knowledge of many short-distance processes at next-to-leading order may be required to describe the physics of hard scattering. While the field of one-loop computations is quite mature, parton multiplicities in hard LHC events are so high that traditional computational techniques become inefficient. Recently new approaches based on unitarity have been developed for calculating one-loop scattering amplitudes in quantum field theory. These methods are especially suitable for the description of multi-particle processes in QCD and are amenable to numerical implementations. We present a systematic pedagogical description of both conceptual and technical aspects of the new methods.

  18. Identifying Tm-C82 isomers with density functional theory calculations

    International Nuclear Information System (INIS)

    Zheng Limin; He Hongqing; Yang Minghui; Zeng Qun; Yang Mingli

    2010-01-01

    Density functional theory calculations have been performed to study the geometrical and electronic properties of endohedral metallofullerene Tm-C 82 isomers. Three energetically favorable isomers (with C s , C 2 and C 2v symmetry, respectively) are identified which are consistent with the nuclear magnetic resonance (NMR) observations. The simulated ultraviolet photoelectron spectra (UPS) based on the three structures agree well with the measurements. Particularly, the parent cage of the experimentally observed Tm-C 82 isomer with C s symmetry is newly assigned, which matches the experiments better than early assignments. In addition, strong interaction between an endohedral Tm atom and the C 82 cage is discussed and is thought to be responsible for the dramatic change in the relative stability of C 82 isomers when Tm is encapsulated.

  19. Accurate Calculations of Rotationally Inelastic Scattering Cross Sections Using Mixed Quantum/Classical Theory.

    Science.gov (United States)

    Semenov, Alexander; Babikov, Dmitri

    2014-01-16

    For computational treatment of rotationally inelastic scattering of molecules, we propose to use the mixed quantum/classical theory, MQCT. The old idea of treating translational motion classically, while quantum mechanics is used for rotational degrees of freedom, is developed to the new level and is applied to Na + N2 collisions in a broad range of energies. Comparison with full-quantum calculations shows that MQCT accurately reproduces all, even minor, features of energy dependence of cross sections, except scattering resonances at very low energies. The remarkable success of MQCT opens up wide opportunities for computational predictions of inelastic scattering cross sections at higher temperatures and/or for polyatomic molecules and heavier quenchers, which is computationally close to impossible within the full-quantum framework.

  20. Density of states calculations and multiple-scattering theory for photons

    International Nuclear Information System (INIS)

    Moroz, A.

    1994-05-01

    The density of states for a finite or an infinite cluster of scatterers in the case of both, electrons and photons, can be represented in a general form as the sum over all Krein-Friedel contributions of individual scatterers and a contribution due to the presence of multiple scatterers. The latter is given by the sum over all periodic orbits between different scatterers. General three dimensional multiple-scattering theory for electromagnetic waves in the presence of scatterers of arbitrary shape is presented. Vector structure constants are calculated and general rules for obtaining them from known scalar structure constants are given. The KKR equations for photons are explicitly written down. (author). 22 refs., 2 figs

  1. Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Zuniga-Gutierrez, Bernardo, E-mail: bzuniga.51@gmail.com [Departamento de Ciencias Computacionales, Universidad de Guadalajara, Blvd. Marcelino García Barragán 1421, C.P. 44430 Guadalajara, Jalisco (Mexico); Camacho-Gonzalez, Monica [Universidad Tecnológica de Tecámac, División A2, Procesos Industriales, Carretera Federal México Pachuca Km 37.5, Col. Sierra Hermosa, C.P. 55740 Tecámac, Estado de México (Mexico); Bendana-Castillo, Alfonso [Universidad Tecnológica de Tecámac, División A3, Tecnologías de la Información y Comunicaciones, Carretera Federal México Pachuca Km 37.5, Col. Sierra Hermosa, C.P. 55740 Tecámac, Estado de México (Mexico); Simon-Bastida, Patricia [Universidad Tecnlógica de Tulancingo, División Electromecánica, Camino a Ahuehuetitla No. 301, Col. Las Presas, C.P. 43642 Tulancingo, Hidalgo (Mexico); Calaminici, Patrizia; Köster, Andreas M. [Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740, México D.F. 07000 (Mexico)

    2015-09-14

    The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H{sup 12}C–{sup 12}CH–DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.

