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Sample records for neutron diffusion theory

  1. Theory of Neutron Chain Reactions: Extracts from Volume I, Diffusion and Slowing Down of Neutrons: Chapter I. Elementary Theory of Neutron Diffusion. Chapter II. Second Order Diffusion Theory. Chapter III. Slowing Down of Neutrons

    DOE R&D Accomplishments Database

    Weinberg, Alvin M.; Noderer, L. C.

    1951-05-15

    The large scale release of nuclear energy in a uranium fission chain reaction involves two essentially distinct physical phenomena. On the one hand there are the individual nuclear processes such as fission, neutron capture, and neutron scattering. These are essentially quantum mechanical in character, and their theory is non-classical. On the other hand, there is the process of diffusion -- in particular, diffusion of neutrons, which is of fundamental importance in a nuclear chain reaction. This process is classical; insofar as the theory of the nuclear chain reaction depends on the theory of neutron diffusion, the mathematical study of chain reactions is an application of classical, not quantum mechanical, techniques.

  2. Cooperative learning of neutron diffusion and transport theories

    SciTech Connect

    Robinson, Michael A.

    1999-04-30

    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.

  3. Modelling neutron transport in planetary media via analytical multigroup diffusion theory

    NASA Astrophysics Data System (ADS)

    Panfili, P.; Luciani, A.; Furfaro, R.; Ganapol, B. D.; Mostacci, D.

    A novel analytical solution to the 1D, steady-state, multi-slab, multi-group diffusion equation is proposed as a mean to compute the energy-dependent galactic cosmic ray-induced neutron fluxes established in planetary media. More specifically, the proposed algorithm is implemented to allow fast and highly accurate determination of low-energy cosmic ray neutrons inside the Earth's surface and atmosphere. Two sets of experimental measurements have been considered to validate our model. In both cases, a good agreement between the calculated and observed neutron fluxes is achieved. Subsequently, neutron diffusion calculations have been performed for various Earth-based scenarios comprising (a) two-slab (air-soil) configuration and (b) three-slab (air-soil-ice) configuration to investigate the functional relationship between soil composition and neutron spatial distribution.

  4. How useful is neutron diffusion theory for nuclear rocket engine design

    SciTech Connect

    Hilsmeier, T.A.; Aithal, S.M.; Aldemir, T. )

    1992-01-01

    Correct modeling of neutron leakage and geometry effects is important in the design of a nuclear rocket engine because of the need for small reactor cores in space applications. In principle, there are generalized procedures that can account for these effects in a reliable manner (e.g., a three-dimensional, continuous-energy Monte Carlo calculation with all core components explicitly modeled). However, these generalized procedures are not usually suitable for parametric design studies because of the long computational times required, and the feasibility of using faster running, more approrimate neutronic modeling approaches needs to be investigated. Faster running neutronic models are also needed for simulator development to assess the engine performance during startup and power level changes. This paper investigates the potential of the few-group diffusion approach for nuclear rocket engine core design and optimization by comparing the k[sub eff] and power distributions obtained by the MCNP code against those obtained from the LEOPARD and 2DB codes for the particle bed reactor (PBR) concept described. The PBRs have been identified as one of the two near-term options for nuclear thermal propulsion by the joint National Aeronautics and Space Administration (NASA)/US Department of Energy/US Department of Defense program that was recently set up at the NASA Lewis Research Center to develop a flight-rated nuclear rocket engine by the 2020s.

  5. A Dynamic Density Functional Theory Approach to Diffusion in White Dwarfs and Neutron Star Envelopes

    NASA Astrophysics Data System (ADS)

    Diaw, A.; Murillo, M. S.

    2016-09-01

    We develop a multicomponent hydrodynamic model based on moments of the Born-Bogolyubov-Green-Kirkwood-Yvon hierarchy equations for physical conditions relevant to astrophysical plasmas. These equations incorporate strong correlations through a density functional theory closure, while transport enters through a relaxation approximation. This approach enables the introduction of Coulomb coupling correction terms into the standard Burgers equations. The diffusive currents for these strongly coupled plasmas is self-consistently derived. The settling of impurities and its impact on cooling can be greatly affected by strong Coulomb coupling, which we show can be quantified using the direct correlation function.

  6. 3-D Deep Penetration Neutron Imaging of Thick Absorgin and Diffusive Objects Using Transport Theory

    SciTech Connect

    Ragusa, Jean; Bangerth, Wolfgang

    2011-08-01

    here explores the inverse problem of optical tomography applied to heterogeneous domains. The neutral particle transport equation was used as the forward model for how neutral particles stream through and interact within these heterogeneous domains. A constrained optimization technique that uses Newtons method served as the basis of the inverse problem. Optical tomography aims at reconstructing the material properties using (a) illuminating sources and (b) detector readings. However, accurate simulations for radiation transport require that the particle (gamma and/or neutron) energy be appropriate discretize in the multigroup approximation. This, in turns, yields optical tomography problems where the number of unknowns grows (1) about quadratically with respect to the number of energy groups, G, (notably to reconstruct the scattering matrix) and (2) linearly with respect to the number of unknown material regions. As pointed out, a promising approach could rely on algorithms to appropriately select a material type per material zone rather than G2 values. This approach, though promising, still requires further investigation: (a) when switching from cross-section values unknowns to material type indices (discrete integer unknowns), integer programming techniques are needed since derivative information is no longer available; and (b) the issue of selecting the initial material zoning remains. The work reported here proposes an approach to solve the latter item, whereby a material zoning is proposed using one-group or few-groups transport approximations. The capabilities and limitations of the presented method were explored; they are briefly summarized next and later described in fuller details in the Appendices. The major factors that influenced the ability of the optimization method to reconstruct the cross sections of these domains included the locations of the sources used to illuminate the domains, the number of separate experiments used in the reconstruction, the

  7. Supplement to Theory of Neutron Chain Reactions

    DOE R&D Accomplishments Database

    Weinberg, Alvin M.; Noderer, L. C.

    1952-05-26

    General discussions are given of the theory of neutron chain reactions. These include observations on exponential experiments, the general reactor with resonance fission, microscopic pile theory, and homogeneous slow neutron reactors. (B.J.H.)

  8. Neutron radiography determination of water diffusivity in fired clay brick.

    PubMed

    El Abd, A; Czachor, A; Milczarek, J

    2009-04-01

    The real time neutron and gamma radiography station at Maria reactor, Institute of Atomic Energy, Swierk, Poland, was used to investigate the isothermal water absorption into fired clay brick samples. The investigated brick is different from the bricks reported in El Abd and Milczarek [2004. Neutron radiology study of water absorption in porous building materials: anomalous diffusing analysis. J. Phys. D: Appl. Phys. 37, 2305-2313] in density and chemical composition. Neutron radiography images were acquired regularly as the absorption time elapses. The water content, theta, along the flow direction, x, namely the water profiles theta(x,t) and the water front position as a function of the absorption time, t, were extracted from neutron radiography images. The results were discussed in terms of the macroscopic theory of water infiltration in unsaturated porous media. It was shown that the water front position followed the square root t-scaling (x(m)=phi(m) square root t) and the profiles (theta-phi) converged to a universal one master curve. The water diffusivity was analytically determined from the experimental results. It has the so-called hypo-diffusive character, namely its gradient with respect to the water content is positive. Neutron radiography is a powerful method to distinguish among the unsaturated flow in different porous construction materials.

  9. Calculation of the neutron diffusion equation by using Homotopy Perturbation Method

    NASA Astrophysics Data System (ADS)

    Koklu, H.; Ersoy, A.; Gulecyuz, M. C.; Ozer, O.

    2016-03-01

    The distribution of the neutrons in a nuclear fuel element in the nuclear reactor core can be calculated by the neutron diffusion theory. It is the basic and the simplest approximation for the neutron flux function in the reactor core. In this study, the neutron flux function is obtained by the Homotopy Perturbation Method (HPM) that is a new and convenient method in recent years. One-group time-independent neutron diffusion equation is examined for the most solved geometrical reactor core of spherical, cubic and cylindrical shapes, in the frame of the HPM. It is observed that the HPM produces excellent results consistent with the existing literature.

  10. Calculation of the neutron diffusion equation by using Homotopy Perturbation Method

    SciTech Connect

    Koklu, H. Ozer, O.; Ersoy, A.; Gulecyuz, M. C.

    2016-03-25

    The distribution of the neutrons in a nuclear fuel element in the nuclear reactor core can be calculated by the neutron diffusion theory. It is the basic and the simplest approximation for the neutron flux function in the reactor core. In this study, the neutron flux function is obtained by the Homotopy Perturbation Method (HPM) that is a new and convenient method in recent years. One-group time-independent neutron diffusion equation is examined for the most solved geometrical reactor core of spherical, cubic and cylindrical shapes, in the frame of the HPM. It is observed that the HPM produces excellent results consistent with the existing literature.

  11. Theory of cooling neutron stars versus observations

    SciTech Connect

    Yakovlev, D. G.; Gnedin, O. Y.; Kaminker, A. D.; Potekhin, A. Y.

    2008-02-27

    We review current state of neutron star cooling theory and discuss the prospects to constrain the equation of state, neutrino emission and superfluid properties of neutron star cores by comparing the cooling theory with observations of thermal radiation from isolated neutron stars.

  12. The effect of thermal neutron field slagging caused by cylindrical BF3 counters in diffusion media

    NASA Technical Reports Server (NTRS)

    Gorshkov, G. V.; Tsvetkov, O. S.; Yakovlev, R. M.

    1975-01-01

    Computations are carried out in transport approximation (first collision method) for the attenuation of the field of thermal neutrons formed in counters of the CHM-8 and CHMO-5 type. The deflection of the thermal neutron field is also obtained near the counters and in the air (shade effect) and in various decelerating media (water, paraffin, plexiglas) for which the calculations are carried out on the basis of diffusion theory. To verify the calculations, the distribution of the density of the thermal neutrons at various distances from the counter in the water is measured.

  13. Estimating anisotropic diffusion of neutrons near the boundary of a pebble bed random system

    SciTech Connect

    Vasques, R.

    2013-07-01

    Due to the arrangement of the pebbles in a Pebble Bed Reactor (PBR) core, if a neutron is located close to a boundary wall, its path length probability distribution function in directions of flight parallel to the wall is significantly different than in other directions. Hence, anisotropic diffusion of neutrons near the boundaries arises. We describe an analysis of neutron transport in a simplified 3-D pebble bed random system, in which we investigate the anisotropic diffusion of neutrons born near one of the system's boundary walls. While this simplified system does not model the actual physical process that takes place near the boundaries of a PBR core, the present work paves the road to a formulation that may enable more accurate diffusion simulations of such problems to be performed in the future. Monte Carlo codes have been developed for (i) deriving realizations of the 3-D random system, and (ii) performing 3-D neutron transport inside the heterogeneous model; numerical results are presented for three different choices of parameters. These numerical results are used to assess the accuracy of estimates for the mean-squared displacement of neutrons obtained with the diffusion approximations of the Atomic Mix Model and of the recently introduced [1] Non-Classical Theory with angular-dependent path length distribution. The Non-Classical Theory makes use of a Generalized Linear Boltzmann Equation in which the locations of the scattering centers in the system are correlated and the distance to collision is not exponentially distributed. We show that the results predicted using the Non-Classical Theory successfully model the anisotropic behavior of the neutrons in the random system, and more closely agree with experiment than the results predicted by the Atomic Mix Model. (authors)

  14. Neutron resonance data exclude random matrix theory

    NASA Astrophysics Data System (ADS)

    Koehler, P. E.; Bečvář, F.; Krtička, M.; Guber, K. H.; Ullmann, J. L.

    2013-02-01

    Almost since the time it was formulated, the overwhelming consensus has been that random matrix theory (RMT) is in excellent agreement with neutron resonance data. However, over the past few years, we have obtained new neutron-width data at Oak Ridge and Los Alamos National Laboratories that are in stark disagreement with this theory. We also have reanalyzed neutron widths in the most famous data set, the nuclear data ensemble (NDE), and found that it is seriously flawed, and, when analyzed carefully, excludes RMT with high confidence. More recently, we carefully examined energy spacings for these same resonances in the NDE using the $\\Delta_{3}$ statistic. We conclude that the data can be found to either confirm or refute the theory depending on which nuclides and whether known or suspected p-wave resonances are included in the analysis, in essence confirming results of our neutron-width analysis of the NDE. We also have examined radiation widths resulting from our Oak Ridge and Los Alamos measurements, and find that in some cases they do not agree with RMT. Although these disagreements presently are not understood, they could have broad impact on basic and applied nuclear physics, from nuclear astrophysics to nuclear criticality safety.

  15. Theory of plane, symmetrical intake diffusers

    NASA Technical Reports Server (NTRS)

    Brodel, Walter

    1950-01-01

    The present report ties in with the investigations on the inlet diffusers by P. Ruden. The theory developed by Ruden had produced results which found excellent confirmation in wind-tunnel tests and in spite of certain still-existing defects, are technically very promising. The reasons for the new theory of the diffuser forms indicated by Ruden are twofold: first, the arguments adduced in Ruden's theory deal only with one specific operating condition, that is, a certain ratio of mean velocity within the diffuser to flying speed, while in the present report any desired velocity ratios are involved; second, a different choice of parameters and the increased possibilities of variation result in diffuser forms which cannot be reconciled at once with Ruden's theory. The first enables a theoretical check of the measurements made with Ruden's diffusers at variable velocity ratio, the second permits the calculation of diffuser types which in many respects are superior to Ruden's diffusers.

  16. A Simplified HTTR Diffusion Theory Benchmark

    SciTech Connect

    Rodolfo M. Ferrer; Abderrafi M. Ougouag; Farzad Rahnema

    2010-10-01

    The Georgia Institute of Technology (GA-Tech) recently developed a transport theory benchmark based closely on the geometry and the features of the HTTR reactor that is operational in Japan. Though simplified, the benchmark retains all the principal physical features of the reactor and thus provides a realistic and challenging test for the codes. The purpose of this paper is twofold. The first goal is an extension of the benchmark to diffusion theory applications by generating the additional data not provided in the GA-Tech prior work. The second goal is to use the benchmark on the HEXPEDITE code available to the INL. The HEXPEDITE code is a Green’s function-based neutron diffusion code in 3D hexagonal-z geometry. The results showed that the HEXPEDITE code accurately reproduces the effective multiplication factor of the reference HELIOS solution. A secondary, but no less important, conclusion is that in the testing against actual HTTR data of a full sequence of codes that would include HEXPEDITE, in the apportioning of inevitable discrepancies between experiment and models, the portion of error attributable to HEXPEDITE would be expected to be modest. If large discrepancies are observed, they would have to be explained by errors in the data fed into HEXPEDITE. Results based on a fully realistic model of the HTTR reactor are presented in a companion paper. The suite of codes used in that paper also includes HEXPEDITE. The results shown here should help that effort in the decision making process for refining the modeling steps in the full sequence of codes.

  17. The AN neutron transport by nodal diffusion

    SciTech Connect

    Barbarino, A.; Tomatis, D.

    2013-07-01

    The two group diffusion model combined to a nodal approach in space is the preferred scheme for the industrial simulation of nuclear water reactors. The main selling point is the speed of computation, allowing a large number of parametric studies. Anyway, the drawbacks of the underlying diffusion equation may arise with highly heterogeneous interfaces, often encountered in modern UO{sub 2} and MO{sub x} fuel loading patterns, and boron less controlled systems. This paper aims at showing how the simplified AN transport model, equivalent to the well known SPN, can be implemented in standard diffusion codes with minor modifications. Some numerical results are illustrated. (authors)

  18. Cooling of neutron stars with diffusive envelopes

    NASA Astrophysics Data System (ADS)

    Beznogov, M. V.; Fortin, M.; Haensel, P.; Yakovlev, D. G.; Zdunik, J. L.

    2016-12-01

    We study the effects of heat blanketing envelopes of neutron stars on their cooling. To this aim, we perform cooling simulations using newly constructed models of the envelopes composed of binary ion mixtures (H-He, He-C, C-Fe) varying the mass of lighter ions (H, He or C) in the envelope. The results are compared with those calculated using the standard models of the envelopes which contain the layers of lighter (accreted) elements (H, He and C) on top of the Fe layer, varying the mass of accreted elements. The main effect is that the chemical composition of the envelopes influences their thermal conductivity and, hence, thermal insulation of the star. For illustration, we apply these results to estimate the internal temperature of the Vela pulsar and to study the cooling of neutron stars of ages of 105-106 yr at the photon cooling stage. The uncertainties of the cooling models associated with our poor knowledge of chemical composition of the heat insulating envelopes strongly complicate theoretical reconstruction of the internal structure of cooling neutron stars from observations of their thermal surface emission.

  19. Fundamental Neutron Physics: Theory and Analysis

    SciTech Connect

    Gudkov, Vladimir

    2016-10-31

    The goal of the proposal was to study the possibility of searching for manifestations of new physics beyond the Standard model in fundamental neutron physics experiments. This involves detailed theoretical analyses of parity and time reversal invariance violating processes in neutron induced reactions, properties of neutron β-decay, and the precise description of properties of neutron interactions with nuclei. To describe neutron-nuclear interactions, we use both the effective field theory approach and the theory of nuclear reaction with phenomenological nucleon potentials for the systematic description of parity and time reversal violating effects in the consistent way. A major emphasis of our research during the funding period has been the study of parity violation (PV) and time reversal invariance violation (TRIV) in few-body systems. We studied PV effects in non-elastic processes in three nucleon system using both ”DDH-like” and effective field theory (EFT) approaches. The wave functions were obtained by solving three-body Faddeev equations in configuration space for a number of realistic strong potentials. The observed model dependence for the DDH approach indicates intrinsic difficulty in the description of nuclear PV effects and it could be the reason for the observed discrepancies in the nuclear PV data analysis. It shows that the DDH approach could be a reasonable approach for analysis of PV effects only if exactly the same strong and weak potentials are used in calculating all PV observables in all nuclei. However, the existing calculations of nuclear PV effects were performed using different potentials; therefore, strictly speaking, one cannot compare the existing results of these calculations among themselves.

  20. The relevance of ambipolar diffusion for neutron star evolution

    NASA Astrophysics Data System (ADS)

    Passamonti, Andrea; Akgün, Taner; Pons, José A.; Miralles, Juan A.

    2017-03-01

    We study ambipolar diffusion in strongly magnetized neutron stars, with special focus on the effects of neutrino reaction rates and the impact of a superfluid/superconducting transition in the neutron star core. For axisymmetric magnetic field configurations, we determine the deviation from β-equilibrium induced by the magnetic force and calculate the velocity of the slow, quasi-stationary, ambipolar drift. We study the temperature dependence of the velocity pattern and clearly identify the transition to a predominantly solenoidal flow. For stars without superconducting/superfluid constituents and with a mixed poloidal-toroidal magnetic field of typical magnetar strength, we find that ambipolar diffusion proceeds fast enough to have a significant impact on the magnetic field evolution only at low core temperatures, T ≲ 1-2 × 108 K. The ambipolar diffusion time-scale becomes appreciably shorter when fast neutrino reactions are present, because the possibility to balance part of the magnetic force with pressure gradients is reduced. We also find short ambipolar diffusion time-scales in the case of superconducting cores for T ≲ 109 K, due to the reduced interaction between protons and neutrons. In the most favourable scenario, with fast neutrino reactions and superconducting cores, ambipolar diffusion results in advection velocities of several km kyr-1. This velocity can substantially reorganize magnetic fields in magnetar cores, in a way which can only be confirmed by dynamical simulations.

  1. Tests of alternative quantum theories with neutrons

    SciTech Connect

    Sponar, S.; Durstberger-Rennhofer, K.; Badurek, G.; Hasegawa, Y.; Klepp, J.; Schmitzer, C.; Bartosik, H.

    2014-12-04

    According to Bell’s theorem, every theory based on local realism is at variance with certain predictions of quantum mechanics. A theory that maintains realism but abandons reliance on locality, which has been proposed by Leggett, is incompatible with experimentally observable quantum correlations. In our experiment correlation measurements of spin-energy entangled single-neutrons violate a Leggett-type inequality by more than 7.6 standard deviations. The experimental data falsify the contextual realistic model and are fully in favor of quantum mechanics.

  2. A Multimodal Theory of Affect Diffusion.

    PubMed

    Peters, Kim; Kashima, Yoshihisa

    2015-09-01

    There is broad consensus in the literature that affect diffuses through social networks (such that a person may "acquire" or "catch" an affective state from his or her social contacts). It is further assumed that affect diffusion primarily occurs as the result of people's tendencies to synchronize their affective actions (such as smiles and frowns). However, as we show, there is a lack of clarity in the literature about the substrate and scope of affect diffusion. One consequence of this is a difficulty in distinguishing between affect diffusion and several other affective influence phenomena that look similar but have very different consequences. There is also a growing body of evidence that action synchrony is unlikely to be the only, or indeed the most important, pathway for affect diffusion. This paper has 2 key aims: (a) to craft a formal definition of affect diffusion that does justice to the core of the phenomenon while distinguishing it from other phenomena with which it is frequently confounded and (b) to advance a theory of the mechanisms of affect diffusion. This theory, which we call the multimodal theory of affect diffusion, identifies 3 parallel multimodal mechanisms that may act as routes for affect diffusion. It also provides a basis for novel predictions about the conditions under which affect is most likely to diffuse. (c) 2015 APA, all rights reserved).

  3. A Microscopic Theory of the Neutron

    NASA Astrophysics Data System (ADS)

    Zheng-Johansson, J. X.