  2. Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory

    International Nuclear Information System (INIS)

    Zuniga-Gutierrez, Bernardo; Camacho-Gonzalez, Monica; Bendana-Castillo, Alfonso; Simon-Bastida, Patricia; Calaminici, Patrizia; Köster, Andreas M.

    2015-01-01

    The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H 12 C– 12 CH–DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated

  3. Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory.

    Science.gov (United States)

    Zuniga-Gutierrez, Bernardo; Camacho-Gonzalez, Monica; Bendana-Castillo, Alfonso; Simon-Bastida, Patricia; Calaminici, Patrizia; Köster, Andreas M

    2015-09-14

    The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H(12)C-(12)CH-DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.

  4. Density Functional Theory Calculations of Activation Energies for Carrier Capture by Defects in Semiconductors

    Science.gov (United States)

    Modine, N. A.; Wright, A. F.; Lee, S. R.

    The rate of defect-induced carrier recombination is determined by both defect levels and carrier capture cross-sections. Density functional theory (DFT) has been widely and successfully used to predict defect levels, but only recently has work begun to focus on using DFT to determine carrier capture cross-sections. Lang and Henry developed the theory of carrier-capture by multiphonon emission in the 1970s and showed that carrier-capture cross-sections differ between defects primarily due to differences in their carrier capture activation energies. We present an approach to using DFT to calculate carrier capture activation energies that does not depend on an assumed configuration coordinate and that fully accounts for anharmonic effects, which can substantially modify carrier activation energies. We demonstrate our approach for intrinisic defects in GaAs and GaN and discuss how our results depend on the choice of exchange-correlation functional and the treatment of spin polarization. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000.

  5. Differential regularization and renormalization: a new method of calculation in quantum field theory

    International Nuclear Information System (INIS)

    Freedman, D.Z.; Johnson, K.; Latorre, J.I.

    1992-01-01

    Most primitively divergent Feynman diagrams are well defined in x-space but too singular at short distances for transformation to p-space. A new method of regularization is developed in which singular functions are written as derivatives of less singular functions which contain a logarithmic mass scale. The Fourier transform is then defined by formal integration by parts. The procedure is extended to graphs with divergent subgraphs. No explicit cutoff or counterterms are required, and the method automatically delivers renormalized amplitudes which satisfy Callan-Symanzik equations. These features are thoroughly explored in massless φ 4 theory through 3-loop order, and the method yields explicit functional forms for all amplitudes with less difficulty than conventional methods which use dimensional regularization in p-space. The procedure also appears to be compatible with gauge invariance and the chiral structure of the standard model. This aspect is tested in extensive 1-loop calculations which include the Ward identity in quantum electrodynamics, the chiral anomaly, and the background field algorithm in non-abelian gauge theories. (orig.)

  6. Theory and calculation of water distribution in bentonite in a thermal field

    International Nuclear Information System (INIS)

    Carnahan, C.L.

    1988-09-01

    Highly compacted bentonite is under consideration for use as a buffer material in geological repositories for high-level radioactive wastes. To assess the suitability of bentonite for this use, it is necessary to be able to predict the rate and spatial extent of water uptake and water distribution in highly compacted bentonite in the presence of thermal gradients. The ''Buffer Mass Test'' (BMT) was conducted by workers in Sweden as part of the Stripa Project. The BMT measured uptake and spatial distributions of water infiltrating annuli of compacted MX-80 sodium bentonite heated from within and surrounded by granite rock; the measurements provided a body of data very valuable for comparison to results of theoretical calculations. Results of experiments on adsorption of water by highly compacted MX-80 bentonite have been reported by workers in Switzerland. The experiments included measurements of heats of immersion and adsorption-desorption isotherms. These measurements provide the basis for prediction of water vapor pressures in equilibrium with bentonite having specified adsorbed water contents at various temperatures. The present work offers a phenomenological description of the processes influencing movement of water in compacted bentonite in the presence of a variable thermal field. The theory is applied to the bentonite buffer-water system in an assumed steady state of heat and mass transport, using critical data derived from the experimental work done in Switzerland. Results of the theory are compared to distributions of absorbed water in buffers observed in the Swedish BMT experiments. 9 refs., 2 figs