    2016-01-01

    A microscopic theory of the neutron, which consists in a neutron model constructed using key relevant experimental observations as input information and the first principles solutions for the basic properties of the model neutron, is proposed within a framework consistent with the Standard Model. The neutron is composed of an electron e and a proton p that are separated at a distance r1 of the order 10-18 m, and are in relative orbital angular motion and Thomas precession highly relativistically, with their reduced mass moving along a quantised circular orbit l = 1, j = ½ of radius vector r1½ = r1rˆ1½ about their mass centre. The associated rotational energy flux has a spin ½ and resembles a confined antineutrino. The particles e, p are attracted with one another predominantly by a central magnetic force produced as result of the particles’ relative precessional-orbital and intrinsic angular motions. The interaction force (resembling the weak force), potential (resembling the Higgs’ field), and a corresponding excitation Hamiltonian (HI), among others, are derived based directly on first principles laws of electromagnetism, quantum mechanics and relativistic mechanics within a unified framework. In particular, the equation for 4/3πr13HI, which is directly comparable with the Fermi constant GF, is predicted as GF = 4/3πr13HI = AoC0 ½/γeγp, where Ao = e2ℏ2/12π𝜖0m0em0pc2, m0em0p are the e, p rest masses, C0½ is a geo-magnetic factor, and γe, γp are the Lorentz factors. Quantitative solution for a stationary meta-stable neutron is found to exist at the extremal point r1m = 2.537 × 10-18 m, at which the GF is a minimum (whence the neutron lifetime is a maximum) and is equal to the experimental value. Solutions for the magnetic moment, effective spin (½), fine structure constant, and intermediate vector boson masses of the neutron are also given in this paper.

  4. Extrapolation techniques applied to matrix methods in neutron diffusion problems

    NASA Technical Reports Server (NTRS)

    Mccready, Robert R

    1956-01-01

    A general matrix method is developed for the solution of characteristic-value problems of the type arising in many physical applications. The scheme employed is essentially that of Gauss and Seidel with appropriate modifications needed to make it applicable to characteristic-value problems. An iterative procedure produces a sequence of estimates to the answer; and extrapolation techniques, based upon previous behavior of iterants, are utilized in speeding convergence. Theoretically sound limits are placed on the magnitude of the extrapolation that may be tolerated. This matrix method is applied to the problem of finding criticality and neutron fluxes in a nuclear reactor with control rods. The two-dimensional finite-difference approximation to the two-group neutron fluxes in a nuclear reactor with control rods. The two-dimensional finite-difference approximation to the two-group neutron-diffusion equations is treated. Results for this example are indicated.

  5. Diffusion of water in bentonite clay: Neutron scattering study

    NASA Astrophysics Data System (ADS)

    Sharma, V. K.; Prabhudesai, S. A.; Dessai, R. Raut; Erwin Desa, J. A.; Mitra, S.; Mukhopadhyay, R.

    2013-02-01

    Diffusion of water confined in natural bentonite clay is studied using the quasi-elastic neutron scattering (QENS) technique. X-ray diffraction shows a well-defined crystalline structure of the clay with an interlayer spacing of 13 Å. The QENS experiment has been carried out on hydrated as well as dehydrated clay at 300 K. Significant quasi-elastic broadening was observed in case of hydrated bentonite clay whereas dehydrated clay did not show any broadening over the instrument resolution. Analysis of QENS data reveals that diffusion of water occurs through jump diffusion characterized by random distribution of jump lengths. Diffusion of water in clay is found to be hindered vis a vis bulk water.

  6. Diffusion in the special theory of relativity.

    PubMed

    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.

  7. Diffusion Processes: Experiment, Theory, Simulations

    NASA Astrophysics Data System (ADS)

    Pekalski, Andrzej

    The articles in this book reflect the omnipresence of diffusion processes in the natural sciences. They describe experimental results as well as theoretical models and computer simulations, and address a wide readership including graduate students. The problems treated stem from physics, astronomy, physical chemistry, biology, and medicine. The papers are presented in a tutorial style and reflect the present-day trends in the field.

  8. Cosmic ray diffusion: Report of the Workshop in Cosmic Ray Diffusion Theory

    NASA Technical Reports Server (NTRS)

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

    1975-01-01

    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.

  9. Evolution of diffusion and dissemination theory.

    PubMed

    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.

  10. Quasielastic neutron scattering in biology: Theory and applications

    DOE PAGES

    Vural, Derya; Hu, Xiaohu; Lindner, Benjamin; ...

    2016-06-15

    Neutrons scatter quasielastically from stochastic, diffusive processes, such as overdamped vibrations, localized diffusion and transitions between energy minima. In biological systems, such as proteins and membranes, these relaxation processes are of considerable physical interest. We review here recent methodological advances and applications of quasielastic neutron scattering (QENS) in biology, concentrating on the role of molecular dynamics simulation in generating data with which neutron profiles can be unambiguously interpreted. We examine the use of massively-parallel computers in calculating scattering functions, and the application of Markov state modeling. The decomposition of MD-derived neutron dynamic susceptibilities is described, and the use of thismore » in combination with NMR spectroscopy. We discuss dynamics at very long times, including approximations to the infinite time mean-square displacement and nonequilibrium aspects of single-protein dynamics. Lastly, we examine how neutron scattering and MD can be combined to provide information on lipid nanodomains.« less

  11. Quasielastic neutron scattering in biology: Theory and applications

    SciTech Connect

    Vural, Derya; Hu, Xiaohu; Lindner, Benjamin; Jain, Nitin; Miao, Yinglong; Cheng, Xiaolin; Liu, Zhuo; Hong, Liang; Smith, Jeremy C.

    2016-06-15

    Neutrons scatter quasielastically from stochastic, diffusive processes, such as overdamped vibrations, localized diffusion and transitions between energy minima. In biological systems, such as proteins and membranes, these relaxation processes are of considerable physical interest. We review here recent methodological advances and applications of quasielastic neutron scattering (QENS) in biology, concentrating on the role of molecular dynamics simulation in generating data with which neutron profiles can be unambiguously interpreted. We examine the use of massively-parallel computers in calculating scattering functions, and the application of Markov state modeling. The decomposition of MD-derived neutron dynamic susceptibilities is described, and the use of this in combination with NMR spectroscopy. We discuss dynamics at very long times, including approximations to the infinite time mean-square displacement and nonequilibrium aspects of single-protein dynamics. Lastly, we examine how neutron scattering and MD can be combined to provide information on lipid nanodomains.

  12. General theory of heat diffusion dynamics

    NASA Astrophysics Data System (ADS)

    Tröster, A.; Schranz, W.

    2002-11-01

    A detailed theoretical investigation of the influence of heat diffusion processes on the low-frequency dispersion in macroscopic elastic susceptibilities is presented. In particular, a general solution of the heat diffusion equation is derived for arbitrary boundary conditions and externally imposed periodic and spatially inhomogeneous stress. In contrast to other calculations found in the literature, our results indicate that in elastic experiments on monodomain samples of macroscopic dimensions the isothermal-adiabatic crossover function necessarily reduces to a Debye-like dispersion. Experimentally, this is illustated by measurements of the complex dynamic elastic susceptibilities of KSCN and KMnF3. Our approach also allows to discuss heat diffusion in polydomain crystals and heterogeneous systems, for which one obtains dispersions of a non-Debye type. While explicitly derived in an elastic context, the present theory also applies to heat diffusion in dielectric materials.

  13. Diffusion cooling of thermal neutrons in basic rock minerals by Monte Carlo simulation of the pulsed neutron experiments.

    PubMed

    Drozdowicz, K; Krynicka, E; Dabrowska, J

    2003-06-01

    The pulsed neutron experiment (the variable geometric buckling experiment) in spherical geometry has been simulated using the MCNP code. The time decay of the thermal neutron flux has been observed as a function of the sample size. The thermal neutron diffusion cooling coefficient C with the correction F has been determined for three basic rock minerals (quartz, calcite, dolomite) at the given specific densities. The corresponding density-removed parameters have also been obtained.

  14. Generalized theory of diffusion based on kinetic theory

    NASA Astrophysics Data System (ADS)

    Schäfer, T.

    2016-10-01

    We propose to use spin hydrodynamics, a two-fluid model of spin propagation, as a generalization of the diffusion equation. We show that in the dense limit spin hydrodynamics reduces to Fick's law and the diffusion equation. In the opposite limit spin hydrodynamics is equivalent to a collisionless Boltzmann treatment of spin propagation. Spin hydrodynamics avoids unphysical effects that arise when the diffusion equation is used to describe to a strongly interacting gas with a dilute corona. We apply spin hydrodynamics to the problem of spin diffusion in a trapped atomic gas. We find that the observed spin relaxation rate in the high-temperature limit [Sommer et al., Nature (London) 472, 201 (2011), 10.1038/nature09989] is consistent with the diffusion constant predicted by kinetic theory.

  15. An asteroseismic test of diffusion theory

    NASA Astrophysics Data System (ADS)

    Metcalfe, Travis S.

    The helium-atmosphere (DB) white dwarfs are commonly thought to be the descendants of the hotter PG 1159 stars, which initially have uniform He/C/O atmospheres. In this evolutionary scenario, diffusion builds a pure He surface layer which gradually thickens as the star cools. In the temperature range of the pulsating DB white dwarfs (T_eff˜ 25,000 K) this transformation is still taking place, allowing asteroseismic tests of the theory. Objective global fitting of our updated double-layered envelope models to recent observations of the pulsating DB star CBS 114, and to existing observations of the slightly cooler star GD 358, lead to determinations of the envelope masses and pure He surface layers that qualitatively agree with the expectations of diffusion theory. These results provide new asteroseismic evidence supporting one of the central assumptions of spectral evolution theory, linking the DB white dwarfs to PG 1159 stars.

  16. Neutron-star matter within the energy-density functional theory and neutron-star structure

    SciTech Connect

    Fantina, A. F.; Chamel, N.; Goriely, S.; Pearson, J. M.

    2015-02-24

    In this lecture, we will present some nucleonic equations of state of neutron-star matter calculated within the nuclear energy-density functional theory using generalized Skyrme functionals developed by the Brussels-Montreal collaboration. These equations of state provide a consistent description of all regions of a neutron star. The global structure of neutron stars predicted by these equations of state will be discussed in connection with recent astrophysical observations.

  17. A Numerical Model for Coupling of Neutron Diffusion and Thermomechanics in Fast Burst Reactors

    SciTech Connect

    Samet Y. Kadioglu; Dana A. Knoll; Cassiano De Oliveira

    2008-11-01

    We develop a numerical model for coupling of neutron diffusion adn termomechanics in order to stimulate transient behavior of a fast burst reactor. The problem involves solving a set of non-linear different equations which approximate neutron diffusion, temperature change, and material behavior. With this equation set we will model the transition from a supercritical to subcritical state and possible mechanical vibration.

  18. Benchmarking a first-principles thermal neutron scattering law for water ice with a diffusion experiment

    NASA Astrophysics Data System (ADS)

    Holmes, Jesse; Zerkle, Michael; Heinrichs, David

    2017-09-01

    The neutron scattering properties of water ice are of interest to the nuclear criticality safety community for the transport and storage of nuclear materials in cold environments. The common hexagonal phase ice Ih has locally ordered, but globally disordered, H2O molecular orientations. A 96-molecule supercell is modeled using the VASP ab initio density functional theory code and PHONON lattice dynamics code to calculate the phonon vibrational spectra of H and O in ice Ih. These spectra are supplied to the LEAPR module of the NJOY2012 nuclear data processing code to generate thermal neutron scattering laws for H and O in ice Ih in the incoherent approximation. The predicted vibrational spectra are optimized to be representative of the globally averaged ice Ih structure by comparing theoretically calculated and experimentally measured total cross sections and inelastic neutron scattering spectra. The resulting scattering kernel is then supplied to the MC21 Monte Carlo transport code to calculate time eigenvalues for the fundamental mode decay in ice cylinders at various temperatures. Results are compared to experimental flux decay measurements for a pulsed-neutron die-away diffusion benchmark.

  19. Iso-geometric analysis for neutron diffusion problems

    SciTech Connect

    Hall, S. K.; Eaton, M. D.; Williams, M. M. R.

    2012-07-01

    Iso-geometric analysis can be viewed as a generalisation of the finite element method. It permits the exact representation of a wider range of geometries including conic sections. This is possible due to the use of concepts employed in computer-aided design. The underlying mathematical representations from computer-aided design are used to capture both the geometry and approximate the solution. In this paper the neutron diffusion equation is solved using iso-geometric analysis. The practical advantages are highlighted by looking at the problem of a circular fuel pin in a square moderator. For this problem the finite element method requires the geometry to be approximated. This leads to errors in the shape and size of the interface between the fuel and the moderator. In contrast to this iso-geometric analysis allows the interface to be represented exactly. It is found that, due to a cancellation of errors, the finite element method converges more quickly than iso-geometric analysis for this problem. A fuel pin in a vacuum was then considered as this problem is highly sensitive to the leakage across the interface. In this case iso-geometric analysis greatly outperforms the finite element method. Due to the improvement in the representation of the geometry iso-geometric analysis can outperform traditional finite element methods. It is proposed that the use of iso-geometric analysis on neutron transport problems will allow deterministic solutions to be obtained for exact geometries. Something that is only currently possible with Monte Carlo techniques. (authors)

  20. Kinetic theory of diffusion-limited nucleation.

    PubMed

    Philippe, T; Bonvalet, M; Blavette, D

    2016-05-28

    We examine binary nucleation in the size and composition space {R,c} using the formalism of the multivariable theory [N. V. Alekseechkin, J. Chem. Phys. 124, 124512 (2006)]. We show that the variable c drops out of consideration for very large curvature of the new phase Gibbs energy with composition. Consequently nuclei around the critical size have the critical composition, which is derived from the condition of criticality for the canonical variables and is found not to depend on surface tension. In this case, nucleation kinetics can be investigated in the size space only. Using macroscopic kinetics, we determine the general expression for the condensation rate when growth is limited by bulk diffusion, which accounts for both diffusion and capillarity and exhibits a different dependence with the critical size, as compared with the interface-limited regime. This new expression of the condensation rate for bulk diffusion-limited nucleation is the counterpart of the classical interface-limited result. We then extend our analysis to multicomponent solutions.

  1. Quasielastic neutron scattering in biology: Theory and applications.

    PubMed

    Vural, Derya; Hu, Xiaohu; Lindner, Benjamin; Jain, Nitin; Miao, Yinglong; Cheng, Xiaolin; Liu, Zhuo; Hong, Liang; Smith, Jeremy C

    2017-01-01

    Neutrons scatter quasielastically from stochastic, diffusive processes, such as overdamped vibrations, localized diffusion and transitions between energy minima. In biological systems, such as proteins and membranes, these relaxation processes are of considerable physical interest. We review here recent methodological advances and applications of quasielastic neutron scattering (QENS) in biology, concentrating on the role of molecular dynamics simulation in generating data with which neutron profiles can be unambiguously interpreted. We examine the use of massively-parallel computers in calculating scattering functions, and the application of Markov state modeling. The decomposition of MD-derived neutron dynamic susceptibilities is described, and the use of this in combination with NMR spectroscopy. We discuss dynamics at very long times, including approximations to the infinite time mean-square displacement and nonequilibrium aspects of single-protein dynamics. Finally, we examine how neutron scattering and MD can be combined to provide information on lipid nanodomains. This article is part of a Special Issue entitled "Science for Life" Guest Editor: Dr. Austen Angell, Dr. Salvatore Magazù and Dr. Federica Migliardo.

  2. Neutron stars interiors: Theory and reality

    NASA Astrophysics Data System (ADS)

    Stone, J. R.

    2016-03-01

    There are many fascinating processes in the universe which we observe in more detail thanks to increasingly sophisticated technology. One of the most interesting phenomena is the life cycle of stars, their birth, evolution and death. If the stars are massive enough, they end their lives in a core-collapse supernova explosion, one of the most violent events in the universe. As a result, the densest objects in the universe, neutron stars and/or black holes, are created. The physical basis of these events should be understood in line with observation. Unfortunately, available data do not provide adequate constraints for many theoretical models of dense matter. One of the most open areas of research is the composition of matter in the cores of neutron stars. Unambiguous fingerprints for the appearance and evolution of particular components, such as strange baryons and mesons, with increasing density, have not been identified. In particular, the hadron-quark phase transition remains a subject of intensive research. In this contribution we briefly survey the most promising observational and theoretical directions leading to progress in understanding high density matter in neutron stars. A possible way forward in modeling high-density matter is outlined, exemplified by the quark-meson-coupling model (QMC). This model makes connection between hadronic structure and the underlying quark make-up. It offers a natural explanation for the saturation of nuclear force and treats high-density matter, containing the full baryon octet, in terms of four uniquely defined parameters adjusted to properties of symmetric nuclear matter at saturation.

  3. Very massive neutron stars in Ni's theory of gravity

    NASA Technical Reports Server (NTRS)

    Mikkelsen, D. R.

    1977-01-01

    It is shown that in Ni's theory of gravity, which is identical to general relativity in the post-Newtonian limit, neutron stars of arbitrarily large mass are possible. This result is independent, within reasonable bounds, of the equation of state of matter at supernuclear densities.

  4. Very massive neutron stars in Ni's theory of gravity

    NASA Technical Reports Server (NTRS)

    Mikkelsen, D. R.

    1977-01-01

    It is shown that in Ni's theory of gravity, which is identical to general relativity in the post-Newtonian limit, neutron stars of arbitrarily large mass are possible. This result is independent, within reasonable bounds, of the equation of state of matter at supernuclear densities.

  5. Applying Diffusion of Innovation Theory to Intervention Development

    ERIC Educational Resources Information Center

    Dearing, James W.

    2009-01-01

    Few social science theories have a history of conceptual and empirical study as long as does the diffusion of innovations. The robustness of this theory derives from the many disciplines and fields of study in which diffusion has been studied, from the international richness of these studies, and from the variety of new ideas, practices, programs,…

  6. Diffusion of Innovation Theory and End-User Searching.

    ERIC Educational Resources Information Center

    Marshall, Joanne Gard

    1990-01-01

    Discussion of the value of diffusion of innovation theory for predicting the implementation of end-user online searching highlights a study of Canadian health professionals who were early adopters of end-user searching. User perceptions are emphasized, and the use of diffusion of innovation theory in information science research is recommended.…

  7. Applying Diffusion of Innovation Theory to Intervention Development

    ERIC Educational Resources Information Center

    Dearing, James W.

    2009-01-01

    Few social science theories have a history of conceptual and empirical study as long as does the diffusion of innovations. The robustness of this theory derives from the many disciplines and fields of study in which diffusion has been studied, from the international richness of these studies, and from the variety of new ideas, practices, programs,…

  8. Predicting neutron star properties based on chiral effective field theory

    NASA Astrophysics Data System (ADS)

    Laduke, Alison; Sammarruca, Francesca

    2016-09-01

    The energy per nucleon as a function of density, known as the nuclear equation of state, is the crucial input in the structure equations of neutron stars and thus establishes the connection between nuclear physics and compact astrophysical objects. More precisely, the pressure which supports the star against gravitational collapse is mostly determined by the nature of the equation of state of highly neutron-rich matter. In this contribution, we will report on our work in progress to calculate neutron star masses and radii. The equation of state is obtained microscopically from Brueckner-Hartree-Fock calculations based on state-of-the-art nuclear forces which have been developed within the framework of chiral effective field theory. The latter has become popular in recent years as a fundamental and systematic approach firmly connected to low-energy quantum chromodynamics. Supported by the Hill Undergraduate Fellowship and the U.S. Department of Energy.

  9. A Systematic Solution Approach for Neutron Transport Problems in Diffuse Regimes

    NASA Technical Reports Server (NTRS)

    Manteuffel, T. A.; Ressel, K. J.

    1996-01-01

    A systematic solution approach for the neutron transport equation, based on a least-squares finite-element discretization, is presented. This approach includes the theory for the existence and uniqueness of the analytical as well as of the discrete solution, bounds for the discretization error, and guidance for the development of an efficient multigrid solver for the resulting discrete problem. To guarantee the accuracy of the discrete solution for diffusive regimes, a scaling transformation is applied to the transport operator prior to the discretization. The key result is the proof of the V-ellipticity and continuity of the scaled least-squares bilinear form with constants that are independent of the total cross section and the absorption cross section. For a variety of least-squares finite-element discretizations this leads to error bounds that remain valid in diffusive regimes. Moreover, for problems in slab geometry a full multigrid solver is presented with V(1, 1)-cycle convergence rates approximately equal to 0.1, independent of the size of the total cross section and the absorption cross section.

  10. Direct Neutron Capture Calculations with Covariant Density Functional Theory Inputs

    NASA Astrophysics Data System (ADS)

    Zhang, Shi-Sheng; Peng, Jin-Peng; Smith, Michael S.; Arbanas, Goran; Kozub, Ray L.

    2014-09-01

    Predictions of direct neutron capture are of vital importance for simulations of nucleosynthesis in supernovae, merging neutron stars, and other astrophysical environments. We calculate the direct capture cross sections for E1 transitions using nuclear structure information from a covariant density functional theory as input for the FRESCO coupled-channels reaction code. We find good agreement of our predictions with experimental cross section data on the double closed-shell targets 16O, 48Ca, and 90Zr, and the exotic nucleus 36S. Extensions of the technique for unstable nuclei and for large-scale calculations will be discussed. Predictions of direct neutron capture are of vital importance for simulations of nucleosynthesis in supernovae, merging neutron stars, and other astrophysical environments. We calculate the direct capture cross sections for E1 transitions using nuclear structure information from a covariant density functional theory as input for the FRESCO coupled-channels reaction code. We find good agreement of our predictions with experimental cross section data on the double closed-shell targets 16O, 48Ca, and 90Zr, and the exotic nucleus 36S. Extensions of the technique for unstable nuclei and for large-scale calculations will be discussed. Supported by the U.S. Dept. of Energy, Office of Nuclear Physics.

  11. Testing general metric theories of gravity with bursting neutron stars

    SciTech Connect

    Psaltis, Dimitrios

    2008-03-15

    I show that several observable properties of bursting neutron stars in metric theories of gravity can be calculated using only conservation laws, Killing symmetries, and the Einstein equivalence principle, without requiring the validity of the general relativistic field equations. I calculate, in particular, the gravitational redshift of a surface atomic line, the touchdown luminosity of a radius-expansion burst, which is believed to be equal to the Eddington critical luminosity, and the apparent surface area of a neutron star as measured during the cooling tails of bursts. I show that, for a general metric theory of gravity, the apparent surface area of a neutron star depends on the coordinate radius of the stellar surface and on its gravitational redshift in the exact same way as in general relativity. On the other hand, the Eddington critical luminosity depends also on an additional parameter that measures the degree to which the general relativistic field equations are satisfied. These results can be used in conjunction with current and future high-energy observations of bursting neutron stars to test general relativity in the strong-field regime.

  12. Universal Charge Diffusion and the Butterfly Effect in Holographic Theories

    NASA Astrophysics Data System (ADS)

    Blake, Mike

    2016-08-01

    We study charge diffusion in holographic scaling theories with a particle-hole symmetry. We show that these theories have a universal regime in which the diffusion constant is given by Dc=C vB2/(2 π T ), where vB is the velocity of the butterfly effect. The constant of proportionality C depends only on the scaling exponents of the infrared theory. Our results suggest an unexpected connection between transport at strong coupling and quantum chaos.

  13. Neutron Diffuse Reflectometry of Magnetic Thin Films with a 3He Analyzer

    NASA Astrophysics Data System (ADS)

    Chen, Wangchun; O'Donovan, Kevin; Borchers, Julie

    2005-03-01

    Polarized neutron reflectometry (PNR) is a powerful probe that characterizes the magnetization depth profile and magnetic domains in magnetic thin films. Although the conventionally used supermirrors are well-matched for specular PNR, they have limited angular acceptance and hence are impractical for complete characterization of the magnetic off-specular scattering where polarization analysis for diffusely reflected neutrons is required. Polarized ^3He gas, produced by optical pumping, can be used to polarize or analyze neutron beams because of the strong spin dependence of the neutron absorption cross section for ^3He. Here we report efficient polarization analysis of diffusely reflected neutrons in a reflectometry geometry using a polarized ^3He analyzer in conjunction with a position-sensitive detector (PSD). We obtained spin-resolved two-dimensional Qx-Qz reciprocal space maps for a patterned array of Co antidots in both the saturated and the demagnetized states. The preliminary results for a patterned amorphous bilayer, Gd40Fe60/ Tb55Fe45, measured with a ^3He analyzer and a PSD will also be discussed. Using the spin exchange optical pumping method we have achieved record high ^3He polarizations of 76% on the neutron beam line where we measured an initial analyzing efficiency of 0.97 and a neutron transmission for the desired spin state of 0.45.

  14. Dynamic theory of neutron diffraction from a moving grating

    SciTech Connect

    Bushuev, V. A.; Frank, A. I.; Kulin, G. V.

    2016-01-15

    A multiwave dynamic theory of diffraction of ultracold neutrons from a moving phase grating has been developed in the approximation of coupled slowly varying amplitudes of wavefunctions. The effect of the velocity, period, and height of grooves of the grating, as well as the spectral angular distribution of the intensity of incident neurons, on the discrete energy spectrum and the intensity of diffraction reflections of various orders has been analyzed.

  15. Theory of neutron scattering by electrons in magnetic materials

    NASA Astrophysics Data System (ADS)

    Lovesey, S. W.

    2015-10-01

    A theory of neutron scattering by magnetic materials is reviewed with emphasis on the use of electronic multipoles that have universal appeal, because they are amenable to calculation and appear in theories of many other experimental techniques. The conventional theory of magnetic neutron scattering, which dates back to Schwinger (1937 Phys. Rev. 51 544) and Trammell (1953 Phys. Rev. 92 1387), yields an approximation for the scattering amplitude in terms of magnetic dipoles formed with the spin (S) and orbital angular momentum (L) of valence electrons. The so-called dipole-approximation has been widely adopted by researchers during the past few decades that has seen neutron scattering develop to its present status as the method of choice for investigations of magnetic structure and excitations. Looking beyond the dipole-approximation, however, reveals a wealth of additional information about electronic degrees of freedom conveniently encapsulated in magnetic multipoles. In this language, the dipole-approximation retains electronic axial dipoles, S and L. At the same level of approximation are polar dipoles—called anapoles or toroidal dipoles—allowed in the absence of a centre of inversion symmetry. Anapoles are examples of magneto-electric multipoles, time-odd and parity-odd irreducible tensors, that have come to the fore as signatures of electronic complexity in materials.

  16. THEORY OF DIFFUSION IN ORDERING ALLOYS

    DTIC Science & Technology

    interstitial atoms through the interstices Diffusion of interstitial atoms in alloys with a body - centered cubic lattice Diffusion of...sites of the alloy The case of an alloy with body - centered cubic lattic structure The case of an alloy with a face-centered cubic lattic

  17. An integral equation arising in two group neutron transport theory

    NASA Astrophysics Data System (ADS)

    Cassell, J. S.; Williams, M. M. R.

    2003-07-01

    An integral equation describing the fuel distribution necessary to maintain a flat flux in a nuclear reactor in two group transport theory is reduced to the solution of a singular integral equation. The formalism developed enables the physical aspects of the problem to be better understood and its relationship with the corresponding diffusion theory model is highlighted. The integral equation is solved by reducing it to a non-singular Fredholm equation which is then evaluated numerically.

  18. Multidimensional reaction rate theory with anisotropic diffusion.

    PubMed

    Berezhkovskii, Alexander M; Szabo, Attila; Greives, Nicholas; Zhou, Huan-Xiang

    2014-11-28

    An analytical expression is derived for the rate constant that describes diffusive transitions between two deep wells of a multidimensional potential. The expression, in contrast to the Kramers-Langer formula for the rate constant, is valid even when the diffusion is highly anisotropic. Our approach is based on a variational principle for the reactive flux and uses a trial function for the splitting probability or commitor. The theoretical result is validated by Brownian dynamics simulations.

  19. Extreme neutron stars from Extended Theories of Gravity

    SciTech Connect

    Astashenok, Artyom V.; Capozziello, Salvatore; Odintsov, Sergei D. E-mail: capozziello@na.infn.it

    2015-01-01

    We discuss neutron stars with strong magnetic mean fields in the framework of Extended Theories of Gravity. In particular, we take into account models derived from f(R) and f(G) extensions of General Relativity where functions of the Ricci curvature invariant R and the Gauss-Bonnet invariant G are respectively considered. Dense matter in magnetic mean field, generated by magnetic properties of particles, is described by assuming a model with three meson fields and baryons octet. As result, the considerable increasing of maximal mass of neutron stars can be achieved by cubic corrections in f(R) gravity. In principle, massive stars with M > 4M{sub ☉} can be obtained. On the other hand, stable stars with high strangeness fraction (with central densities ρ{sub c} ∼ 1.5–2.0 GeV/fm{sup 3}) are possible considering quadratic corrections of f(G) gravity. The magnetic field strength in the star center is of order 6–8 × 10{sup 18} G. In general, we can say that other branches of massive neutron stars are possible considering the extra pressure contributions coming from gravity extensions. Such a feature can constitute both a probe for alternative theories and a way out to address anomalous self-gravitating compact systems.

  20. Lambda modes of the neutron diffusion equation in hexagonal geometry

    SciTech Connect

    Barrachina, T.; Ginestar, D.; Verdu, G.

    2006-07-01

    A nodal collocation method is proposed to compute the dominant Lambda modes of nuclear reactor core with a hexagonal geometry. This method is based on a triangular mesh and assumes that the neutronic flux can be approximated as a finite expansion in terms of Dubiner's polynomials. The method transforms the initial differential eigenvalue problem into a generalized algebraic one, from which the dominant modes of the reactor can be computed. The performance of the method is tested with two benchmark problems. (authors)

  1. Possible theoretical explanations for occasional days of non-field-aligned diffusion at neutron monitor energies

    NASA Technical Reports Server (NTRS)

    Forman, M. A.

    1975-01-01

    It has been shown previously (Anath et al., 1973 and Kane, 1974) that 20 to 25% of days, the diffusion component of the cosmic-ray neutron diurnal anisotropy is directed more than 30 degrees away from the ecliptic projection of the interplanetary magnetic field averaged over the same 24 hours. A number of explanations for this deviation are discussed and it is concluded that transverse gradient drifts due to gradients perpendicular to the ecliptic are likely, that diurnal variations in the diffusion component of the neutron anisotropy may affect results from single stations and that the 24 hour mean interplanetary magnetic field may not be the field appropriate to the streaming equation at neutron monitor energies.

  2. Possible theoretical explanations for occasional days of non-field-aligned diffusion at neutron monitor energies

    NASA Technical Reports Server (NTRS)

    Forman, M. A.

    1975-01-01

    It has been shown previously (Anath et al., 1973 and Kane, 1974) that 20 to 25% of days, the diffusion component of the cosmic-ray neutron diurnal anisotropy is directed more than 30 degrees away from the ecliptic projection of the interplanetary magnetic field averaged over the same 24 hours. A number of explanations for this deviation are discussed and it is concluded that transverse gradient drifts due to gradients perpendicular to the ecliptic are likely, that diurnal variations in the diffusion component of the neutron anisotropy may affect results from single stations and that the 24 hour mean interplanetary magnetic field may not be the field appropriate to the streaming equation at neutron monitor energies.

  3. Direct measurement of hydrogen dislocation pipe diffusion in deformed polycrystalline Pd using quasielastic neutron scattering.

    PubMed

    Heuser, Brent J; Trinkle, Dallas R; Jalarvo, Niina; Serio, Joseph; Schiavone, Emily J; Mamontov, Eugene; Tyagi, Madhusudan

    2014-07-11

    The temperature-dependent diffusivity D(T) of hydrogen solute atoms trapped at dislocations-dislocation pipe diffusion of hydrogen-in deformed polycrystalline PdH(x) (x∼10(-3)  [H]/[Pd]) has been quantified with quasielastic neutron scattering between 150 and 400 K. We observe diffusion coefficients for trapped hydrogen elevated by one to two orders of magnitude above bulk diffusion. Arrhenius diffusion behavior has been observed for dislocation pipe diffusion and regular bulk diffusion, the latter in well-annealed polycrystalline Pd. For regular bulk diffusion of hydrogen in Pd we find D(T)=D(0)exp(-E(a)/kT)=0.005exp(-0.23  eV/kT)  cm(2)/s, in agreement with the known diffusivity of hydrogen in Pd. For hydrogen dislocation pipe diffusion we find D(T)≃10(-5)exp(-E(a)/kT)  cm(2)/s, where E(a)=0.042 and 0.083 eV for concentrations of 0.52×10(-3) and 1.13×10(-3)[H]/[Pd], respectively. Ab initio computations provide a physical basis for the pipe diffusion pathway and confirm the reduced barrier height.

  4. Diffusion of water in nano-porous polyamide membranes: Quasielastic neutron scattering study

    NASA Astrophysics Data System (ADS)

    Sharma, V. K.; Mitra, S.; Singh, P.; Jurányi, F.; Mukhopadhyay, R.

    2010-10-01

    Dynamics of water sorbed in a reverse osmosis polyamide membrane (ROPM) as studied by quasielastic neutron scattering (QENS) is reported here. The trimesoylchloride-m-phenylene diamine based ROPM is synthesized by interfacial polymerization technique. QENS data indicates that translational motion of water confined in ROPM gets modified compared to bulk water whereas rotational motion remains unaltered. Translational motion of water in ROPM is found to follow random jump diffusion with lower diffusivity compared to bulk water. Translational diffusivity does not show the Arrhenius behaviour.

  5. Determination of wax deposition and corrosion in pipelines by neutron back diffusion collimation and neutron capture gamma rays.

    PubMed

    Abdul-Majid, Samir

    2013-04-01

    Wax deposition in pipelines can be very costly for plant operation in oil industry. New techniques are needed for allocation and thickness determination of wax deposits. The timely removal of wax can make large saving in operational cost. Neutron back diffusion and neutron capture gamma rays were used in this study to measure paraffin, asphalt and polyethylene deposition thicknesses inside pipes and to enable simultaneous determination of scale and pipe corrosion. It was possible to determine a thickness change of less than one mm in 2 min. It was also possible to detect localized scale from a small region of the pipe of approximately 2 cm in diameter. Although experiments were performed in lab, the system can be made portable for field applications. Copyright © 2013 Elsevier Ltd. All rights reserved.

  6. Computation of diffuse scattering arising from one-phonon excitations in a neutron time-of-flight single-crystal Laue diffraction experiment

    PubMed Central

    Gutmann, Matthias J.; Graziano, Gabriella; Mukhopadhyay, Sanghamitra; Refson, Keith; von Zimmerman, Martin

    2015-01-01

    Direct phonon excitation in a neutron time-of-flight single-crystal Laue diffraction experiment has been observed in a single crystal of NaCl. At room temperature both phonon emission and excitation leave characteristic features in the diffuse scattering and these are well reproduced using ab initio phonons from density functional theory (DFT). A measurement at 20 K illustrates the effect of thermal population of the phonons, leaving the features corresponding to phonon excitation and strongly suppressing the phonon annihilation. A recipe is given to compute these effects combining DFT results with the geometry of the neutron experiment. PMID:26306090

  7. VENTURE/PC manual: A multidimensional multigroup neutron diffusion code system

    SciTech Connect

    Shapiro, A.; Huria, H.C.; Cho, K.W. )

    1991-12-01

    VENTURE/PC is a recompilation of part of the Oak Ridge BOLD VENTURE code system, which will operate on an IBM PC or compatible computer. Neutron diffusion theory solutions are obtained for multidimensional, multigroup problems. This manual contains information associated with operating the code system. The purpose of the various modules used in the code system, and the input for these modules are discussed. The PC code structure is also given. Version 2 included several enhancements not given in the original version of the code. In particular, flux iterations can be done in core rather than by reading and writing to disk, for problems which allow sufficient memory for such in-core iterations. This speeds up the iteration process. Version 3 does not include any of the special processors used in the previous versions. These special processors utilized formatted input for various elements of the code system. All such input data is now entered through the Input Processor, which produces standard interface files for the various modules in the code system. In addition, a Standard Interface File Handbook is included in the documentation which is distributed with the code, to assist in developing the input for the Input Processor.

  8. VENTURE/PC manual: A multidimensional multigroup neutron diffusion code system. Version 3

    SciTech Connect

    Shapiro, A.; Huria, H.C.; Cho, K.W.

    1991-12-01

    VENTURE/PC is a recompilation of part of the Oak Ridge BOLD VENTURE code system, which will operate on an IBM PC or compatible computer. Neutron diffusion theory solutions are obtained for multidimensional, multigroup problems. This manual contains information associated with operating the code system. The purpose of the various modules used in the code system, and the input for these modules are discussed. The PC code structure is also given. Version 2 included several enhancements not given in the original version of the code. In particular, flux iterations can be done in core rather than by reading and writing to disk, for problems which allow sufficient memory for such in-core iterations. This speeds up the iteration process. Version 3 does not include any of the special processors used in the previous versions. These special processors utilized formatted input for various elements of the code system. All such input data is now entered through the Input Processor, which produces standard interface files for the various modules in the code system. In addition, a Standard Interface File Handbook is included in the documentation which is distributed with the code, to assist in developing the input for the Input Processor.

  9. Fast oxygen diffusion in bismuth oxide probed by quasielastic neutron scattering

    DOE PAGES

    Mamontov, Eugene

    2016-09-24

    In this paper, we present the first, to our knowledge, study of solid state oxygen translational diffusion by quasielastic neutron scattering. Such studies in the past might have been precluded by relatively low diffusivities of oxygen anions in the temperature range amenable to neutron scattering experiments. To explore the potential of the quasielastic scattering technique, which can deduce atomic diffusion jump length of oxygen anions through the momentum transfer dependence of the scattering signal, we have selected the fastest known oxygen conductor, bismuth oxide. Finally, we have found the oxygen anion jump length in excellent agreement with the nearest oxygen-vacancymore » distance in the anion sublattice of the fluorite-related structure of bismuth oxide.« less

  10. Fast oxygen diffusion in bismuth oxide probed by quasielastic neutron scattering

    SciTech Connect

    Mamontov, Eugene

    2016-09-24

    In this paper, we present the first, to our knowledge, study of solid state oxygen translational diffusion by quasielastic neutron scattering. Such studies in the past might have been precluded by relatively low diffusivities of oxygen anions in the temperature range amenable to neutron scattering experiments. To explore the potential of the quasielastic scattering technique, which can deduce atomic diffusion jump length of oxygen anions through the momentum transfer dependence of the scattering signal, we have selected the fastest known oxygen conductor, bismuth oxide. Finally, we have found the oxygen anion jump length in excellent agreement with the nearest oxygen-vacancy distance in the anion sublattice of the fluorite-related structure of bismuth oxide.

  11. Stability analysis of nonlinear two-grid method for multigroup neutron diffusion problems

    NASA Astrophysics Data System (ADS)

    Anistratov, Dmitriy Y.; Cornejo, Luke R.; Jones, Jesse P.

    2017-10-01

    We present theoretical analysis of a nonlinear acceleration method for solving multigroup neutron diffusion problems. This method is formulated with two energy grids that are defined by (i) fine-energy groups structure and (ii) coarse grid with just a single energy group. The coarse-grid equations are derived by averaging of the multigroup diffusion equations over energy. The method uses a nonlinear prolongation operator. We perform stability analysis of iteration algorithms for inhomogeneous (fixed-source) and eigenvalue neutron diffusion problems. To apply Fourier analysis the equations of the method are linearized about solutions of infinite-medium problems. The developed analysis enables us to predict convergence properties of this two-grid method in different types of problems. Numerical results of problems in 2D Cartesian geometry are presented to confirm theoretical predictions.

  12. Fast oxygen diffusion in bismuth oxide probed by quasielastic neutron scattering

    SciTech Connect

    Mamontov, Eugene

    2016-09-24

    In this paper, we present the first, to our knowledge, study of solid state oxygen translational diffusion by quasielastic neutron scattering. Such studies in the past might have been precluded by relatively low diffusivities of oxygen anions in the temperature range amenable to neutron scattering experiments. To explore the potential of the quasielastic scattering technique, which can deduce atomic diffusion jump length of oxygen anions through the momentum transfer dependence of the scattering signal, we have selected the fastest known oxygen conductor, bismuth oxide. Finally, we have found the oxygen anion jump length in excellent agreement with the nearest oxygen-vacancy distance in the anion sublattice of the fluorite-related structure of bismuth oxide.

  13. Applying Diffusion of Innovation Theory to Intervention Development

    PubMed Central

    Dearing, James W.

    2010-01-01

    Few social science theories have a history of conceptual and empirical study as long as does the diffusion of innovations. The robustness of this theory derives from the many disciplines and fields of study in which diffusion has been studied, from the international richness of these studies, and from the variety of new ideas, practices, programs, and technologies that have been the objects of diffusion research. Early theorizing from the beginning of the 20th century was gradually displaced by post hoc empirical research that described and explained diffusion processes. By the 1950s, diffusion researchers had begun to apply the collective knowledge learned about naturalistic diffusion in tests of process interventions to affect the spread of innovations. Now, this purposive objective has given form to a science of dissemination in which evidence-based practices are designed a priori not just to result in internal validity but to increase the likelihood that external validity and diffusion both are more likely to result. Here, I review diffusion theory and focus on seven concepts—intervention attributes, intervention clusters, demonstration projects, societal sectors, reinforcing contextual conditions, opinion leadership, and intervention adaptation—with potential for accelerating the spread of evidence-based practices, programs, and policies in the field of social work. PMID:20976022

  14. Applying Diffusion of Innovation Theory to Intervention Development.

    PubMed

    Dearing, James W

    2009-09-01

    Few social science theories have a history of conceptual and empirical study as long as does the diffusion of innovations. The robustness of this theory derives from the many disciplines and fields of study in which diffusion has been studied, from the international richness of these studies, and from the variety of new ideas, practices, programs, and technologies that have been the objects of diffusion research. Early theorizing from the beginning of the 20th century was gradually displaced by post hoc empirical research that described and explained diffusion processes. By the 1950s, diffusion researchers had begun to apply the collective knowledge learned about naturalistic diffusion in tests of process interventions to affect the spread of innovations. Now, this purposive objective has given form to a science of dissemination in which evidence-based practices are designed a priori not just to result in internal validity but to increase the likelihood that external validity and diffusion both are more likely to result. Here, I review diffusion theory and focus on seven concepts-intervention attributes, intervention clusters, demonstration projects, societal sectors, reinforcing contextual conditions, opinion leadership, and intervention adaptation-with potential for accelerating the spread of evidence-based practices, programs, and policies in the field of social work.

  15. Hydrodynamic theory of diffusion in two-temperature multicomponent plasmas

    SciTech Connect

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

    1995-12-31

    Detailed numerical simulations of multicomponent plasmas require tractable expressions for species diffusion fluxes, which must be consistent with the given plasma current density J{sub q} to preserve local charge neutrality. The common situation in which J{sub q} = 0 is referred to as ambipolar diffusion. The use of formal kinetic theory in this context leads to results of formidable complexity. We derive simple tractable approximations for the diffusion fluxes in two-temperature multicomponent plasmas by means of a generalization of the hydrodynamical approach used by Maxwell, Stefan, Furry, and Williams. The resulting diffusion fluxes obey generalized Stefan-Maxwell equations that contain driving forces corresponding to ordinary, forced, pressure, and thermal diffusion. The ordinary diffusion fluxes are driven by gradients in pressure fractions rather than mole fractions. Simplifications due to the small electron mass are systematically exploited and lead to a general expression for the ambipolar electric field in the limit of infinite electrical conductivity. We present a self-consistent effective binary diffusion approximation for the diffusion fluxes. This approximation is well suited to numerical implementation and is currently in use in our LAVA computer code for simulating multicomponent thermal plasmas. Applications to date include a successful simulation of demixing effects in an argon-helium plasma jet, for which selected computational results are presented. Generalizations of the diffusion theory to finite electrical conductivity and nonzero magnetic field are currently in progress.

  16. Neutron supermirrors: an accurate theory for layer thickness computation

    NASA Astrophysics Data System (ADS)

    Bray, Michael

    2001-11-01

    We present a new theory for the computation of Super-Mirror stacks, using accurate formulas derived from the classical optics field. Approximations are introduced into the computation, but at a later stage than existing theories, providing a more rigorous treatment of the problem. The final result is a continuous thickness stack, whose properties can be determined at the outset of the design. We find that the well-known fourth power dependence of number of layers versus maximum angle is (of course) asymptotically correct. We find a formula giving directly the relation between desired reflectance, maximum angle, and number of layers (for a given pair of materials). Note: The author of this article, a classical opticist, has limited knowledge of the Neutron world, and begs forgiveness for any shortcomings, erroneous assumptions and/or misinterpretation of previous authors' work on the subject.

  17. Beyond the mixing-length theory - A turbulent diffusivity approach

    NASA Astrophysics Data System (ADS)

    Unno, W.