  7. Filling- and interaction-driven Mott transition. Quantum cluster calculations within self-energy-functional theory

    International Nuclear Information System (INIS)

    Balzer, Matthias

    2008-01-01

    The central goal of this thesis is the examination of strongly correlated electron systems on the basis of the two-dimensional Hubbard model. We analyze how the properties of the Mott insulator change upon doping and with interaction strength. The numerical evaluation is done using quantum cluster approximations, which allow for a thermodynamically consistent description of the ground state properties. The framework of self-energy-functional theory offers great flexibility for the construction of cluster approximations. A detailed analysis sheds light on the quality and the convergence properties of different cluster approximations within the self-energy-functional theory. We use the one-dimensional Hubbard model for these examinations and compare our results with the exact solution. In two dimensions the ground state of the particle-hole symmetric model at half-filling is an antiferromagnetic insulator, independent of the interaction strength. The inclusion of short-range spatial correlations by our cluster approach leads to a considerable improvement of the antiferromagnetic order parameter as compared to dynamical mean-field theory. In the paramagnetic phase we furthermore observe a metal-insulator transition as a function of the interaction strength, which qualitatively differs from the pure mean-field scenario. Starting from the antiferromagnetic Mott insulator a filling-controlled metal-insulator transition in a paramagnetic metallic phase can be observed. Depending on the cluster approximation used an antiferromagnetic metallic phase may occur at first. In addition to long-range antiferromagnetic order, we also considered superconductivity in our calculations. The superconducting order parameter as a function of doping is in good agreement with other numerical methods, as well as with experimental results. (orig.)

  8. Diffusion of Supercritical Fluids through Single-Layer Nanoporous Solids: Theory and Molecular Simulations.

    Science.gov (United States)

    Oulebsir, Fouad; Vermorel, Romain; Galliero, Guillaume

    2018-01-16

    With the advent of graphene material, membranes based on single-layer nanoporous solids appear as promising devices for fluid separation, be it liquid or gaseous mixtures. The design of such architectured porous materials would greatly benefit from accurate models that can predict their transport and separation properties. More specifically, there is no universal understanding of how parameters such as temperature, fluid loading conditions, or the ratio of the pore size to the fluid molecular diameter influence the permeation process. In this study, we address the problem of pure supercritical fluids diffusing through simplified models of single-layer porous materials. Basically, we investigate a toy model that consists of a single-layer lattice of Lennard-Jones interaction sites with a slit gap of controllable width. We performed extensive equilibrium and biased molecular dynamics simulations to document the physical mechanisms involved at the molecular scale. We propose a general constitutive equation for the diffusional transport coefficient derived from classical statistical mechanics and kinetic theory, which can be further simplified in the ideal gas limit. This transport coefficient relates the molecular flux to the fluid density jump across the single-layer membrane. It is found to be proportional to the accessible surface porosity of the single-layer porous solid and to a thermodynamic factor accounting for the inhomogeneity of the fluid close to the pore entrance. Both quantities directly depend on the potential of mean force that results from molecular interactions between solid and fluid atoms. Comparisons with the simulations data show that the kinetic model captures how narrowing the pore size below the fluid molecular diameter lowers dramatically the value of the transport coefficient. Furthermore, we demonstrate that our general constitutive equation allows for a consistent interpretation of the intricate effects of temperature and fluid loading

  9. 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.

  10. Fragment approach to constrained density functional theory calculations using Daubechies wavelets

    International Nuclear Information System (INIS)

    Ratcliff, Laura E.; Genovese, Luigi; Mohr, Stephan; Deutsch, Thierry

    2015-01-01

    In a recent paper, we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions are optimized in situ and therefore adapted to the chemical properties of the molecular system. Thanks to the systematically controllable accuracy of the underlying basis set, this approach is able to provide an optimal contracted basis for a given system: accuracies for ground state energies and atomic forces are of the same quality as an uncontracted, cubic scaling approach. This basis set offers, by construction, a natural subset where the density matrix of the system can be projected. In this paper, we demonstrate the flexibility of this minimal basis formalism in providing a basis set that can be reused as-is, i.e., without reoptimization, for charge-constrained DFT calculations within a fragment approach. Support functions, represented in the underlying wavelet grid, of the template fragments are roto-translated with high numerical precision to the required positions and used as projectors for the charge weight function. We demonstrate the interest of this approach to express highly precise and efficient calculations for preparing diabatic states and for the computational setup of systems in complex environments

  11. Redox reaction characteristics of riboflavin: a fluorescence spectroelectrochemical analysis and density functional theory calculation.

    Science.gov (United States)

    Chen, Wei; Chen, Jie-Jie; Lu, Rui; Qian, Chen; Li, Wen-Wei; Yu, Han-Qing

    2014-08-01

    Riboflavin (RF), the primary redox active component of flavin, is involved in many redox processes in biogeochemical systems. Despite of its wide distribution and important roles in environmental remediation, its redox behaviors and reaction mechanisms in hydrophobic sites remain unclear yet. In this study, spectroelectrochemical analysis and density functional theory (DFT) calculation were integrated to explore the redox behaviors of RF in dimethyl sulfoxide (DMSO), which was used to create a hydrophobic environment. Specifically, cyclic voltafluorometry (CVF) and derivative cyclic voltafluorometry (DCVF) were employed to track the RF concentration changing profiles. It was found that the reduction contained a series of proton-coupled electron transfers dependent of potential driving force. In addition to the electron transfer-chemical reaction-electron transfer process, a disproportionation (DISP1) process was also identified to be involved in the reduction. The redox potential and free energy of each step obtained from the DFT calculations further confirmed the mechanisms proposed based on the experimental results. The combination of experimental and theoretical approaches yields a deep insight into the characteristics of RF in environmental remediation and better understanding about the proton-coupled electron transfer mechanisms. Copyright © 2014 Elsevier B.V. All rights reserved.

  12. Vibrational and UV spectroscopic studies of 2-coumaranone by experimental and density functional theory calculations

    Science.gov (United States)

    Priya, Y. Sushma; Rao, K. Ramachandra; Chalapathi, P. V.; Satyavani, M.; Veeraiah, A.

    2017-09-01

    The vibrational and electronic properties of 2-coumaranone have been reported in the ground state using experimental techniques (FT-IR, FT-Raman, UV spectra and fluorescence microscopic imaging) and density functional theory (DFT) employing B3LYP correlation with the 6-31G(d, p) basis set. The theoretically reported optimized parameters, vibrational frequencies etc., were compared with the experimental values, which yielded good concurrence between the experimental and calculated values. The assignments of the vibrational spectra were done with the help of normal co-ordinate analysis (NCA) following the Scaled Quantum Mechanical Force Field(SQMFF) methodology. The whole assignments of fundamental modes were based on the potential energy distribution (PED) matrix. The electric dipole moment and the first order hyperpolarizability of the 2-coumaranone have been computed using quantum mechanical calculations. NBO and HOMO, LUMO analyses have been carried out. UV spectrum of 2-coumaranone was recorded in the region 100-300 nm and compared with the theoretical UV spectrum using TD-DFT and SAC-CI methods by which a good agreement is observed. Fluorescence microscopic imaging study reflects that the compound fluoresces in the green-yellow region.

  13. Calculation of the surface energy of hcp-metals with the empirical electron theory

    International Nuclear Information System (INIS)

    Fu Baoqin; Liu Wei; Li Zhilin

    2009-01-01

    A brief introduction of the surface model based on the empirical electron theory (EET) and the dangling bond analysis method (DBAM) is presented in this paper. The anisotropy of spatial distribution of covalent bonds of hexagonal close-packed (hcp) metals such as Be, Mg, Sc, Ti, Co, Zn, Y, Zr, Tc, Cd, Hf, and Re, has been analyzed. And under the first-order approximation, the calculated surface energy values for low index surfaces of these hcp-metals are in agreement with experimental and other theoretical values. Correlated analysis showed that the anisotropy of surface energy of hcp-metals was related with the ratio of lattice constants (c/a). The calculation method for the research of surface energy provides a good basis for models of surface science phenomena, and the model may be extended to the surface energy estimation of more metals, alloys, ceramics, and so on, since abundant information about the valence electronic structure (VES) is generated from EET.