    The use of single mode theory and Xiong's (1979, 1981) theory is considered for approximating the dynamics of convection. In the largest eddy limit, the simulation of turbulent convection is reduced to Xiong's nonlocal mixing-length theory, with application to the construction of stellar convection zones. The spectral theory is valid for large wave numbers and provides correct estimates for the eddy diffusivities. Using nonlinear convection theory, the single mode simulation with an effective Reynolds number of about 10 is shown to correctly simulate the dynamics of large scale flow. It is noted that the single mode simulation also has application to the study of the hydrodynamical properties of steller convection zones.

  18. GPU-accelerated 3D neutron diffusion code based on finite difference method

    SciTech Connect

    Xu, Q.; Yu, G.; Wang, K.

    2012-07-01

    Finite difference method, as a traditional numerical solution to neutron diffusion equation, although considered simpler and more precise than the coarse mesh nodal methods, has a bottle neck to be widely applied caused by the huge memory and unendurable computation time it requires. In recent years, the concept of General-Purpose computation on GPUs has provided us with a powerful computational engine for scientific research. In this study, a GPU-Accelerated multi-group 3D neutron diffusion code based on finite difference method was developed. First, a clean-sheet neutron diffusion code (3DFD-CPU) was written in C++ on the CPU architecture, and later ported to GPUs under NVIDIA's CUDA platform (3DFD-GPU). The IAEA 3D PWR benchmark problem was calculated in the numerical test, where three different codes, including the original CPU-based sequential code, the HYPRE (High Performance Pre-conditioners)-based diffusion code and CITATION, were used as counterpoints to test the efficiency and accuracy of the GPU-based program. The results demonstrate both high efficiency and adequate accuracy of the GPU implementation for neutron diffusion equation. A speedup factor of about 46 times was obtained, using NVIDIA's Geforce GTX470 GPU card against a 2.50 GHz Intel Quad Q9300 CPU processor. Compared with the HYPRE-based code performing in parallel on an 8-core tower server, the speedup of about 2 still could be observed. More encouragingly, without any mathematical acceleration technology, the GPU implementation ran about 5 times faster than CITATION which was speeded up by using the SOR method and Chebyshev extrapolation technique. (authors)

  19. Theory of attached and lifted diffusion flames

    NASA Astrophysics Data System (ADS)

    Wichman, Indrek S.; Ramadan, Bassem

    1998-12-01

    Diffusion flame (DF) attachment and liftoff are examined, leading to (1) explanations of the origins of previous, successful empirical correlations; (2) the discovery of multiple lifting regimes. The latter includes a very slow flow regime, a slow-to-moderate flow regime, and a moderate-to-fast flow regime. Formulas for liftoff height (l̂g) and characteristic flame tip breadth (l̂r) are developed from a combination of the differential and integral form of the conservation equations. These formulas are compared with numerical solutions of the same equations.

  20. The neutron-gamma Feynman variance to mean approach: Gamma detection and total neutron-gamma detection (theory and practice)

    NASA Astrophysics Data System (ADS)

    Chernikova, Dina; Axell, Kåre; Avdic, Senada; Pázsit, Imre; Nordlund, Anders; Allard, Stefan

    2015-05-01

    Two versions of the neutron-gamma variance to mean (Feynman-alpha method or Feynman-Y function) formula for either gamma detection only or total neutron-gamma detection, respectively, are derived and compared in this paper. The new formulas have particular importance for detectors of either gamma photons or detectors sensitive to both neutron and gamma radiation. If applied to a plastic or liquid scintillation detector, the total neutron-gamma detection Feynman-Y expression corresponds to a situation where no discrimination is made between neutrons and gamma particles. The gamma variance to mean formulas are useful when a detector of only gamma radiation is used or when working with a combined neutron-gamma detector at high count rates. The theoretical derivation is based on the Chapman-Kolmogorov equation with the inclusion of general reactions and corresponding intensities for neutrons and gammas, but with the inclusion of prompt reactions only. A one energy group approximation is considered. The comparison of the two different theories is made by using reaction intensities obtained in MCNPX simulations with a simplified geometry for two scintillation detectors and a 252Cf-source. In addition, the variance to mean ratios, neutron, gamma and total neutron-gamma are evaluated experimentally for a weak 252Cf neutron-gamma source, a 137Cs random gamma source and a 22Na correlated gamma source. Due to the focus being on the possibility of using neutron-gamma variance to mean theories for both reactor and safeguards applications, we limited the present study to the general analytical expressions for Feynman-alpha formulas.

  1. Dynamics of silver photo-diffusion into Ge-chalcogenide films: time-resolved neutron reflectometry

    NASA Astrophysics Data System (ADS)

    Sakaguchi, Y.; Asaoka, H.; Uozumi, Y.; Kawakita, Y.; Ito, T.; Kubota, M.; Yamazaki, D.; Soyama, K.; Ailavajhala, M.; Latif, M. R.; Wolf, K.; Mitkova, M.; Skoda, M. W. A.

    2015-06-01

    Silver diffuses into an amorphous (a-) chalcogenide layer while visible light illuminates Ag/a-chalcogenide films and neutron reflectometry is a suitable technique probing time evolution of the depth profiles without damaging the sample by the probe beam itself. In this paper, we report the results of time-resolved neutron reflectivity measurements of a-Ge40Se60/Ag/ Si films taken while the films are exposed to visible light. From the measurements, we found enormous changes in the neutron reflectivity profile, including a loss of total reflection region, with continuous illumination even after forming one homogeneous layer, which occurred about 50 min after starting illumination. At this stage, a clear off-specular scattering was observed by a linear detector and a surface roughness was observed with naked eyes.

  2. Field theory of propagating reaction-diffusion fronts

    SciTech Connect

    Escudero, C.

    2004-10-01

    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.

  3. Non-standard Fickian self-diffusion of isotopically pure boron observed by neutron reflectometry and depth profiling

    SciTech Connect

    Baker, S.M.; Wu, K.; Smith, G.S.; Hubbard, K.M.; Nastasi, M.; Downing, R.G.; Lamaze, G.P.

    1995-12-31

    Neutron reflectometry (NR) studies of thin films of amorphous {sup 11}B/{sup 10}B on silicon indicate that a non-standard form of Fickian diffusion occurs across the boron interface upon annealing. In order to verify this observation, the samples were examined by neutron depth profiling (NDP). Comparison of the results from models of a step function, standard Fickian diffusion and Fickian diffusion with a fixed composition at the interface were made and compared to the previous NR results. The diffusion constant resulting from the non-standard Fickian model for the NDP data differs slightly from that obtained from the commonly used Fickian diffusion model and is not inconsistent with the NR results. This finding suggests that more information regarding diffusion at interfaces can be gained from these higher resolution neutron scattering techniques.

  4. Understanding diffusion theory and Fick's law through food and cooking.

    PubMed

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

    2015-09-01

    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 theory and Fick's first law. These exercises are part of a 10-wk undergraduate course that uses food and cooking to teach fundamental concepts in physiology and biophysics to students, including nonscience majors. Consistent demonstration of practical applications in a classroom setting has the potential to fundamentally change how students view the role of science in their lives (15).

  5. Determination of self-diffusion coefficients by quasielastic neutron scattering measurements of levitated Ni droplets

    NASA Astrophysics Data System (ADS)

    Meyer, A.; Stüber, S.; Holland-Moritz, D.; Heinen, O.; Unruh, T.

    2008-03-01

    Conventional techniques to measure diffusion coefficients in liquid metals and alloys are hampered by buoyancy-driven convective fluid flow and chemical reactions of the liquids with container material. To overcome these obstacles we combined containerless processing via electromagnetic levitation with quasielastic neutron scattering. This combination allowed us to study the atomic self-motion in liquid nickel within a broad temperature range from 200K above to more than 200K below the melting point, in the metastable regime of an undercooled melt. Other than in liquid Sn the temperature dependence of the Ni self-diffusion coefficient is well described with an Arrhenius law.

  6. Nanoscale Structure in AgSbTe2 Determined by Diffuse Elastic Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Specht, E. D.; Ma, J.; Delaire, O.; Budai, J. D.; May, A. F.; Karapetrova, E. A.

    2015-06-01

    Diffuse elastic neutron scattering measurements have confirmed that AgSbTe2 has a hierarchical structure, with defects on length scales from nanometers to microns. While scattering from this mesoscale structure is consistent with previously proposed structures in which Ag and Sb order on a NaCl lattice, more diffuse scattering from nanoscale structures suggests a structural rearrangement in which hexagonal layers form a combination of ( ABC), ( ABA), and ( AAB) polytypes. Consequently, the AgCrSe2 structure is the best-fitting model for the local atomic arrangements.

  7. Artificial Neural Network Solutions of Slab-Geometry Neutron Diffusion Problems

    SciTech Connect

    Brantley, P.S.

    2000-06-12

    Artificial neural network (ANN) methods have been researched extensively within the nuclear community for applications in systems control, diagnostics, and signal processing. We consider here the use of multilayer perceptron ANNs as an alternative to finite-difference and finite-element methods for obtaining solutions to neutron diffusion problems. This work is based on a method proposed by van Milligen et. al. to obtain solutions of the differential equations arising in plasma physics applications. This ANN method has the potential advantage of yielding an accurate, differentiable approximation to the solution of diffusion problems at all points in the spatial domain.

  8. Applying nonlinear diffusion acceleration to the neutron transport k-Eigenvalue problem with anisotropic scattering

    DOE PAGES

    Willert, Jeffrey; Park, H.; Taitano, William

    2015-11-01

    High-order/low-order (or moment-based acceleration) algorithms have been used to significantly accelerate the solution to the neutron transport k-eigenvalue problem over the past several years. Recently, the nonlinear diffusion acceleration algorithm has been extended to solve fixed-source problems with anisotropic scattering sources. In this paper, we demonstrate that we can extend this algorithm to k-eigenvalue problems in which the scattering source is anisotropic and a significant acceleration can be achieved. Lastly, we demonstrate that the low-order, diffusion-like eigenvalue problem can be solved efficiently using a technique known as nonlinear elimination.

  9. Geometric Correction in Diffusive Limit of Neutron Transport Equation in 2D Convex Domains

    NASA Astrophysics Data System (ADS)

    Guo, Yan; Wu, Lei

    2017-10-01

    Consider the steady neutron transport equation with diffusive boundary condition. In Wu and Guo (Commun Math Phys 336:1473-1553, 2015) and Wu et al. (J Stat Phys 165:585-644, 2016), it was discovered that geometric correction is necessary for the Milne problem of Knudsen-layer construction in a disk or annulus. In this paper, we establish the diffusive limit for a 2D convex domain. Our contribution relies on novel weighted W^{1,∞} estimates for the Milne problem with geometric correction in the presence of a convex domain, as well as an L^{2m}-L^{∞} framework which yields stronger remainder estimates.

  10. Nanoscale structure in AgSbTe2 determined by diffuse elastic neutron scattering

    SciTech Connect

    Specht, Eliot D; Ma, Jie; Delaire, Olivier A; Budai, John D; May, Andrew F; Karapetrova, Evguenia A.

    2015-01-01

    Diffuse elastic neutron scattering measurements confirm that AgSbTe2 has a hierarchical structure, with defects on length scales from nanometers to microns. While scattering from mesoscale structure is consistent with previously-proposed structures in which Ag and Sb order on a NaCl lattice, more diffuse scattering from nanoscale structure suggests a structural rearrangement in which hexagonal layers form a combination of (ABC), (ABA), and (AAB) stacking sequences. The AgCrSe2 structure is the best-fitting model for the local atomic arrangements.

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

    NASA Astrophysics Data System (ADS)

    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 m 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

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

    PubMed

    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

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

    PubMed

    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.

  14. Neutron matter at zero temperature with an auxiliary field diffusion Monte Carlo method

    NASA Astrophysics Data System (ADS)

    Sarsa, A.; Fantoni, S.; Schmidt, K. E.; Pederiva, F.

    2003-08-01

    The recently developed auxiliary field diffusion Monte Carlo method is applied to compute the equation of state and the compressibility of neutron matter. By combining diffusion Monte Carlo method for the spatial degrees of freedom and auxiliary field Monte Carlo method to separate the spin-isospin operators, quantum Monte Carlo can be used to simulate the ground state of many-nucleon systems (A≲100). We use a path constraint to control the fermion sign problem. We have made simulations for realistic interactions, which include tensor and spin-orbit two-body potentials as well as three-nucleon forces. The Argonne v'8 and v'6 two-nucleon potentials plus the Urbana or Illinois three-nucleon potentials have been used in our calculations. We compare with fermion hypernetted chain results. We report on the results of a periodic box fermi hypernetted chain calculation, which is also used to estimate the finite size corrections to our quantum Monte Carlo simulations. Our auxiliary field diffusion Monte Carlo (AFDMC) results for v6 models of pure neutron matter are in reasonably good agreement with equivalent correlated basis function (CBF) calculations, providing energies per particle which are slightly lower than the CBF ones. However, the inclusion of the spin-orbit force leads to quite different results particularly at relatively high densities. The resulting equation of state from AFDMC calculations is harder than the one from previous Fermi hypernetted chain studies commonly used to determine the neutron star structure.

  15. Analysis of EBR-II neutron and photon physics by multidimensional transport-theory techniques

    SciTech Connect

    Jacqmin, R.P.; Finck, P.J.; Palmiotti, G.

    1994-03-01

    This paper contains a review of the challenges specific to the EBR-II core physics, a description of the methods and techniques which have been developed for addressing these challenges, and the results of some validation studies relative to power-distribution calculations. Numerical tests have shown that the VARIANT nodal code yields eigenvalue and power predictions as accurate as finite difference and discrete ordinates transport codes, at a small fraction of the cost. Comparisons with continuous-energy Monte Carlo results have proven that the errors introduced by the use of the diffusion-theory approximation in the collapsing procedure to obtain broad-group cross sections, kerma factors, and photon-production matrices, have a small impact on the EBR-II neutron/photon power distribution.

  16. Hydrogen diffusion in potassium intercalated graphite studied by quasielastic neutron scattering

    NASA Astrophysics Data System (ADS)

    Purewal, Justin; Keith, J. Brandon; Ahn, Channing C.; Brown, Craig M.; Tyagi, Madhusudan; Fultz, Brent

    2012-12-01

    The graphite intercalation compound KC24 adsorbs hydrogen gas at low temperatures up to a maximum stoichiometry of KC24(H2)2, with a differential enthalpy of adsorption of approximately -9 kJ mol-1. The hydrogen molecules and potassium atoms form a two-dimensional condensed phase between the graphite layers. Steric barriers and strong adsorption potentials are expected to strongly hinder hydrogen diffusion within the host KC24 structure. In this study, self-diffusion in a KC24(H2)0.5 sample is measured experimentally by quasielastic neutron scattering and compared to values from molecular dynamics simulations. Self-diffusion coefficients are determined by fits of the experimental spectra to a honeycomb net diffusion model and found to agree well with the simulated values. The experimental H2 diffusion coefficients in KC24 vary from 3.6 × 10-9 m2 s-1 at 80 K to 8.5 × 10-9 m2 s-1 at 110 K. The measured diffusivities are roughly an order of magnitude lower that those observed on carbon adsorbents, but compare well with the rate of hydrogen self-diffusion in molecular sieve zeolites.

  17. Hydrogen diffusion in potassium intercalated graphite studied by quasielastic neutron scattering.

    PubMed

    Purewal, Justin; Keith, J Brandon; Ahn, Channing C; Brown, Craig M; Tyagi, Madhusudan; Fultz, Brent

    2012-12-14

    The graphite intercalation compound KC(24) adsorbs hydrogen gas at low temperatures up to a maximum stoichiometry of KC(24)(H(2))(2), with a differential enthalpy of adsorption of approximately -9 kJ mol(-1). The hydrogen molecules and potassium atoms form a two-dimensional condensed phase between the graphite layers. Steric barriers and strong adsorption potentials are expected to strongly hinder hydrogen diffusion within the host KC(24) structure. In this study, self-diffusion in a KC(24)(H(2))(0.5) sample is measured experimentally by quasielastic neutron scattering and compared to values from molecular dynamics simulations. Self-diffusion coefficients are determined by fits of the experimental spectra to a honeycomb net diffusion model and found to agree well with the simulated values. The experimental H(2) diffusion coefficients in KC(24) vary from 3.6 × 10(-9) m(2) s(-1) at 80 K to 8.5 × 10(-9) m(2) s(-1) at 110 K. The measured diffusivities are roughly an order of magnitude lower that those observed on carbon adsorbents, but compare well with the rate of hydrogen self-diffusion in molecular sieve zeolites.

  18. First-principles multiple-barrier diffusion theory. The case study of interstitial diffusion in CdTe

    SciTech Connect

    Yang, Ji -Hui; Park, Ji -Sang; Kang, Joongoo; Wei, Su -Huai

    2015-02-17

    The diffusion of particles in solid-state materials generally involves several sequential thermal-activation processes. However, presently, diffusion coefficient theory only deals with a single barrier, i.e., it lacks an accurate description to deal with multiple-barrier diffusion. Here, we develop a general diffusion coefficient theory for multiple-barrier diffusion. Using our diffusion theory and first-principles calculated hopping rates for each barrier, we calculate the diffusion coefficients of Cd, Cu, Te, and Cl interstitials in CdTe for their full multiple-barrier diffusion pathways. As a result, we found that the calculated diffusivity agrees well with the experimental measurement, thus justifying our theory, which is general for many other systems.

  19. First-principles multiple-barrier diffusion theory. The case study of interstitial diffusion in CdTe

    DOE PAGES

    Yang, Ji -Hui; Park, Ji -Sang; Kang, Joongoo; ...

    2015-02-17

    The diffusion of particles in solid-state materials generally involves several sequential thermal-activation processes. However, presently, diffusion coefficient theory only deals with a single barrier, i.e., it lacks an accurate description to deal with multiple-barrier diffusion. Here, we develop a general diffusion coefficient theory for multiple-barrier diffusion. Using our diffusion theory and first-principles calculated hopping rates for each barrier, we calculate the diffusion coefficients of Cd, Cu, Te, and Cl interstitials in CdTe for their full multiple-barrier diffusion pathways. As a result, we found that the calculated diffusivity agrees well with the experimental measurement, thus justifying our theory, which is generalmore » for many other systems.« less

  20. Finite gyroradius corrections in the theory of perpendicular diffusion 1. Suppressed velocity diffusion

    NASA Astrophysics Data System (ADS)

    Shalchi, A.

    2015-09-01

    A fundamental problem in plasma physics, space science, and astrophysics is the transport of energetic particles interacting with stochastic magnetic fields. In particular the motion of particles across a large scale magnetic field is difficult to describe analytically. However, progress has been achieved in the recent years due to the development of the unified non-linear transport theory which can be used to describe magnetic field line diffusion as well as perpendicular diffusion of energetic particles. The latter theory agrees very well with different independently performed test-particle simulations. However, the theory is still based on different approximations and assumptions. In the current article we extend the theory by taking into account the finite gyroradius of the particle motion and calculate corrections in different asymptotic limits. We consider different turbulence models as examples such as the slab model, noisy slab turbulence, and the two-dimensional model. Whereas there are no finite gyroradius corrections for slab turbulence, the perpendicular diffusion coefficient is reduced in the other two cases. The matter investigated in this article is also related to the parameter "a2 " occurring in non-linear diffusion theories.

  1. Generalized rotational diffusion with a finite collision duration: Semiclassical theory

    SciTech Connect

    Kalmykov, Yu.P.; Titov, S.V.

    1995-12-01

    The generalized quantum analog of a J-diffusion model is used for calculation of the complex dielectric susceptibility of an ensemble of noninteracting polar molecules, taking into account the finite duration of molecular collisions. The theory is compared with the experimental data on the far-infrared absorption spectra of the HCl and DCl molecules in a nonpolar solvent. 19 refs., 3 figs.

  2. Self-diffusion and microscopic dynamics in a gold-silicon liquid investigated with quasielastic neutron scattering

    SciTech Connect

    Evenson, Zach; Yang, Fan; Meyer, Andreas; Simeoni, Giovanna G.

    2016-03-21

    We use incoherent quasielastic neutron scattering to study the atomic dynamics of gold in a eutectic Au{sub 81}Si{sub 19} melt. Despite the glass-forming nature of this system, the gold self-diffusivity displays an Arrhenius behavior with a low activation energy characteristic of simple liquids. At high temperatures, long-range transport of gold atoms is well described by hydrodynamic theory with a simple exponential decay of the self-correlation function. On cooling towards the melting temperature, structural relaxation crosses over to a highly stretched exponential behavior. This suggests the onset of a heterogeneous dynamics, even in the equilibrium melt, and is indicative of a very fragile liquid.

  3. Diffusion of lithium-6 isotopes in lithium aluminate ceramics using neutron depth profiling

    NASA Astrophysics Data System (ADS)

    McWhinney, Hylton G.; James, William D.; Schweikert, Emile A.; Williams, John R.; Hollenberg, Glen; Welsh, John; Sereatan, Washington

    1993-07-01

    Lithium Ceramics offer tremendous potential as a source for the production of tritium ( 3H) for fusion power reactors. Their successful application will depend to a great extent upon the diffusion properties of the 6Li within the matrix. Consequently knowledge od 6Li concentration gradients in the ceramic matrices is an important requirement in the continued development of the technology. In this investigation, the neutron depth profile (NDP) technique has been applied to the study of concentration profiles of 6Li in lithium aluminate ceramics, doped with 1.8%, 50% and 95% 6Li isotopic concentrations. Specimen for analysis were prepared at Battelle (PNL) as pellet discs. Samples for diffusion studies were arranged as diffusion couples in the following manner: 1.8% 6Li discs/85% 6Li powder. Experiments were performed at the Texas A&M Nuclear Science Center Reactor Building, utilizing 1 MW equivalent thermal neutron fluxes 3 × 10 11n/ m2s. The depth probed by the technique is approximately 15 μ.m. Diffusion coefficients are in the range of 2.1 × 10 -12 to 7.0 × 10 -11m2s-1 for 1.8% 6Li-doped ceramics annealed at 1200 and 1400° C, for 4 to 48-h anneal times.

  4. Extending Molecular Theory to Steady-State Diffusing Systems

    SciTech Connect

    FRINK,LAURA J. D.; SALINGER,ANDREW G.; THOMPSON,AIDAN P.