  14. Fragment approach to constrained density functional theory calculations using Daubechies wavelets

    Energy Technology Data Exchange (ETDEWEB)

    Ratcliff, Laura E., E-mail: lratcliff@anl.gov [Argonne Leadership Computing Facility, Argonne National Laboratory, Lemont, Illinois 60439 (United States); Université de Grenoble Alpes, CEA, INAC-SP2M, L-Sim, F-38000 Grenoble (France); Genovese, Luigi; Mohr, Stephan; Deutsch, Thierry [Université de Grenoble Alpes, CEA, INAC-SP2M, L-Sim, F-38000 Grenoble (France)

    2015-06-21

    In a recent paper, we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions are optimized in situ and therefore adapted to the chemical properties of the molecular system. Thanks to the systematically controllable accuracy of the underlying basis set, this approach is able to provide an optimal contracted basis for a given system: accuracies for ground state energies and atomic forces are of the same quality as an uncontracted, cubic scaling approach. This basis set offers, by construction, a natural subset where the density matrix of the system can be projected. In this paper, we demonstrate the flexibility of this minimal basis formalism in providing a basis set that can be reused as-is, i.e., without reoptimization, for charge-constrained DFT calculations within a fragment approach. Support functions, represented in the underlying wavelet grid, of the template fragments are roto-translated with high numerical precision to the required positions and used as projectors for the charge weight function. We demonstrate the interest of this approach to express highly precise and efficient calculations for preparing diabatic states and for the computational setup of systems in complex environments.

  15. Analytic Coarse-Mesh Finite-Difference Method Generalized for Heterogeneous Multidimensional Two-Group Diffusion Calculations

    International Nuclear Information System (INIS)

    Garcia-Herranz, Nuria; Cabellos, Oscar; Aragones, Jose M.; Ahnert, Carol

    2003-01-01

    In order to take into account in a more effective and accurate way the intranodal heterogeneities in coarse-mesh finite-difference (CMFD) methods, a new equivalent parameter generation methodology has been developed and tested. This methodology accounts for the dependence of the nodal homogeneized two-group cross sections and nodal coupling factors, with interface flux discontinuity (IFD) factors that account for heterogeneities on the flux-spectrum and burnup intranodal distributions as well as on neighbor effects.The methodology has been implemented in an analytic CMFD method, rigorously obtained for homogeneous nodes with transverse leakage and generalized now for heterogeneous nodes by including IFD heterogeneity factors. When intranodal mesh node heterogeneity vanishes, the heterogeneous solution tends to the analytic homogeneous nodal solution. On the other hand, when intranodal heterogeneity increases, a high accuracy is maintained since the linear and nonlinear feedbacks on equivalent parameters have been shown to be as a very effective way of accounting for heterogeneity effects in two-group multidimensional coarse-mesh diffusion calculations

  16. CINESP - computational program of spatial kinetics for nuclear reactors in the one-two dimension multigroup diffusion theory

    International Nuclear Information System (INIS)

    Santos, R.S. dos

    1993-01-01

    This paper presents a computational program to solve numerically the reactor kinetics equations in the multigroup diffusion theory. One or two-dimensional problems in cylindrical or Cartesian geometries, with any number of energy and delayed-neutron precursors groups are dealt with. The main input and output of the program are briefly discussed. Various results demonstrate the accuracy and versatility of the program, when compared with other kinetics programs. (author)

  17. Application of numerical inverse method in calculation of composition-dependent interdiffusion coefficients in finite diffusion couples

    DEFF Research Database (Denmark)

    Liu, Yuanrong; Chen, Weimin; Zhong, Jing

    2017-01-01

    The previously developed numerical inverse method was applied to determine the composition-dependent interdiffusion coefficients in single-phase finite diffusion couples. The numerical inverse method was first validated in a fictitious binary finite diffusion couple by pre-assuming four standard...... sets of interdiffusion coefficients. After that, the numerical inverse method was then adopted in a ternary Al-Cu-Ni finite diffusion couple. Based on the measured composition profiles, the ternary interdiffusion coefficients along the entire diffusion path of the target ternary diffusion couple were...... obtained by using the numerical inverse approach. The comprehensive comparisons between the computations and the experiments indicate that the numerical inverse method is also applicable to high-throughput determination of the composition-dependent interdiffusion coefficients in finite diffusion couples....

  18. 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

  19. 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)

  20. 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)