    1999-10-22

    Predicting the properties of nonequilibrium systems from molecular simulations is a growing area of interest. One important class of problems involves steady state diffusion. To study these cases, a grand canonical molecular dynamics approach has been developed by Heffelfinger and van Swol [J. Chem. Phys., 101, 5274 (1994)]. With this method, the flux of particles, the chemical potential gradients, and density gradients can all be measured in the simulation. In this paper, we present a complementary approach that couples a nonlocal density functional theory (DFT) with a transport equation describing steady-state flux of the particles. We compare transport-DFT predictions to GCMD results for a variety of ideal (color diffusion), and nonideal (uphill diffusion and convective transport) systems. In all cases excellent agreement between transport-DFT and GCMD calculations is obtained with diffusion coefficients that are invariant with respect to density and external fields.

  5. Determination of diffusion parameters of thermal neutrons for non-moderator media by a pulsed method and a time independent method

    NASA Astrophysics Data System (ADS)

    Boufraqech, A.

    1991-02-01

    Two methods for determining the diffusion parameters of thermal neutrons for non-moderator and non-multiplicator media have been developed. The first one, which is a pulsed method, is based on thermal neutrons relaxation coefficients measurement in a moderator, with and without the medium of interest that plays the role of reflector. For the experimental results interpretation using the diffusion theory, a corrective factor which takes into account the neutron cooling by diffusion has been introduced. Its dependence on the empirically obtained relaxation coefficients is in a good agreement with the calculations made in P3L2 approximation. The difference between linear extrapolation lengths of the moderator and the reflector has been taken into account, by developing the scalar fluxes in Bessel function series which automatically satisfy the boundary conditions at the extrapolated surfaces of the two media. The obtained results for iron are in a good agreement with those in the literature. The second method is time independent, based on the 'flux albedo' measurements interpretation (concept introduced by Amaldi and Fermi) by P3 approximation in the one group transport theory. The independent sources are introduced in the Marshak boundary conditions. An angular albedo matrix has been used to deal with multiple reflections and to take into account the distortion of the current vector when entering a medium, after being reflected by this latter. The results obtained by this method are slightly different from those given in the literature. The analysis of the possible sources causing this discrepancy, particulary the radial distribution of flux in cylindrical geometry and the flux depression at medium-black body interface, has shown that the origin of this discrepancy is the neutron heating by diffusion.

  6. Hydrogen diffusion in bulk and nanocrystalline palladium: A quasielastic neutron scattering study

    NASA Astrophysics Data System (ADS)

    Kofu, Maiko; Hashimoto, Naoki; Akiba, Hiroshi; Kobayashi, Hirokazu; Kitagawa, Hiroshi; Tyagi, Madhusudan; Faraone, Antonio; Copley, John R. D.; Lohstroh, Wiebke; Yamamuro, Osamu

    2016-08-01

    The diffusion dynamics of hydrogen in bulk and nanocrystalline palladium has been examined using quasielastic neutron scattering (QENS). With respect to bulk PdH0.73, two relaxation processes were found. For both processes, the variation of the relaxation times with momentum transfer was well reproduced by a model of jump diffusion between adjacent octahedral sites. Upon cooling the fast relaxation fraction decreases. The result suggests that the slow relaxation corresponds to jumps between the ground states and the fast one between excited states. In nanocrystalline PdH0.47 with a size of 8 nm, we found a fast diffusion process with a smaller activation energy in addition to the one observed in the bulk sample. This process could be due to the motion of hydrogen atoms in the subsurface region where the potential energy surface is substantially modified by surface strain/distortion effects.

  7. Magnetic field evolution and equilibrium configurations in neutron star cores: the effect of ambipolar diffusion

    NASA Astrophysics Data System (ADS)

    Castillo, F.; Reisenegger, A.; Valdivia, J. A.

    2017-10-01

    As another step towards understanding the long-term evolution of the magnetic field in neutron stars, we provide the first simulations of ambipolar diffusion in a spherical star. Restricting ourselves to axial symmetry, we consider a charged-particle fluid of protons and electrons carrying the magnetic flux through a motionless, uniform background of neutrons that exerts a collisional drag force on the former. We also ignore the possible impact of β decays, proton superconductivity and neutron superfluidity. All initial magnetic field configurations considered are found to evolve on the analytically expected time-scales towards 'barotropic equilibria' satisfying the 'Grad-Shafranov equation', in which the magnetic force is balanced by the degeneracy pressure gradient, so ambipolar diffusion is choked. These equilibria are so-called 'twisted torus' configurations, which include poloidal and toroidal components, the latter restricted to the toroidal volumes in which the poloidal field lines close inside the star. In axial symmetry, they appear to be stable, although they are likely to undergo non-axially symmetric instabilities.

  8. Diffusive properties of water in Artemia cysts as determined from quasi-elastic neutron scattering spectra.

    PubMed Central

    Trantham, E C; Rorschach, H E; Clegg, J S; Hazlewood, C F; Nicklow, R M; Wakabayashi, N

    1984-01-01

    Results have been obtained on the quasi-elastic spectra of neutrons scattered from pure water, a 20% agarose gel (hydration four grams H2O per gram of dry solid) and cysts of the brine shrimp Artemia for hydrations between 0.10 and 1.2 grams H2O per gram of dry solids. The spectra were interpreted using a two-component model that included contributions from the covalently bonded protons and the hydration water, and a mobile water fraction. The mobile fraction was described by a jump-diffusion correlation function for the translation motion and a simple diffusive orientational correlation function. The results for the line widths gamma (Q2) for pure water were in good agreement with previous measurements. The agarose results were consistent with NMR measurements that show a slightly reduced translational diffusion for the mobile water fraction. The Artemia results show that the translational diffusion coefficient of the mobile water fraction was greatly reduced from that of pure water. The line width was determined mainly by the rotational motion, which was also substantially reduced from the pure water value as determined from dielectric relaxation studies. The translational and rotational diffusion parameters were consistent with the NMR measurements of diffusion and relaxation. Values for the hydration fraction and the mean square thermal displacement [u2] as determined from the Q-dependence of the line areas were also obtained. PMID:6733243

  9. Time Evolving Fission Chain Theory and Fast Neutron and Gamma-Ray Counting Distributions

    SciTech Connect

    Kim, K. S.; Nakae, L. F.; Prasad, M. K.; Snyderman, N. J.; Verbeke, J. M.

    2015-11-01

    Here, we solve a simple theoretical model of time evolving fission chains due to Feynman that generalizes and asymptotically approaches the point model theory. The point model theory has been used to analyze thermal neutron counting data. This extension of the theory underlies fast counting data for both neutrons and gamma rays from metal systems. Fast neutron and gamma-ray counting is now possible using liquid scintillator arrays with nanosecond time resolution. For individual fission chains, the differential equations describing three correlated probability distributions are solved: the time-dependent internal neutron population, accumulation of fissions in time, and accumulation of leaked neutrons in time. Explicit analytic formulas are given for correlated moments of the time evolving chain populations. The equations for random time gate fast neutron and gamma-ray counting distributions, due to randomly initiated chains, are presented. Correlated moment equations are given for both random time gate and triggered time gate counting. There are explicit formulas for all correlated moments are given up to triple order, for all combinations of correlated fast neutrons and gamma rays. The nonlinear differential equations for probabilities for time dependent fission chain populations have a remarkably simple Monte Carlo realization. A Monte Carlo code was developed for this theory and is shown to statistically realize the solutions to the fission chain theory probability distributions. Combined with random initiation of chains and detection of external quanta, the Monte Carlo code generates time tagged data for neutron and gamma-ray counting and from these data the counting distributions.

  10. Effective potential theory for diffusion in binary ionic mixtures.

    PubMed

    Shaffer, Nathaniel R; Baalrud, Scott D; Daligault, Jérôme

    2017-01-01

    Self-diffusion and interdiffusion coefficients of binary ionic mixtures are evaluated using the effective potential theory (EPT), and the predictions are compared with the results of molecular dynamics simulations. We find that EPT agrees with molecular dynamics from weak coupling well into the strong-coupling regime, which is a similar range of coupling strengths as previously observed in comparisons with the one-component plasma. Within this range, typical relative errors of approximately 20% and worst-case relative errors of approximately 40% are observed. We also examine the Darken model, which approximates the interdiffusion coefficients based on the self-diffusion coefficients.

  11. Effective potential theory for diffusion in binary ionic mixtures

    NASA Astrophysics Data System (ADS)

    Shaffer, Nathaniel R.; Baalrud, Scott D.; Daligault, Jérôme

    2017-01-01

    Self-diffusion and interdiffusion coefficients of binary ionic mixtures are evaluated using the effective potential theory (EPT), and the predictions are compared with the results of molecular dynamics simulations. We find that EPT agrees with molecular dynamics from weak coupling well into the strong-coupling regime, which is a similar range of coupling strengths as previously observed in comparisons with the one-component plasma. Within this range, typical relative errors of approximately 20% and worst-case relative errors of approximately 40% are observed. We also examine the Darken model, which approximates the interdiffusion coefficients based on the self-diffusion coefficients.

  12. Theory for spin diffusion in disordered organic semiconductors.

    PubMed

    Bobbert, P A; Wagemans, W; van Oost, F W A; Koopmans, B; Wohlgenannt, M

    2009-04-17

    We present a theory for spin diffusion in disordered organic semiconductors, based on incoherent hopping of a charge carrier and coherent precession of its spin in an effective magnetic field, composed of the random hyperfine field of hydrogen nuclei and an applied magnetic field. From Monte Carlo simulations and an analysis of the waiting-time distribution of the carrier we predict a surprisingly weak temperature dependence, but a considerable magnetic-field dependence of the spin-diffusion length. We show that both predictions are in agreement with experiments on organic spin valves.

  13. Theory for Spin Diffusion in Disordered Organic Semiconductors

    NASA Astrophysics Data System (ADS)

    Bobbert, P. A.; Wagemans, W.; van Oost, F. W. A.; Koopmans, B.; Wohlgenannt, M.

    2009-04-01

    We present a theory for spin diffusion in disordered organic semiconductors, based on incoherent hopping of a charge carrier and coherent precession of its spin in an effective magnetic field, composed of the random hyperfine field of hydrogen nuclei and an applied magnetic field. From Monte Carlo simulations and an analysis of the waiting-time distribution of the carrier we predict a surprisingly weak temperature dependence, but a considerable magnetic-field dependence of the spin-diffusion length. We show that both predictions are in agreement with experiments on organic spin valves.

  14. Shear-Limited Diffusion and Viscosity: Experiments and Theory

    NASA Astrophysics Data System (ADS)

    Driscoll, C. Fred

    2001-10-01

    Experiments and theory on collisional diffusion and viscosity demonstrate enhanced transport in the 2D bounce-averaged regime, limited by shear in the plasma rotation. The experiments are performed on relatively quiescent pure-ion or pure electron plasma columns, where the shear in the drift rotation ωE (r) can be controlled accurately. For long plasma columns, we measure test particle diffusion(F. Anderegg, et al.), Phys. Rev. Lett. 78, 2128 (1997). and bulk viscosity(J.M. Kriesel and C.F. Driscoll, submitted to Phys. Rev. Lett. (2001).) coefficients which quantitatively agree with recent 3D theories(D.H.E. Dubin, Phys. Plasmas 5), 1688 (1998). of E × B drift collisions with impact parameters in the range rc < ρ < λ_D. In general, this transport is substantially greater than would be expected for velocity-scattering collisions with ρ < r_c. For finite plasma length L_p, thermal particles may bounce axially many times before rotational shear separates them in θ and this number of bounces Nb ≡ ( barv / 2L_p) / (r ; partial ωE / partial r) characterizes the approach to the 2D bounce-averaged regime. Experiments measuring electron viscosity coefficients and separate experiments measuring tagged ion diffusion coefficients each show transport enhancements up to 100×, scaling quantitatively as Nb over the range 1 < Nb < 10^2. In the zero-shear limit of Nb arrow ∞ , theory treats the particles as z-averaged rods of charge undergoing 2D E × B drift dynamics. For this case, Taylor and McNamara showed that Bohm-like diffusion results from large-scale thermally-excited ``Dawson-Okuda'' vortices. More recently, Dubin(D.H.E. Dubin and D.Z. Jin, Phys. Lett. A 284), 112 (2001). analyzed the 2D test-particle diffusion with applied background shear, showing that the particle diffusion decreases with increasing shear. Overall, this new theory gives fair quantitative agreement with the diffusion experiments from the 3D (or high shear) regime with Nb <= 1 to the 2D (or

  15. Many-particle theory of nuclear systems with application to neutron star matter

    NASA Technical Reports Server (NTRS)

    Chakkalakal, D. A.; Yang, C.

    1973-01-01

    The research is reported concerning energy-density relation for the normal state of neutron star matter, and the effects of superfluidity and polarization on neutron star matter. Considering constraints on variation, and the theory of quantum fluids, three methods for calculating the energy-density range are presented. The effects of polarization on neutron star structure, and polarization effects on condensation and superfluid-state energy are discussed.

  16. Fast non-overlapping Schwarz domain decomposition methods for solving the neutron diffusion equation

    SciTech Connect

    Jamelot, Erell; Ciarlet, Patrick

    2013-05-15

    Studying numerically the steady state of a nuclear core reactor is expensive, in terms of memory storage and computational time. In order to address both requirements, one can use a domain decomposition method, implemented on a parallel computer. We present here such a method for the mixed neutron diffusion equations, discretized with Raviart–Thomas–Nédélec finite elements. This method is based on the Schwarz iterative algorithm with Robin interface conditions to handle communications. We analyse this method from the continuous point of view to the discrete point of view, and we give some numerical results in a realistic highly heterogeneous 3D configuration. Computations are carried out with the MINOS solver of the APOLLO3® neutronics code.

  17. Fast non-overlapping Schwarz domain decomposition methods for solving the neutron diffusion equation

    NASA Astrophysics Data System (ADS)

    Jamelot, Erell; Ciarlet, Patrick

    2013-05-01

    Studying numerically the steady state of a nuclear core reactor is expensive, in terms of memory storage and computational time. In order to address both requirements, one can use a domain decomposition method, implemented on a parallel computer. We present here such a method for the mixed neutron diffusion equations, discretized with Raviart-Thomas-Nédélec finite elements. This method is based on the Schwarz iterative algorithm with Robin interface conditions to handle communications. We analyse this method from the continuous point of view to the discrete point of view, and we give some numerical results in a realistic highly heterogeneous 3D configuration. Computations are carried out with the MINOS solver of the APOLLO3® neutronics code. APOLLO3 is a registered trademark in France.

  18. Supermagnetic Neutron Star Surprises Scientists, Forces Revision of Theories

    NASA Astrophysics Data System (ADS)

    2006-08-01

    Astronomers using radio telescopes from around the world have discovered a spinning neutron star with a superpowerful magnetic field -- called a magnetar -- doing things no magnetar has been seen to do before. The strange behavior has forced them to scrap previous theories about radio pulsars and promises to give new insights on the physics behind these extreme objects. Magnetar Artist's Conception of Magnetar With Radio Beams ALL IMAGES AND ANIMATIONS CREDIT: Bill Saxton, NRAO/AUI/NSF Image and Animation Files Magnetar Graphic (above image, JPEG, 32K) Animation With Sound From GBT Detection of XTE J1810-197 (8.6M) Animation With Sound From GBT Detection of XTE J1810-197 (Full Size, 29M) The magnetar, approximately 10,000 light-years from Earth in the direction of the constellation Sagittarius, is emitting powerful, regularly-timed pulses of radio waves just like radio pulsars, which are neutron stars with far less intense magnetic fields. Usually, magnetars are visible only in X-rays and sometimes very weakly in optical and infrared light. "No one has ever found radio pulses coming from a magnetar before. We thought that magnetars didn't do this," said Fernando Camilo of Columbia University. "This object is going to teach us new things about magnetar physics that we would never have learned otherwise," Camilo added. Neutron stars are the remnants of massive stars that have exploded as supernovae. Containing more mass than the Sun, they are compressed to a diameter of only about 15 miles, making them as dense as atomic nuclei. Ordinary pulsars are neutron stars that emit "lighthouse beams" of radio waves along the poles of their magnetic fields. As the star spins, the beam of radio waves is flung around, and when it passes the direction of Earth, astronomers can detect it with radio telescopes. Scientists have found about 1700 pulsars since their first discovery in 1967. While pulsars have strong magnetic fields, about a dozen neutron stars have been dubbed

  19. Ab initio modeling of quasielastic neutron scattering of hydrogen pipe diffusion in palladium

    NASA Astrophysics Data System (ADS)

    Schiavone, Emily J.; Trinkle, Dallas R.

    2016-08-01

    A recent quasielastic neutron scattering (QENS) study of hydrogen in heavily deformed fcc palladium provided the first direct measurement of hydrogen pipe diffusion, which has a significantly higher diffusivity and lower activation barrier than in bulk. While ab initio estimates of hydrogen diffusion near a dislocation corroborated the experimental values, open questions remain from the Chudley-Elliott analysis of the QENS spectra, including significant nonmonotonic changes in jump distance with temperature. We calculate the spherically averaged incoherent scattering function at different temperatures using our ab initio data for the network of site energies, jump rates, and jump vectors to directly compare to experiment. Diffusivities and jump distances are sensitive to how a single Lorentzian is fit to the scattering function. Using a logarithmic least squares fit over the range of experimentally measured energies, our diffusivities and jump distances agree well with those measured by experiment. However, these calculated quantities do not reflect barriers or distances in our dislocation geometry. This computational approach allows for validation against experiment, along with a more detailed understanding of the QENS results.

  20. Neutron moderation theory with thermal motion of the moderator nuclei

    NASA Astrophysics Data System (ADS)

    Rusov, V. D.; Tarasov, V. A.; Chernezhenko, S. A.; Kakaev, A. A.; Smolyar, V. P.

    2017-09-01

    In this paper we present the analytical expression for the neutron scattering law for an isotropic source of neutrons, obtained within the framework of the gas model with the temperature of the moderating medium as a parameter. The obtained scattering law is based on the solution of the general kinematic problem of elastic scattering of neutrons on nuclei in the L-system. Both the neutron and the nucleus possess arbitrary velocities in the L-system. For the new scattering law we obtain the flux densities and neutron moderation spectra as functions of temperature for the reactor fissile medium. The expressions for the moderating neutrons spectra allow reinterpreting the physical nature of the underlying processes in the thermal region.

  1. Kramers' theory for diffusion on a periodic potential.

    PubMed

    Ianconescu, Reuven; Pollak, Eli

    2016-12-22

    Kramers' turnover theory, based on the dynamics of the collective unstable normal mode (also known as PGH theory), is extended to the motion of a particle on a periodic potential interacting bilinearly with a dissipative harmonic bath. This is achieved by considering the small parameter of the problem to be the deviation of the collective bath mode from its value along the reaction coordinate, defined by the unstable normal mode. With this change, the effective potential along the unstable normal mode remains periodic, albeit with a renormalized mass, or equivalently a renormalized lattice length. Using second order classical perturbation theory, this not only enables the derivation of the hopping rates and the diffusion coefficient, but also the derivation of finite barrier corrections to the theory. The analytical results are tested against numerical simulation data for a simple cosine potential, ohmic friction, and different reduced barrier heights.

  2. Molecular diffusion in liquid crystals and chiral discrimination. I. Theory.

    PubMed

    Frezzato, Diego; Moro, Giorgio J; Zannoni, Claudio

    2005-04-22

    The possibility of using cholesteric phases for discriminating enantiomers of a chiral solute on the basis of their different transport properties, motivates the investigation of the translational diffusion by taking fully into account the roto-translational coupling. In this article a detailed theoretical analysis is presented for the transport properties evaluated according to the asymptotic limit of the mean-squared displacement. A general relation is derived for the transport coefficients, having as main ingredients the mean-field potential due to the mesophase, and the diffusion tensor with its purely translational and rotational components, and with the blocks describing the roto-translational coupling. The application of the theory to nematic phases shows that the roto-translational coupling generates a dynamical contribution reducing the transport coefficients evaluated by taking into account only the translational diffusion components in the center of diffusion. The theory is also specialized to a cholesteric phase with a given helical pitch for the director arrangement, in a form which is suitable for calculations of model systems of chiral solutes to be presented in a forthcoming paper.

  3. Molecular diffusion in liquid crystals and chiral discrimination. I. Theory

    NASA Astrophysics Data System (ADS)

    Frezzato, Diego; Moro, Giorgio J.; Zannoni, Claudio

    2005-04-01

    The possibility of using cholesteric phases for discriminating enantiomers of a chiral solute on the basis of their different transport properties, motivates the investigation of the translational diffusion by taking fully into account the roto-translational coupling. In this article a detailed theoretical analysis is presented for the transport properties evaluated according to the asymptotic limit of the mean-squared displacement. A general relation is derived for the transport coefficients, having as main ingredients the mean-field potential due to the mesophase, and the diffusion tensor with its purely translational and rotational components, and with the blocks describing the roto-translational coupling. The application of the theory to nematic phases shows that the roto-translational coupling generates a dynamical contribution reducing the transport coefficients evaluated by taking into account only the translational diffusion components in the center of diffusion. The theory is also specialized to a cholesteric phase with a given helical pitch for the director arrangement, in a form which is suitable for calculations of model systems of chiral solutes to be presented in a forthcoming paper.

  4. A theory of diffusion controlled reactions in polyatomic molecule system

    NASA Astrophysics Data System (ADS)

    Kasahara, Kento; Sato, Hirofumi

    2016-11-01

    The conventional Smoluchowski equation has been extensively utilized to investigate diffusion controlled reactions. However, application of the equation is limited to spherical-particle system. In the present study, a new Smoluchowski equation for polyatomic molecular system is derived based on Zwanzig-Mori projection operator method and reference interaction site model (RISM) theory. The theory is applied to monoatomic molecular liquid, and the obtained time-dependent rate constant is virtually identical with that from conventional Smoluchowski equation. For diatomic molecular liquid, time-dependent distribution function and rate constant are obtained, showing a good agreement with those from molecular dynamics simulation.

  5. Analysing neutron star in HESS J1731-347 from thermal emission and cooling theory

    NASA Astrophysics Data System (ADS)

    Ofengeim, D. D.; Kaminker, A. D.; Klochkov, D.; Suleimanov, V.; Yakovlev, D. G.

    2015-12-01

    The central compact object in the supernova remnant HESS J1731-347 appears to be the hottest observed isolated cooling neutron star. The cooling theory of neutron stars enables one to explain observations of this star by assuming the presence of strong proton superfluidity in the stellar core and the existence of the surface heat blanketing envelope which almost fully consists of carbon. The cooling model of this star is elaborated to take proper account of the neutrino emission due to neutron-neutron collisions which is not suppressed by proton superfluidity. Using the results of spectral fits of observed thermal spectra for the distance of 3.2 kpc and the cooling theory for the neutron star of age 27 kyr, new constraints on the stellar mass and radius are obtained which are more stringent than those derived from the spectral fits alone.

  6. Using Perturbation theory to reduce noise in diffusion tensor fields.

    PubMed

    Bansal, Ravi; Staib, Lawrence H; Xu, Dongrong; Laine, Andrew F; Liu, Jun; Peterson, Bradley S

    2009-08-01

    We propose the use of Perturbation theory to reduce noise in Diffusion Tensor (DT) fields. Diffusion Tensor Imaging (DTI) encodes the diffusion of water molecules along different spatial directions in a positive definite, 3 x 3 symmetric tensor. Eigenvectors and eigenvalues of DTs allow the in vivo visualization and quantitative analysis of white matter fiber bundles across the brain. The validity and reliability of these analyses are limited, however, by the low spatial resolution and low Signal-to-Noise Ratio (SNR) in DTI datasets. Our procedures can be applied to improve the validity and reliability of these quantitative analyses by reducing noise in the tensor fields. We model a tensor field as a three-dimensional Markov Random Field and then compute the likelihood and the prior terms of this model using Perturbation theory. The prior term constrains the tensor field to be smooth, whereas the likelihood term constrains the smoothed tensor field to be similar to the original field. Thus, the proposed method generates a smoothed field that is close in structure to the original tensor field. We evaluate the performance of our method both visually and quantitatively using synthetic and real-world datasets. We quantitatively assess the performance of our method by computing the SNR for eigenvalues and the coherence measures for eigenvectors of DTs across tensor fields. In addition, we quantitatively compare the performance of our procedures with the performance of one method that uses a Riemannian distance to compute the similarity between two tensors, and with another method that reduces noise in tensor fields by anisotropically filtering the diffusion weighted images that are used to estimate diffusion tensors. These experiments demonstrate that our method significantly increases the coherence of the eigenvectors and the SNR of the eigenvalues, while simultaneously preserving the fine structure and boundaries between homogeneous regions, in the smoothed tensor

  7. Methanol Diffusion into Thin Ionomer Films: An in situ Study Using Neutron Reflectometry .

    NASA Astrophysics Data System (ADS)

    He, Lilin

    2008-03-01

    THUSITHA, N. ETAMPAWALA DVORA, PERAHIA ^ Department of Chemistry, Clemson University, Clemson, SC 29634 JAROSLAW MAJEWSKI, Lujan Neutron Scattering Center, Los Alamos National Laboratory, Los Alamos, NM 87545 CHRISTOPHER J. CORNELIUS^ Sandia National Laboratories, MS 0886, Albuquerque, New Mexico 87185-0886 The penetration of solvent into a polymer that consists of incompatable groups is determined by the specific interactions with the guest molecule, where interfacial structure and dynamics of the polymer affect the onset of the process. The current work presents a neutron reflectometry study of the penetration of methanol into sulfonated polyphenlylene thin films. The ionomer films were exposed to saturated deuterated methanol vapor and reflectometry patterns were recorded until equilibrium was reached. The process incorporates two stages where the vapors first wet the surface and then penetrate into the film. Significant swelling takes place as soon as the film is exposed to the vapors. Similar to previous studied in water, the onset diffusion is Fickian followed by an anomalous diffusion process. The entire process however is faster than that observed for water.

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

    NASA Technical Reports Server (NTRS)

    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.

  9. Diffusivity of the hydrogen molecule sorbed in NaA zeolite by a neutron scattering experiment

    NASA Astrophysics Data System (ADS)

    Kahn, R.; Cohen De Lara, E.; Viennet, E.

    1989-10-01

    The diffusion of hydrogen in NaA zeolite was studied by incoherent neutron scattering. An experiment was carried out on samples loaded with 1.2 to 3.4 molecules per cavity and at several temperatures from 70 to 150 K. The angular (θ) dependence of the elastic and quasielastic intensities shows that the H2 molecule has a translational motion in a nonrestricted volume. A diffusion model where the molecule undergoes isotropic jumps of mean length l¯=3.9 Å independent of temperature and is at rest for a time τ0 between two jumps accounts for the width of the quasielastic scattering in the entire (θ,T) range (τ0=10.8 ps at T=100 K). This leads to a diffusion coefficient D(cm2/s)=6×10-4 exp(E/RT) with E=2 kJ/mol for the less loaded samples. The diffusion coefficient increases slightly with the loading.

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

    PubMed

    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.

  11. Atomic diffusion theory challenging the Cahn-Hilliard method

    NASA Astrophysics Data System (ADS)

    Nastar, M.

    2014-10-01

    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 nanoscale 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

  12. Theory of Radiation Transfer in Neutron Star Atmospheres

    NASA Technical Reports Server (NTRS)

    Zavlin, Vyacheslav

    2006-01-01

    The possibility for direct investigation of thermal emission from isolated neutron stars opened about a quarter of century ago with the launch of the first X-ray observatories Einstein and EXOSAT stimulated developing models of the neutron star surface radiation which began at the end of 80's. Confronting observational data with theoretical models of thermal emission allows one to infer the surface temperatures, magnetic fields, chemical composition, and neutron star masses and radii. This information, supplemented with the model equations of state and neutron star cooling models, provides an opportunity to understand the fundamental properties of the superdense matter in the stars' interiors. Almost all available models are based on the assumption that thermal radiation emitted by a neutron star is formed in the superficial star's layers--atmosphere. The neutron star atmospheres are very different from those of usual stars due to the immense gravity and huge magnetic fields. In this presentation we review the current status of the neutron star atmosphere modeling, present most important results, discuss problems and possible future developments.

  13. Statistical theory of thermal evolution of neutron stars

    NASA Astrophysics Data System (ADS)

    Beznogov, M. V.; Yakovlev, D. G.

    2015-02-01

    Thermal evolution of neutron stars is known to depend on the properties of superdense matter in neutron star cores. We suggest a statistical analysis of isolated cooling middle-aged neutron stars and old transiently accreting quasi-stationary neutron stars warmed up by deep crustal heating in low-mass X-ray binaries. The method is based on simulations of the evolution of stars of different masses and on averaging the results over respective mass distributions. This gives theoretical distributions of isolated neutron stars in the surface temperature-age plane and of accreting stars in the photon thermal luminosity-mean mass accretion rate plane to be compared with observations. This approach permits to explore not only superdense matter but also the mass distributions of isolated and accreting neutron stars. We show that the observations of these stars can be reasonably well explained by assuming the presence of the powerful direct Urca process of neutrino emission in the inner cores of massive stars, introducing a slight broadening of the direct Urca threshold (for instance, by proton superfluidity), and by tuning mass distributions of isolated and accreted neutron stars.

  14. Quantitative confirmation of diffusion-limited oxidation theories

    SciTech Connect

    Gillen, K.T.; Clough, R.L.

    1990-01-01

    Diffusion-limited (heterogeneous) oxidation effects are often important for studies of polymer degradation. Such effects are common in polymers subjected to ionizing radiation at relatively high dose rate. To better understand the underlying oxidation processes and to aid in the planning of accelerated aging studies, it would be desirable to be able to monitor and quantitatively understand these effects. In this paper, we briefly review a theoretical diffusion approach which derives model profiles for oxygen surrounded sheets of material by combining oxygen permeation rates with kinetically based oxygen consumption expressions. The theory leads to a simple governing expression involving the oxygen consumption and permeation rates together with two model parameters {alpha} and {beta}. To test the theory, gamma-initiated oxidation of a sheet of commercially formulated EPDM rubber was performed under conditions which led to diffusion-limited oxidation. Profile shapes from the theoretical treatments are shown to accurately fit experimentally derived oxidation profiles. In addition, direct measurements on the same EPDM material of the oxygen consumption and permeation rates, together with values of {alpha} and {beta} derived from the fitting procedure, allow us to quantitatively confirm for the first time the governing theoretical relationship. 17 refs., 3 figs.

  15. Contributions to membrane-embedded-protein diffusion beyond hydrodynamic theories.

    PubMed

    Camley, Brian A; Brown, Frank L H

    2012-06-01

    The diffusion coefficients of proteins embedded in a lipid membrane are traditionally described by the hydrodynamic Saffman-Delbrück theory, which predicts a weak dependence of the diffusion coefficient on protein radius, D∼lnR. Recent experiments have observed a stronger dependence, D∼1/R. This has led to speculation that the primary sources of drag on the protein are not hydrodynamic, but originate in coupling to other fields, such as lipid chain stretching or tilt. We discuss a generic model of a protein coupled to a nonconserved scalar order parameter (e.g., chain stretching), and show that earlier results may not be as universal as previously believed. In particular, we note that the drag depends on the way the protein-order parameter coupling is imposed. In this model, D∼1/R can be obtained if the protein is much larger than the order parameter correlation length. However, if we modify the model to include advection of the order parameter, which is a more appropriate assumption for a fluid membrane, we find that the entrainment of the order parameter by the protein's motion significantly changes the scaling of the diffusion coefficient. For parameters appropriate to protein diffusion, the Saffman-Delbrück-like scaling is restored, but with an effective radius for the protein that depends on the order parameter's correlation length. This qualitative difference suggests that hydrodynamic effects cannot be neglected in the computation of drag on a protein interacting with the membrane.

  16. Parity violation in neutron deuteron scattering in pionless effective field theory

    NASA Astrophysics Data System (ADS)

    Vanasse, Jared J.

    In this dissertation the parity violating neutron deuteron scattering amplitudes are calculated using pionless effective field theory to leading order. The five low energy parity violating constants present in pionless effective field theory are estimated by matching onto the ``best" values for the parameters of the model by Desplanques, Donoghue, and Holstein (DDH). Using these estimates and the calculated amplitudes, predictions for the spin rotation of a neutron through a deuteron target are given with a value of 1.8 × 10-8 rad cm-1. Also given are the longitudinal analyzing power in neutron deuteron scattering with a polarized neutron yielding 2.2 × 10-8, and a polarized deuteron giving 4.0 × 10-8. These observables are discussed in the broader context of hadronic parity violation and as possible future experiments to determine the values of the five low energy parity violating constant present in pionless effective theory.

  17. Hydromagnetic waves and cosmic-ray diffusion theory

    NASA Technical Reports Server (NTRS)

    Lee, M. A.; Voelk, H. J.

    1975-01-01

    Pitch-angle (and energy) diffusion of cosmic rays in hydromagnetic wave fields is considered. The treatment remains strictly within the quasi-linear approximation. It is shown that the popular assumption of an isotropic power spectrum tensor of magnetic fluctuations requires in this case equal forms and magnitudes of Alfven and magnetosonic wave spectra - a situation which is generally unlikely. The relative contributions to the pitch-angle diffusion coefficient from the cyclotron resonances and Landau resonance due to the different types of waves are evaluated for a typical situation in the solar wind. Since the Landau resonance in this approximation also does not lead to particle reflections, a proper consideration of the nonlinear particle orbits is indeed necessary to overcome the well-known difficulties of quasi-linear scattering theory for cosmic rays near 90 deg pitch angle.

  18. Application of optical diffusion theory to transcutaneous bilirubinometry

    NASA Astrophysics Data System (ADS)

    Spott, Thorsten; Svaasand, Lars O.; Anderson, R. E.; Schmedling, P. F.

    1998-01-01

    Neonatal hyperbilirubinemia affects more than half of the newborns and represents a potentially serious condition due to the toxicity of bilirubin to the central nervous system. A precise non-invasive technique for the monitoring of bilirubin concentration is desirable for the treatment of icteric babies. Transcutaneous bilirubinometry based on optical reflectance spectra is complicated by the superposition of the spectral absorption properties of melanin and haemoglobin with those of bilirubin. Diffusion theory forms a suitable model for the description of light propagation in tissue. In this treatment, an inverse diffusion approach is developed to measure bilirubin concentration in tissue by means of the reflectance spectrum. First results of its application to in vivo measurements are encouraging.

  19. An asteroseismic test of diffusion theory in white dwarfs

    NASA Astrophysics Data System (ADS)

    Metcalfe, T. S.; Nather, R. E.; Watson, T. K.; Kim, S.-L.; Park, B.-G.; Handler, G.

    2005-05-01

    The helium-atmosphere (DB) white dwarfs are commonly thought to be the descendants of the hotter PG 1159 stars, which initially have uniform He/C/O atmospheres. In this evolutionary scenario, diffusion builds a pure He surface layer which gradually thickens as the star cools. In the temperature range of the pulsating DB white dwarfs (T_eff ˜ 25 000 K) this transformation is still taking place, allowing asteroseismic tests of the theory. We have obtained dual-site observations of the pulsating DB star CBS 114, to complement existing observations of the slightly cooler star GD 358. We recover the 7 independent pulsation modes that were previously known, and we discover 4 new ones to provide additional constraints on the models. We perform objective global fitting of our updated double-layered envelope models to both sets of observations, leading to determinations of the envelope masses and pure He surface layers that qualitatively agree with the expectations of diffusion theory. These results provide new asteroseismic evidence supporting one of the central assumptions of spectral evolution theory, linking the DB white dwarfs to PG 1159 stars.

  20. User's manual for GILDA: An infinite lattice diffusion theory calculation

    SciTech Connect

    Le, T.T.

    1991-11-01

    GILDA is a static two-dimensional diffusion theory code that performs either buckling (B[sup 2]) or k-effective (k[sub eff]) calculations for an infinite hexagonal lattice which is constructed by repeating identical seven-cell zones (one cell is one or seven identical homogenized hexes). GILDA was written by J. W. Stewart in 1973. This user's manual is intended to provide all of the information necessary to set up and execute a GILDA calculation and to interpret the output results. It is assumed that the user is familiar with the computer (VAX/VMS or IBM/MVS) and the JOSHUA system database on which the code is implemented. Users who are not familiar with the JOSHUA database are advised to consult additional references to understand the structure of JOSHUA records and data sets before turning to section 4 of this manual. Sections 2 and 3 of this manual serve as a theory document in which the basic diffusion theory and the numerical approximations behind the code are described. Section 4 describes the functions of the program's subroutines. Section 5 describes the input data and tutors the user how to set up a problem. Section 6 describes the output results and the error messages which may be encountered during execution. Users who only wish to learn how to run the code without understanding the theory can start from section 4 and use sections 2 and 3 as references. Finally, the VAX/VMS and the IBM execution command files together with sample input records are provided in the appendices at the end of this manual.

  1. Diffusion and Signatures of Localization in Stochastic Conformal Field Theory

    NASA Astrophysics Data System (ADS)

    Bernard, Denis; Doyon, Benjamin

    2017-09-01

    We define a simple model of conformal field theory in random space-time environments, which we refer to as stochastic conformal field theory. This model accounts for the effects of dilute random impurities in strongly interacting critical many-body systems. On one hand, surprisingly, although impurities are separated by macroscopic distances, we find that the infinite-time steady state is factorized on microscopic lengths, a signature of the emergence of localization. The stationary state also displays vanishing energy current and strong uncorrelated spatial fluctuations of local observables. On the other hand, at finite times, the transient shows a crossover from ballistic to diffusive energy propagation. In this regime and a Markovian limit, concentrating on current-generating initial states with a temperature imbalance, we show that the energy current and density satisfy simple dissipative hydrodynamic equations. We describe the space-time scales at which nonequilibrium currents exist. We show that a light-cone effect subsists in the presence of impurities although a momentum burst propagates transiently on a diffusive scale only.

  2. Theory of diffusion-influenced reactions in complex geometries.

    PubMed

    Galanti, Marta; Fanelli, Duccio; Traytak, Sergey D; Piazza, Francesco

    2016-06-21

    Chemical transformations involving the diffusion of reactants and subsequent chemical fixation steps are generally termed "diffusion-influenced reactions" (DIR). Virtually all biochemical processes in living media can be counted among them, together with those occurring in an ever-growing number of emerging nano-technologies. The role of the environment's geometry (obstacles, compartmentalization) and distributed reactivity (competitive reactants, traps) is key in modulating the rate constants of DIRs, and is therefore a prime design parameter. Yet, it is a formidable challenge to build a comprehensive theory that is able to describe the environment's "reactive geometry". Here we show that such a theory can be built by unfolding this many-body problem through addition theorems for special functions. Our method is powerful and general and allows one to study a given DIR reaction occurring in arbitrary "reactive landscapes", made of multiple spherical boundaries of given size and reactivity. Importantly, ready-to-use analytical formulas can be derived easily in most cases.

  3. Flux limited Diffusion Theory of Microwave Background Radiation Fluctuations

    NASA Astrophysics Data System (ADS)

    Bonanno, A.; Antonuccio-Delogu, V.

    1995-08-01

    A physically satisfactory treatment of the radiative transfer during the recombination epoch is complicated by the fact that the Universe has a quite rapid (Dz~400 at z_dec~1200) transition into the optically thin regime. We show here that all previous approaches (e.g. Peebles and Yu,1968 [1],Bond and Efstathiou,1987 [2],up to the most recent by Holtzmann,1992 [3] and Stompor,1994 [4]) are based on analytic expansions in powers of the mean free path which run into physical inconsistencies (the predicted radiation flux is larger than the product of speed of light and radiation density). To remedy to this situation, we apply to this problem the Covariant Flux-Limited Diffusion (CFLD) theory recently formulated by Bonanno and Romano (1993)[4]. Flux-limited diffusion theories are currently adopted in plasma physics, and offer a physical description free of the above mentioned inconsistency. We calculate the spectrum of the resulting perturbations for a few CDM models. Our physical treatment improves consistently on small (<=50') scales over previous treatments: the resulting spectra for the corresponding high wavenumbers are then substantially different from those found by the previous authors.

  4. Parareal in time 3D numerical solver for the LWR Benchmark neutron diffusion transient model

    SciTech Connect

    Baudron, Anne-Marie; Riahi, Mohamed Kamel; Salomon, Julien

    2014-12-15

    In this paper we present a time-parallel algorithm for the 3D neutrons calculation of a transient model in a nuclear reactor core. The neutrons calculation consists in numerically solving the time dependent diffusion approximation equation, which is a simplified transport equation. The numerical resolution is done with finite elements method based on a tetrahedral meshing of the computational domain, representing the reactor core, and time discretization is achieved using a θ-scheme. The transient model presents moving control rods during the time of the reaction. Therefore, cross-sections (piecewise constants) are taken into account by interpolations with respect to the velocity of the control rods. The parallelism across the time is achieved by an adequate use of the parareal in time algorithm to the handled problem. This parallel method is a predictor corrector scheme that iteratively combines the use of two kinds of numerical propagators, one coarse and one fine. Our method is made efficient by means of a coarse solver defined with large time step and fixed position control rods model, while the fine propagator is assumed to be a high order numerical approximation of the full model. The parallel implementation of our method provides a good scalability of the algorithm. Numerical results show the efficiency of the parareal method on large light water reactor transient model corresponding to the Langenbuch–Maurer–Werner benchmark.

  5. Theory of nanoparticle diffusion in unentangled and entangled polymer melts.

    PubMed

    Yamamoto, Umi; Schweizer, Kenneth S

    2011-12-14

    We propose a statistical dynamical theory for the violation of the hydrodynamic Stokes-Einstein (SE) diffusion law for a spherical nanoparticle in entangled and unentangled polymer melts based on a combination of mode coupling, Brownian motion, and polymer physics ideas. The non-hydrodynamic friction coefficient is related to microscopic equilibrium structure and the length-scale-dependent polymer melt collective density fluctuation relaxation time. When local packing correlations are neglected, analytic scaling laws (with numerical prefactors) in various regimes are derived for the non-hydrodynamic diffusivity as a function of particle size, polymer radius-of-gyration, tube diameter, degree of entanglement, melt density, and temperature. Entanglement effects are the origin of large SE violations (orders of magnitude mobility enhancement) which smoothly increase as the ratio of particle radius to tube diameter decreases. Various crossover conditions for the recovery of the SE law are derived, which are qualitatively distinct for unentangled and entangled melts. The dynamical influence of packing correlations due to both repulsive and interfacial attractive forces is investigated. A central finding is that melt packing fraction, temperature, and interfacial attraction strength all influence the SE violation in qualitatively different directions depending on whether the polymers are entangled or not. Entangled systems exhibit seemingly anomalous trends as a function of these variables as a consequence of the non-diffusive nature of collective density fluctuation relaxation and the different response of polymer-particle structural correlations to adsorption on the mesoscopic entanglement length scale. The theory is in surprisingly good agreement with recent melt experiments, and new parametric studies are suggested. © 2011 American Institute of Physics

  6. Theory of Nanoparticle Diffusion in Unentangled and Entangled Polymer Melts.

    SciTech Connect

    Yamamoto, U.; Schweizer, Kenneth

    2011-01-01

    We propose a statistical dynamical theory for the violation of the hydrodynamic Stokes-Einstein (SE) diffusion law for a spherical nanoparticle in entangled and unentangled polymer melts based on a combination of mode coupling, Brownian motion, and polymer physics ideas. The non-hydrodynamic friction coefficient is related to microscopic equilibrium structure and the length-scale-dependent polymer melt collective density fluctuation relaxation time. When local packing correlations are neglected, analytic scaling laws (with numerical prefactors) in various regimes are derived for the non-hydrodynamic diffusivity as a function of particle size, polymer radius-of-gyration, tube diameter, degree of entanglement, melt density, and temperature. Entanglement effects are the origin of large SE violations (orders of magnitude mobility enhancement) which smoothly increase as the ratio of particle radius to tube diameter decreases. Various crossover conditions for the recovery of the SE law are derived, which are qualitatively distinct for unentangled and entangled melts. The dynamical influence of packing correlations due to both repulsive and interfacial attractive forces is investigated. A central finding is that melt packing fraction, temperature, and interfacial attraction strength all influence the SE violation in qualitatively different directions depending on whether the polymers are entangled or not. Entangled systems exhibit seemingly anomalous trends as a function of these variables as a consequence of the non-diffusive nature of collective density fluctuation relaxation and the different response of polymer-particle structural correlations to adsorption on the mesoscopic entanglement length scale. The theory is in surprisingly good agreement with recent melt experiments, and new parametric studies are suggested.

  7. Theory of exciton transfer and diffusion in conjugated polymers

    SciTech Connect

    Barford, William; Tozer, Oliver Robert

    2014-10-28

    We describe a theory of Förster-type exciton transfer between conjugated polymers. The theory is built on three assumptions. First, we assume that the low-lying excited states of conjugated polymers are Frenkel excitons coupled to local normal modes, and described by the Frenkel-Holstein model. Second, we assume that the relevant parameter regime is ℏω < J, i.e., the adiabatic regime, and thus the Born-Oppenheimer factorization of the electronic and nuclear degrees of freedom is generally applicable. Finally, we assume that the Condon approximation is valid, i.e., the exciton-polaron wavefunction is essentially independent of the normal modes. The resulting expression for the exciton transfer rate has a familiar form, being a function of the exciton transfer integral and the effective Franck-Condon factors. The effective Franck-Condon factors are functions of the effective Huang-Rhys parameters, which are inversely proportional to the chromophore size. The Born-Oppenheimer expressions were checked against DMRG calculations, and are found to be within 10% of the exact value for a tiny fraction of the computational cost. This theory of exciton transfer is then applied to model exciton migration in conformationally disordered poly(p-phenylene vinylene). Key to this modeling is the assumption that the donor and acceptor chromophores are defined by local exciton ground states (LEGSs). Since LEGSs are readily determined by the exciton center-of-mass wavefunction, this theory provides a quantitative link between polymer conformation and exciton migration. Our Monte Carlo simulations indicate that the exciton diffusion length depends weakly on the conformation of the polymer, with the diffusion length increasing slightly as the chromophores became straighter and longer. This is largely a geometrical effect: longer and straighter chromophores extend over larger distances. The calculated diffusion lengths of ∼10 nm are in good agreement with experiment. The spectral

  8. Time Evolving Fission Chain Theory and Fast Neutron and Gamma-Ray Counting Distributions

    DOE PAGES

    Kim, K. S.; Nakae, L. F.; Prasad, M. K.; ...

    2015-11-01

    Here, we solve a simple theoretical model of time evolving fission chains due to Feynman that generalizes and asymptotically approaches the point model theory. The point model theory has been used to analyze thermal neutron counting data. This extension of the theory underlies fast counting data for both neutrons and gamma rays from metal systems. Fast neutron and gamma-ray counting is now possible using liquid scintillator arrays with nanosecond time resolution. For individual fission chains, the differential equations describing three correlated probability distributions are solved: the time-dependent internal neutron population, accumulation of fissions in time, and accumulation of leaked neutronsmore » in time. Explicit analytic formulas are given for correlated moments of the time evolving chain populations. The equations for random time gate fast neutron and gamma-ray counting distributions, due to randomly initiated chains, are presented. Correlated moment equations are given for both random time gate and triggered time gate counting. There are explicit formulas for all correlated moments are given up to triple order, for all combinations of correlated fast neutrons and gamma rays. The nonlinear differential equations for probabilities for time dependent fission chain populations have a remarkably simple Monte Carlo realization. A Monte Carlo code was developed for this theory and is shown to statistically realize the solutions to the fission chain theory probability distributions. Combined with random initiation of chains and detection of external quanta, the Monte Carlo code generates time tagged data for neutron and gamma-ray counting and from these data the counting distributions.« less

  9. Diffuse magnetic neutron scattering in the highly frustrated double perovskite Ba2YRuO6

    DOE PAGES

    Nilsen, Gøran. J.; Thompson, Corey M.; Ehlers, Georg; ...

    2015-02-23

    Here we investigated diffuse magnetic scattering in the highly frustrated double perovskite Ba2YRuO6 using polarized neutrons. Consistent with previous reports, the material shows two apparent transitions at 47 and 36 K to an eventual type I face-centered-cubic magnetic ground state. The (100) magnetic reflection shows different behavior from the five other observed reflections upon heating from 1.8 K, with the former broadening well beyond the resolution limit near 36 K. Closer examination of the latter group reveals a small, but clear, increase in peak widths between 36 and 47 K, indicating that this regime is dominated by short-range spin correlations.more » Diffuse magnetic scattering persists above 47 K near the position of (100) to at least 200 K, consistent with strong frustration. Reverse Monte Carlo (RMC) modeling of the diffuse scattering from 45 to 200 K finds that the spin-spin correlations between nearest and next-nearest neighbors are antiferromagnetic and ferromagnetic, respectively, at temperatures near the upper ordering temperature, but both become antiferromagnetic and of similar magnitude above 100 K. The significance of this unusual crossover is discussed in light of the super-superexchange interactions between nearest and next-nearest neighbors in this material and the demands of type I order. The dimensionality of the correlations is addressed by reconstructing the scattering in the (hk0) plane using the RMC spin configurations. This indicates that one-dimensional spin correlations dominate at temperatures close to the first transition. In addition, a comparison between mean-field calculations and (hk0) scattering implies that further neighbor couplings play a significant role in the selection of the ground state. Finally, the results and interpretation are compared with those recently published for monoclinic Sr2YRuO6, and similarities and differences are emphasized.« less

  10. Effective Potential Theory for Diffusion in Binary Ionic Mixtures

    NASA Astrophysics Data System (ADS)

    Shaffer, Nathaniel R.; Baalrud, Scott D.; Daligault, Jerome

    2016-10-01

    We present theoretical predictions of diffusion coefficients for classical binary ionic mixtures spanning weak to strong coupling. Strongly coupled, classical ionic mixtures are realized in non-neutral plasmas, and they serve as a useful reference system for ultracold plasmas and warm dense matter. We model many-body correlation effects on transport by treating binary interactions via the potential of mean force and by treating the Coulomb hole around each ion with an effective exclusion radius. This approach is known to agree closely with molecular dynamics results for the transport properties of single-component plasmas - including warm dense matter - up to the onset of liquid-like correlations, and we find a comparable range of agreement for the interdiffusion coefficient of binary ionic mixtures. We also present the self-diffusion coefficients of the two ion species in a mixture, in light of recent measurements in ultracold neutral plasmas. An outlook for applying the theory to electron-ion transport in the strong coupling regime is also considered. The authors gratefully acknowledge support from NSF Grant PHY-1453736.

  11. Coalescence of binary neutron stars in a scalar-tensor theory of gravity

    NASA Astrophysics Data System (ADS)

    Shibata, Masaru; Taniguchi, Keisuke; Okawa, Hirotada; Buonanno, Alessandra

    2014-04-01

    We carry out numerical-relativity simulations of coalescing binary neutron stars in a scalar-tensor theory that admits spontaneous scalarization. We model neutron stars with realistic equations of state. We choose the free parameters of the theory taking into account the constraints imposed by the latest observations of neutron-star-white-dwarf binaries with pulsar timing. We show that even within those severe constraints, scalarization can still affect the evolution of the binary neutron stars, not only during the late inspiral but also during the merger stage. We also confirm that even when both neutron stars have quite small scalar charge at large separations, they can be strongly scalarized dynamically during the final stages of the inspiral. In particular, we identify the binary parameters for which scalarization occurs either during the late inspiral or only after the onset of the merger when a remnant, supramassive, or hypermassive neutron star is formed. We also discuss how those results can impact the extraction of physical information on gravitational waves once they are detected.

  12. Exploration of direct neutron capture with covariant density functional theory inputs

    NASA Astrophysics Data System (ADS)

    Zhang, Shi-Sheng; Peng, Jin-Peng; Smith, M. S.; Arbanas, G.; Kozub, R. L.

    2015-04-01

    Predictions of direct neutron capture are of vital importance for simulations of nucleosynthesis in supernovae, merging neutron stars, and other astrophysical environments. We calculated direct capture cross sections using nuclear structure information obtained from a covariant density functional theory as input for the fresco coupled reaction channels code. We investigated the impact of pairing, spectroscopic factors, and optical potentials on our results to determine a robust method to calculate cross sections of direct neutron capture on exotic nuclei. Our predictions agree reasonably well with experimental cross section data for the closed shell nuclei 16O and 48Ca, and for the exotic nucleus 36S . We then used this approach to calculate the direct neutron capture cross section on the doubly magic unstable nucleus 132Sn which is of interest for the astrophysical r-process.

  13. Statistical theory of slip channels in neutron-irradiated metals

    NASA Astrophysics Data System (ADS)

    Zaiser, M.

    The microstructure of high-dose neutron-irradiated metals is characterized by a large density of point-defect agglomerates. During plastic deformation, these agglomerates are swept up by the glide dislocations. This goes along with a strong localization of slip within lamellar regions that correspond, on the microstructural level, to almost defect-free slip channels. In close analogy with previous work, where slip channels in low-temperature predeformed bcc metals have been studied, a statistical model of the microstructural evolution is formulated. Theoretical expressions for the geometrical characteristics and the deformation properties of the microstructure are derived. The theoretical results are compared to experimental findings.

  14. Empirical Proton-Neutron Interactions and Nuclear Density Functional Theory: Global, Regional, and Local Comparisons

    SciTech Connect

    Stoitsov, Mario; Cakirli, R. B.; Casten, R. F.; Nazarewicz, Witold; Satula, W.

    2007-01-01

    Calculations of nuclear masses, using nuclear density functional theory, are presented for even-even nuclei spanning the nuclear chart. The resulting binding energy differences can be interpreted in terms of valence proton-neutron interactions. These are compared globally, regionally, and locally with empirical values. Overall, excellent agreement is obtained. Discrepancies highlight neglected degrees of freedom and can point to improved density functionals.

  15. Empirical Proton-Neutron Interactions and Nuclear Density Functional Theory: Global, Regional, and Local Comparisons

    SciTech Connect

    Stoitsov, M.; Cakirli, R. B.; Casten, R. F.; Nazarewicz, W.; Satula, W.

    2007-03-30

    Calculations of nuclear masses, using nuclear density functional theory, are presented for even-even nuclei spanning the nuclear chart. The resulting binding energy differences can be interpreted in terms of valence proton-neutron interactions. These are compared globally, regionally, and locally with empirical values. Overall, excellent agreement is obtained. Discrepancies highlight neglected degrees of freedom and can point to improved density functionals.

  16. Empirical proton-neutron interactions and nuclear density functional theory: global, regional, and local comparisons.

    PubMed

    Stoitsov, M; Cakirli, R B; Casten, R F; Nazarewicz, W; Satuła, W

    2007-03-30

    Calculations of nuclear masses, using nuclear density functional theory, are presented for even-even nuclei spanning the nuclear chart. The resulting binding energy differences can be interpreted in terms of valence proton-neutron interactions. These are compared globally, regionally, and locally with empirical values. Overall, excellent agreement is obtained. Discrepancies highlight neglected degrees of freedom and can point to improved density functionals.

  17. Lithium diffusion in congruent LiNbO3 single crystals at low temperatures probed by neutron reflectometry.

    PubMed

    Hüger, E; Rahn, J; Stahn, J; Geue, T; Heitjans, P; Schmidt, H

    2014-02-28

    The self-diffusion of lithium in congruent LiNbO3 single crystals was investigated at low temperatures between 379 and 523 K by neutron reflectometry. From measurements on (6)LiNbO3 (amorphous film)/(nat)LiNbO3 (single crystal) samples, Li self-diffusivities were determined in single crystals down to extremely low values of 1 × 10(-25) m(2) s(-1) on small length scales of 1-10 nm. The measured diffusivities are in excellent agreement with (extrapolated) literature data obtained by experiments based on Secondary Ion Mass Spectrometry and Impedance Spectroscopy. The tracer diffusivities can be described by a single Arrhenius line over ten orders of magnitude with an activation enthalpy of 1.33 eV, which corresponds to the migration energy of a single Li vacancy. A deviation from the Arrhenius behaviour at low temperatures, e.g., due to defect cluster formation is not observed.

  18. Development of an efficient multigrid method for the NEM form of the multigroup neutron diffusion equation

    NASA Astrophysics Data System (ADS)

    Al-Chalabi, Rifat M. Khalil

    1997-09-01

    Development of an improvement to the computational efficiency of the existing nested iterative solution strategy of the Nodal Exapansion Method (NEM) nodal based neutron diffusion code NESTLE is presented. The improvement in the solution strategy is the result of developing a multilevel acceleration scheme that does not suffer from the numerical stalling associated with a number of iterative solution methods. The acceleration scheme is based on the multigrid method, which is specifically adapted for incorporation into the NEM nonlinear iterative strategy. This scheme optimizes the computational interplay between the spatial discretization and the NEM nonlinear iterative solution process through the use of the multigrid method. The combination of the NEM nodal method, calculation of the homogenized, neutron nodal balance coefficients (i.e. restriction operator), efficient underlying smoothing algorithm (power method of NESTLE), and the finer mesh reconstruction algorithm (i.e. prolongation operator), all operating on a sequence of coarser spatial nodes, constitutes the multilevel acceleration scheme employed in this research. Two implementations of the multigrid method into the NESTLE code were examined; the Imbedded NEM Strategy and the Imbedded CMFD Strategy. The main difference in implementation between the two methods is that in the Imbedded NEM Strategy, the NEM solution is required at every MG level. Numerical tests have shown that the Imbedded NEM Strategy suffers from divergence at coarse- grid levels, hence all the results for the different benchmarks presented here were obtained using the Imbedded CMFD Strategy. The novelties in the developed MG method are as follows: the formulation of the restriction and prolongation operators, and the selection of the relaxation method. The restriction operator utilizes a variation of the reactor physics, consistent homogenization technique. The prolongation operator is based upon a variant of the pin power

  19. Convergence analysis of two-node CMFD method for two-group neutron diffusion eigenvalue problem

    SciTech Connect

    Jeong, Yongjin; Park, Jinsu; Lee, Hyun Chul; Lee, Deokjung

    2015-12-01

    In this paper, the nonlinear coarse-mesh finite difference method with two-node local problem (CMFD2N) is proven to be unconditionally stable for neutron diffusion eigenvalue problems. The explicit current correction factor (CCF) is derived based on the two-node analytic nodal method (ANM2N), and a Fourier stability analysis is applied to the linearized algorithm. It is shown that the analytic convergence rate obtained by the Fourier analysis compares very well with the numerically measured convergence rate. It is also shown that the theoretical convergence rate is only governed by the converged second harmonic buckling and the mesh size. It is also noted that the convergence rate of the CCF of the CMFD2N algorithm is dependent on the mesh size, but not on the total problem size. This is contrary to expectation for eigenvalue problem. The novel points of this paper are the analytical derivation of the convergence rate of the CMFD2N algorithm for eigenvalue problem, and the convergence analysis based on the analytic derivations.

  20. Atomic parity nonconservation, neutron radii, and effective field theories of nuclei

    SciTech Connect

    Sil, Tapas; Centelles, M.; Vinas, X.; Piekarewicz, J.

    2005-04-01

    Accurately calibrated effective field theories are used to compute atomic parity nonconserving (APNC) observables. Although accurately calibrated, these effective field theories predict a large spread in the neutron skin of heavy nuclei. Whereas the neutron skin is strongly correlated to numerous physical observables, in this contribution we focus on its impact on new physics through APNC observables. The addition of an isoscalar-isovector coupling constant to the effective Lagrangian generates a wide range of values for the neutron skin of heavy nuclei without compromising the success of the model in reproducing well-constrained nuclear observables. Earlier studies have suggested that the use of isotopic ratios of APNC observables may eliminate their sensitivity to atomic structure. This leaves nuclear structure uncertainties as the main impediment for identifying physics beyond the standard model. We establish that uncertainties in the neutron skin of heavy nuclei are at present too large to measure isotopic ratios to better than the 0.1% accuracy required to test the standard model. However, we argue that such uncertainties will be significantly reduced by the upcoming measurement of the neutron radius in {sup 208}Pb at the Jefferson Laboratory.

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

    ERIC Educational Resources Information Center

    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…

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

    ERIC Educational Resources Information Center

    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…

  3. Use of Diffusion of Innovations Theory To Drive a Federal Agency's Program Evaluation.

    ERIC Educational Resources Information Center

    Hubbard, Susan M.; Hayashi, Susan W.

    2003-01-01

    Provides the conceptual framework for the Treatment Improvement Protocols (TIPs) evaluation project, using the diffusion of innovations theory as the theoretical foundation to understand and assess the development of TIPs. Summarizes principles of diffusion theory, and discusses how the model was used to structure the TIPs studies. (SLD)

  4. Use of Diffusion of Innovations Theory To Drive a Federal Agency's Program Evaluation.

    ERIC Educational Resources Information Center

    Hubbard, Susan M.; Hayashi, Susan W.

    2003-01-01

    Provides the conceptual framework for the Treatment Improvement Protocols (TIPs) evaluation project, using the diffusion of innovations theory as the theoretical foundation to understand and assess the development of TIPs. Summarizes principles of diffusion theory, and discusses how the model was used to structure the TIPs studies. (SLD)

  5. Statistical theories of neutron cross-sections of the actinides

    NASA Astrophysics Data System (ADS)

    Lynn, J. E.

    1985-01-01

    The methods of treating resonance levels in statistical Hauser-Feshbach theory are reviewed. Special attention is paid to the fluctuations introduced by intermediate structure in the fission channels. The statistical theory is applied to a number of problems in the analysis of fission cross-sections of the actinides. It is shown how information on the structure of highly deformed nuclei may be obtained from such studies.

  6. Constraints on Neutron Star Radii Based on Chiral Effective Field Theory Interactions

    SciTech Connect

    Hebeler, K.; Lattimer, J. M.; Pethick, C. J.; Schwenk, A.

    2010-10-15

    We show that microscopic calculations based on chiral effective field theory interactions constrain the properties of neutron-rich matter below nuclear densities to a much higher degree than is reflected in commonly used equations of state. Combined with observed neutron star masses, our results lead to a radius R=9.7-13.9 km for a 1.4M{sub {center_dot}} star, where the theoretical range is due, in about equal amounts, to uncertainties in many-body forces and to the extrapolation to high densities.

  7. Interaction of a weak gravitational wave with the electromagnetic field of a neutron star in the field theory of gravitation and in the general theory of relativity

    SciTech Connect

    Denisov, V.I.; Eliseev, V.A.

    1986-05-01

    This paper studies the interaction of a weak gravitational wave and the electromagnetic field of a neutron star from the point of view of two theories: the linear variant of the field theory of gravitation and the general theory of relativity. The obtained solutions are used to analyze the possibilities of establishing experimentally which of the two theories describes reality adequately.

  8. Numerical solution of the equation of neutrons transport on plane geometry by analytical schemes using acceleration by synthetic diffusion

    NASA Astrophysics Data System (ADS)

    Alonso-Vargas, G.

    A computer program has been developed which uses a technique of synthetic acceleration by diffusion by analytical schemes. Both in the diffusion equation as in that of transport, analytical schemes were used which allowed a substantial time saving in the number of iterations required by source iteration method to obtain the K(sub e)ff. The program developed ASD (Synthetic Diffusion Acceleration) by diffusion was written in FORTRAN and can be executed on a personal computer with a hard disc and mathematical O-processor. The program is unlimited as to the number of regions and energy groups. The results obtained by the ASD program for K(sub e)ff is nearly completely concordant with those obtained by utilizing the ANISN-PC code for different analytical type problems in this work. The ASD program allowed obtention of an approximate solution of the neutron transport equation with a relatively low number of internal reiterations with good precision. One of its applications would be in the direct determinations of axial distribution neutronic flow in a fuel assembly as well as in the obtention of the effective multiplication factor.

  9. Dynamical theory applications to neutron scattering from periodic nanostructures

    NASA Astrophysics Data System (ADS)

    Ashkar, Rana

    The self-assembly of matter in nano-confinements is a potential cost-effective method for fabricating ultra-dense films of ordered nanomaterials. Non-destructively probing the depth-dependent lateral order in such films challenges conventional microscopy techniques, and the submicron size of a single confinement is impractical for scattering experiments. This problem can be overcome if the confining medium is made up of an array of identical confining cells, such as a diffraction grating, because scattering then appears at Bragg peaks. The caveat is that the periodicity of the sample amplifies dynamical scattering effects that are not accounted for in approximate scattering theories and a complete dynamical theory (DT) calculation becomes unavoidable. Unlike traditional diffraction techniques that measure in reciprocal space and must resolve individual Bragg peaks, the Spin-Echo Scattering Angle Measurement (SESAME) technique overcomes this resolution problem by Fourier transforming the scattering signal and directly measuring real-space density correlations. In addition, the technique allows access to length scales of interest (few-tens-of-nanometers to several-microns). The combination of DT and SESAME has been successfully tested on periodic nanostructures and has been implemented in the study of confined matter. The dynamical theory can also be used as a reference for studying the limits of validity of approximate theories (such as DWBA and POA) on periodic systems.

  10. On a Procedure for Analyzing Certain Problems of Diffusion Theory.

    DTIC Science & Technology

    PARTIAL DIFFERENTIAL EQUATIONS, DIFFUSION ), BOUNDARY VALUE PROBLEMS, BOUNDARY VALUE PROBLEMS, INTEGRAL TRANSFORMS, COMPLEX VARIABLES, CONDUCTION(HEAT TRANSFER), ELECTRICAL CONDUCTIVITY, FLUID FLOW, BESSEL FUNCTIONS

  11. Neutron stars and supernova explosions in the framework of Landau's theory

    NASA Astrophysics Data System (ADS)

    Zheng, Hua; Sahagun, Jaime; Bonasera, Aldo

    2015-07-01

    In this paper, a general formula of the symmetry energy for many-body interaction is proposed and the commonly used two-body interaction symmetry energy is recovered. Within Landau's theory (Lt), we generalize two equations of state (EoS) CCSδ3 and CCSδ5 to asymmetric nuclear matter. We assume that the density and density difference between protons and neutrons divided by their sum are order parameters. We use different EoS to study neutron stars by solving the TOV equations. We demonstrate that different EoS give different mass and radius relation for neutron stars even when they have exactly the same ground state (gs) properties (E/A, ρ0, K, S, L and Ksym). Furthermore, for one EoS we change Ksym and fix all the other gs parameters. We find that for some Ksym the EoS becomes unstable at high density even for neutron matter. This suggests that a neutron star (NS) can exist below and above the instability region but in different states: a quark gluon plasma (QGP) at high density and baryonic matter at low density. If the star's central density is in the instability region, then we associate these conditions to the occurrence of supernovae (SN).

  12. Asymmetric nuclear matter and neutron star properties within the extended Brueckner theory

    NASA Astrophysics Data System (ADS)

    Hassaneen, Khaled S. A.

    2017-01-01

    Microscopically, the equation of state (EOS) and other properties of asymmetric nuclear matter at zero temperature have been investigated extensively by adopting the non-relativistic Brueckner-Hartree-Fock (BHF) and the extended BHF approaches by using the self-consistent Green's function approach or by including a phenomenological three-body force. Once three-body forces are introduced, the phenomenological saturation point is reproduced and the theory is applied to the study of neutron star properties. We can calculate the total mass and radius for neutron stars using various equations of state at high densities in β-equilibrium without hyperons. A comparison with other microscopic predictions based on non-relativistic and density-dependent relativistic mean-field calculations has been done. It is found that relativistic EOS yields however larger mass and radius for neutron star than predictions based on non-relativistic approaches. Also the three-body force plays a crucial role to deduce the theoretical value of the maximum mass of neutron stars in agreement with recent measurements of the neutron star mass.

  13. Two-dimensional finite element neutron diffusion analysis using hierarchic shape functions

    SciTech Connect

    Carpenter, D.C.

    1997-04-01

    Recent advances have been made in the use of p-type finite element method (FEM) for structural and fluid dynamics problems that hold promise for reactor physics problems. These advances include using hierarchic shape functions, element-by-element iterative solvers and more powerful mapping techniques. Use of the hierarchic shape functions allows greater flexibility and efficiency in implementing energy-dependent flux expansions and incorporating localized refinement of the solution space. The irregular matrices generated by the p-type FEM can be solved efficiently using element-by-element conjugate gradient iterative solvers. These solvers do not require storage of either the global or local stiffness matrices and can be highly vectorized. Mapping techniques based on blending function interpolation allow exact representation of curved boundaries using coarse element grids. These features were implemented in a developmental two-dimensional neutron diffusion program based on the use of hierarchic shape functions (FEM2DH). Several aspects in the effective use of p-type analysis were explored. Two choices of elemental preconditioning were examined--the proper selection of the polynomial shape functions and the proper number of functions to use. Of the five shape function polynomials tested, the integral Legendre functions were the most effective. The serendipity set of functions is preferable over the full tensor product set. Two global preconditioners were also examined--simple diagonal and incomplete Cholesky. The full effectiveness of the finite element methodology was demonstrated on a two-region, two-group cylindrical problem but solved in the x-y coordinate space, using a non-structured element grid. The exact, analytic eigenvalue solution was achieved with FEM2DH using various combinations of element grids and flux expansions.

  14. Monoclinic β-Li2TiO3: Neutron diffraction study and estimation of Li diffusion pathways

    NASA Astrophysics Data System (ADS)

    Monchak, M.; Dolotko, O.; Mühlbauer, M. J.; Baran, V.; Senyshyn, A.; Ehrenberg, H.

    2016-11-01

    A neutron powder diffraction study on lithium titanate Li2TiO3 was performed at low temperatures. The monoclinic β-phase has been found to be stable over the whole investigated range of temperatures (4 K-300 K). A smooth and nonlinear increase of the lattice parameters has been observed upon heating and correlated to the behavior of interatomic distances. Lithium diffusion pathways in Li2TiO3 were estimated theoretically on the basis of the obtained structural data using bond-valence modeling. Experimentally diffusion pathways were evaluated by analysis of the negative nuclear scattering densities at 1073 K, which were reconstructed using a maximum entropy method. Although the bond-valence mismatch map indicated a possible Li diffusion either in ab plane or along c direction, analysis of the experimental data revealed that Li migration is thermodynamically less feasible in latter case.

  15. Ab initio theories for light nuclei and neutron stars

    NASA Astrophysics Data System (ADS)

    Gezerlis, Alexandros

    2016-09-01

    In this talk I will touch upon several features of modern ab initio low-energy nuclear theory. I will start by discussing what ``ab initio'' means in this context. Specifically, I will spend some time going over nucleon-nucleon and three-nucleon interactions and their connections with the underlying theory of Quantum Chromodynamics. I will then show how these interactions are used to describe light nuclei using essentially exact few-body methods. I will then discuss heavier systems, especially those of astrophysical relevance, as well as the methods used to tackle them. This work was supported by the Natural Sciences and Engineering Research Council (NSERC) of Canada and the Canada Foundation for Innovation (CFI).

  16. Field-theory calculation of the electric dipole moment of the neutron and paramagnetic atoms

    NASA Astrophysics Data System (ADS)

    Griffith, Joel; Blundell, Steven; Sapirstein, Jonathan

    2013-04-01

    Electric dipole moments (edms) of bound states that arise from the constituents having edms are studied with field-theoretic techniques. The systems treated are the neutron and a set of paramagnetic atoms. In the latter case it is well known that the atomic edm differs greatly from the electron edm when the internal electric fields of the atom are taken into account. In the nonrelativistic limit these fields lead to a complete suppression, but for heavy atoms large enhancement factors are present. A general bound-state field theory approach applicable to both the neutron and paramagnetic atoms is set up. It is applied first to the neutron, treating the quarks as moving freely in a confining spherical well. It is shown that the effect of internal electric fields is small in this case. The atomic problem is then revisited using field-theory techniques in place of the usual Hamiltonian methods, and the atomic enhancement factor is shown to be consistent with previous calculations. Possible application of bound-state techniques to other sources of the neutron edm is discussed.

  17. Linking the diffusion of water in compacted clays at two different time scales: tracer through-diffusion and quasielastic neutron scattering.

    PubMed

    González Sánchez, Fátima; Gimmi, Thomas; Jurányi, Fanni; Van Loon, Luc; Diamond, Larryn W

    2009-05-15

    Diffusion of water and solutes through compacted clays or claystones is important when assessing the barrier function of engineered or geological barriers in waste disposal. The shape and the connectivity of the pore network as well as electrostatic interactions between the diffusant and the charged clay surfaces or cations compensating negative surface charges affect the resistance of the porous medium to diffusion. Comparing diffusion measurements performed at different spatial or time scales allows identification and extraction of the different factors. We quantified the electrostatic constraint q for five different highly compacted clays (rhob = 1.85 +/- 0.05 g/cm3) using quasielastic neutron scattering (QENS) data. We then compared the QENS data with macroscopic diffusion data for the same clays and could derive the true geometric tortuosities G of the samples. Knowing the geometric and electrostatic factors for the different clays is essential when trying to predict diffusion coefficients for other conditions. We furthermore compared the activation energies Ea for diffusion at the two measurement scales. Because Ea is mostly influenced by the local, pore scale surroundings of the water, we expected the results to be similar at both scales. This was indeed the case for the nonswelling clays kaolinite and illite, which had Ea values lower than that of bulk water, but not for montmorillonite, which had values lower than that in bulk water at the microscopic scale, but larger at the macroscopic scale. The differences could be connected to the strongly temperature dependent mobility of the cations in the clays, which may act as local barriers in the narrow pores at low temperatures.

  18. Many-particle theory of nuclear system with application to neutron-star matter and other systems

    NASA Technical Reports Server (NTRS)

    Yang, C. H.

    1978-01-01

    General problems in nuclear-many-body theory were considered. Superfluid states of neutron star matter and other strongly interacting many-fermion systems were analyzed by using the soft-core potential of Reid. The pion condensation in neutron star matter was also treated.

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

    ERIC Educational Resources Information Center

    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…

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

    ERIC Educational Resources Information Center

    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…

  1. Diffusive properties of water in Artemia cysts as determined from quasi-elastic neutron scattering spectra. [Artemia shrimp

    SciTech Connect

    Trantham, E.C.; Rorschach, H.E.; Clegg, J.S.; Hazlewood, C.F.; Nicklow, R.M.; Wakabayashi, N.

    1984-05-01

    Results have been obtained on the quasi-elastic spectra of neutrons scattered from pure water, 20% agarose gel (hydration four grams H/sub 2/O per gram of dry solid) and cysts of the brine shrimp Artemia for hydrations between 0.10 and 1.2 grams H/sub 2/O per gram of dry solids. The spectra were interpreted using a two-component model that included contributions from the covalently bonded protons and the hydration water, and a mobile water fraction. The mobile fraction was described by a jump-diffusion correlation function for the translation motion and a simple diffusive orientational correlation function. The results for the line widths ..gamma..(Q/sup 2/) for pure water were in good agreement with previous measurements. The agarose results were consistent with NMR measurements that show a slightly reduced translational diffusion for the mobile water fraction. The Artemia results show that the translational diffusion coefficient of the mobile water fraction was greatly reduced from that of pure water. The line width was determined mainly by the rotational motion, which was also substantially reduced from the pure water value as determined from dielectric relaxation studies. The translational and rotational diffusion parameters were consistent with the NMR measurements of diffusion and relaxation. Values for the hydration fraction and the mean square thermal displacement as determined from the Q-dependence of line areas were also obtained.

  2. Neutron Resonance Theory for Nuclear Reactor Applications: Modern Theory and Practices.

    SciTech Connect

    Hwang, Richard N.; Blomquist, Roger N.; Leal, Luiz C.; Yang, Won Sik

    2016-09-24

    The neutron resonance phenomena constitute one of the most fundamental subjects in nuclear physics as well as in reactor physics. It is the area where the concepts of nuclear interaction and the treatment of the neutronic balance in reactor fuel lattices become intertwined. The latter requires the detailed knowledge of resonance structures of many nuclides of practical interest to the development of nuclear energy. The most essential element in reactor physics is to provide an accurate account of the intricate balance between the neutrons produced by the fission process and neutrons lost due to the absorption process as well as those leaking out of the reactor system. The presence of resonance structures in many major nuclides obviously plays an important role in such processes. There has been a great deal of theoretical and practical interest in resonance reactions since Fermi’s discovery of resonance absorption of neutrons as they were slowed down in water. The resonance absorption became the center of attention when the question was raised as to the feasibility of the self-sustaining chain reaction in a natural uranium-fueled system. The threshold of the nuclear era was crossed almost eighty years ago when Fermi and Szilard observed that a substantial reduction in resonance absorption is possible if the uranium was made into the form of lumps instead of a homogeneous mixture with water. In the West, the first practical method for estimating the resonance escape probability in a reactor cell was pioneered by Wigner et al in early forties.

  3. Hyperons in neutron stars within an Eddington-inspired Born-Infeld theory of gravity

    NASA Astrophysics Data System (ADS)

    Qauli, A. I.; Iqbal, M.; Sulaksono, A.; Ramadhan, H. S.

    2016-05-01

    We investigate the mass-radius relation of the neutron star (NS) with hyperons inside its core by using the Eddington-inspired Born-Infeld (EiBI) theory of gravity. The equation of state of the star is calculated by using the relativistic mean field model under which the standard SU(6) prescription and hyperon potential depths are used to determine the hyperon coupling constants. We found that, for 4 ×106 m2≲κ ≲6 ×106 m2 , the corresponding NS mass and radius predicted by the EiBI theory of gravity is compatible with observational constraints of maximum NS mass and radius. The corresponding κ value is also compatible with the κ range predicted by the astrophysical-cosmological constraints. We also found that the parameter κ could control the size and the compactness of a neutron star.

  4. Fluid Registration of Diffusion Tensor Images Using Information Theory

    PubMed Central

    Chiang, Ming-Chang; Leow, Alex D.; Klunder, Andrea D.; Dutton, Rebecca A.; Barysheva, Marina; Rose, Stephen E.; McMahon, Katie L.; de Zubicaray, Greig I.; Toga, Arthur W.; Thompson, Paul M.

    2008-01-01

    We apply an information-theoretic cost metric, the symmetrized Kullback-Leibler (sKL) divergence, or J-divergence, to fluid registration of diffusion tensor images. The difference between diffusion tensors is quantified based on the sKL-divergence of their associated probability density functions (PDFs). Three-dimensional DTI data from 34 subjects were fluidly registered to an optimized target image. To allow large image deformations but preserve image topology, we regularized the flow with a large-deformation diffeomorphic mapping based on the kinematics of a Navier-Stokes fluid. A driving force was developed to minimize the J-divergence between the deforming source and target diffusion functions, while reorienting the flowing tensors to preserve fiber topography. In initial experiments, we showed that the sKL-divergence based on full diffusion PDFs is adaptable to higher-order diffusion models, such as high angular resolution diffusion imaging (HARDI). The sKL-divergence was sensitive to subtle differences between two diffusivity profiles, showing promise for nonlinear registration applications and multisubject statistical analysis of HARDI data. PMID:18390342

  5. Neutron matter at next-to-next-to-next-to-leading order in chiral effective field theory.

    PubMed

    Tews, I; Krüger, T; Hebeler, K; Schwenk, A

    2013-01-18

    Neutron matter presents a unique system for chiral effective field theory because all many-body forces among neutrons are predicted to next-to-next-to-next-to-leading order (N(3)LO). We present the first complete N(3)LO calculation of the neutron matter energy. This includes the subleading three-nucleon forces for the first time and all leading four-nucleon forces. We find relatively large contributions from N(3)LO three-nucleon forces. Our results provide constraints for neutron-rich matter in astrophysics with controlled theoretical uncertainties.

  6. Neutron Matter at Next-to-Next-to-Next-to-Leading Order in Chiral Effective Field Theory

    NASA Astrophysics Data System (ADS)

    Tews, I.; Krüger, T.; Hebeler, K.; Schwenk, A.

    2013-01-01

    Neutron matter presents a unique system for chiral effective field theory because all many-body forces among neutrons are predicted to next-to-next-to-next-to-leading order (N3LO). We present the first complete N3LO calculation of the neutron matter energy. This includes the subleading three-nucleon forces for the first time and all leading four-nucleon forces. We find relatively large contributions from N3LO three-nucleon forces. Our results provide constraints for neutron-rich matter in astrophysics with controlled theoretical uncertainties.

  7. Theory of inelastic neutron scattering in a field-induced spin-nematic state

    NASA Astrophysics Data System (ADS)

    Smerald, Andrew; Ueda, Hiroaki T.; Shannon, Nic

    2015-05-01

    We develop a theory of spin excitations in a field-induced spin-nematic state, and use it to show how a spin-nematic order can be indentified using inelastic neutron scattering. We concentrate on two-dimensional frustrated ferromagnets, for which a two-sublattice, bond-centered spin-nematic state is predicted to exist over a wide range of parameters. First, to clarify the nature of spin-excitations, we introduce a soluble spin-1 model, and use this to derive a continuum field theory, applicable to any two-sublattice spin-nematic state. We then parameterize this field theory, using diagrammatic calculations for a realistic microscopic model of a spin-1/2 frustrated ferromagnet, and show how it can be used to make predictions for inelastic neutron scattering. As an example, we show quantitative predictions for inelastic scattering of neutrons from BaCdVO(PO 4)2 , a promising candidate to realize a spin-nematic state at an achievable h ˜4 T. We show that in this material it is realistic to expect a ghostly Goldstone mode, signalling spin-nematic order, to be visible in experiment.

  8. Self-consistent theory of ionic diffusion across material interfaces

    NASA Astrophysics Data System (ADS)

    Nachev, I.; Balkanski, M.

    1994-03-01

    Ion diffusion across material interfaces is considered in the framework of the one-dimensional lattice-gas model of hopping diffusion, which is generalized to include the space-charge effects near the solid-solid interface, by solving the coupled diffusion and Poisson equations with appropriate boundary conditions. Overvoltage measurements on InSe, and dielectric loss measurements on the ternary glass B2O3-0.5Li20-0.15Li2SO4 are used to determine the field-free hopping rates in the two materials. The influence of the Coulomb correlations on the ion diffusion is demonstrated and numerical illustrative examples are presented for different values of the model parameters. An important application of these results is the simulation of charge transfer across the interface glass-intercalate in a thin-film battery.

  9. Application of Diffusion of Innovations Theory to the TIPs Evaluation Project Results and Beyond.

    ERIC Educational Resources Information Center

    Hubbard, Susan M.; Huang, Judy Y.; Mulvey, Kevin P.

    2003-01-01

    Summarizes the results from four major studies under the Treatment Improvement Protocols (TIPs) evaluation project and uses the diffusion of innovations theory as a theoretical framework to understand substance abuse treatment providers awareness, attitudes, and practices regarding TIPs. (SLD)

  10. Application of Diffusion of Innovations Theory to the TIPs Evaluation Project Results and Beyond.

    ERIC Educational Resources Information Center

    Hubbard, Susan M.; Huang, Judy Y.; Mulvey, Kevin P.

    2003-01-01

    Summarizes the results from four major studies under the Treatment Improvement Protocols (TIPs) evaluation project and uses the diffusion of innovations theory as a theoretical framework to understand substance abuse treatment providers awareness, attitudes, and practices regarding TIPs. (SLD)

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

    ERIC Educational Resources Information Center

    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…

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

    ERIC Educational Resources Information Center

    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…

  13. Contribution to the theory of positive muon diffusion in metals at low temperature

    SciTech Connect

    Yaouanc, A.

    1983-01-01

    We study the temperature dependence of the ..mu../sup +/ diffusion in a metal within the small polaron theory. The geometry of the strain field due to an impurity is shown to strongly influence the ..mu../sup +/ diffusion properties. We reanalyzed part of the Al data.

  14. Neutron Diffusion in a Space Lattice of Fissionable and Absorbing Materials

    DOE R&D Accomplishments Database

    Feynman, R. P.; Welton, T. A.

    1946-08-27

    Methods are developed for estimating the effect on a critical assembly of fabricating it as a lattice rather than in the more simply interpreted homogeneous manner. An idealized case is discussed supposing an infinite medium in which fission, elastic scattering and absorption can occur, neutrons of only one velocity present, and the neutron m.f.p. independent of position and equal to unity with the unit of length used.

  15. Reliability theory for diffusion processes on interconnected networks

    NASA Astrophysics Data System (ADS)

    Khorramzadeh, Yasamin; Youssef, Mina; Eubank, Stephen

    2014-03-01

    We present the concept of network reliability as a framework to study diffusion dynamics in interdependent networks. We illustrate how different outcomes of diffusion processes, such as cascading failure, can be studied by estimating the reliability polynomial under different reliability rules. As an example, we investigate the effect of structural properties on diffusion dynamics for a few different topologies of two coupled networks. We evaluate the effect of varying the probability of failure propagating along the edges, both within a single network as well as between the networks. We exhibit the sensitivity of interdependent network reliability and connectivity to edge failures in each topology. Network Dynamics and Simulation Science Laboratory, Virginia Bioinformatics Institute, Virginia Tech, Blacksburg, Virginia 24061, USA.

  16. Denoising of diffusion MRI using random matrix theory.

    PubMed

    Veraart, Jelle; Novikov, Dmitry S; Christiaens, Daan; Ades-Aron, Benjamin; Sijbers, Jan; Fieremans, Els

    2016-11-15

    We introduce and evaluate a post-processing technique for fast denoising of diffusion-weighted MR images. By exploiting the intrinsic redundancy in diffusion MRI using universal properties of the eigenspectrum of random covariance matrices, we remove noise-only principal components, thereby enabling signal-to-noise ratio enhancements. This yields parameter maps of improved quality for visual, quantitative, and statistical interpretation. By studying statistics of residuals, we demonstrate that the technique suppresses local signal fluctuations that solely originate from thermal noise rather than from other sources such as anatomical detail. Furthermore, we achieve improved precision in the estimation of diffusion parameters and fiber orientations in the human brain without compromising the accuracy and spatial resolution.

  17. Diffusion theory of decision making in continuous report.

    PubMed

    Smith, Philip L

    2016-07-01

    I present a diffusion model for decision making in continuous report tasks, in which a continuous, circularly distributed, stimulus attribute in working memory is matched to a representation of the attribute in the stimulus display. Memory retrieval is modeled as a 2-dimensional diffusion process with vector-valued drift on a disk, whose bounding circle represents the decision criterion. The direction and magnitude of the drift vector describe the identity of the stimulus and the quality of its representation in memory, respectively. The point at which the diffusion exits the disk determines the reported value of the attribute and the time to exit the disk determines the decision time. Expressions for the joint distribution of decision times and report outcomes are obtained by means of the Girsanov change-of-measure theorem, which allows the properties of the nonzero-drift diffusion process to be characterized as a function of a Euclidian-distance Bessel process. Predicted report precision is equal to the product of the decision criterion and the drift magnitude and follows a von Mises distribution, in agreement with the treatment of precision in the working memory literature. Trial-to-trial variability in criterion and drift rate leads, respectively, to direct and inverse relationships between report accuracy and decision times, in agreement with, and generalizing, the standard diffusion model of 2-choice decisions. The 2-dimensional model provides a process account of working memory precision and its relationship with the diffusion model, and a new way to investigate the properties of working memory, via the distributions of decision times. (PsycINFO Database Record (c) 2016 APA, all rights reserved).

  18. Theory of vortices in hybridized ballistic/diffusive-band superconductors

    NASA Astrophysics Data System (ADS)

    Tanaka, K.; Eschrig, M.; Agterberg, D. F.

    2007-06-01

    We study the electronic structure in the vicinity of a vortex in a two-band superconductor in which the quasiparticle motion is ballistic in one band and diffusive in the other. This study is based on a model appropriate for such a case, that we have introduced recently [Tanaka , Phys. Rev. B 73, 220501(R) (2006)]. We argue that in the two-band superconductor MgB2 , such a case is realized. Motivated by the experimental findings on MgB2 , we assume that superconductivity in the diffusive band is “weak,” i.e., mostly induced. We examine intriguing features of the order parameter, the current density, and the vortex core spectrum in the “strong” ballistic band under the influence of hybridization with the “weak” diffusive band. Although the order parameter in the diffusive band is induced, the characteristic length scales in the two bands differ due to Coulomb interactions. The current density in the vortex core is dominated by the contribution from the ballistic band, while outside the core the contribution from the diffusive band can be substantial, or even dominating. The current density in the diffusive band has strong temperature dependence, exhibiting the Kramer-Pesch effect when hybridization is strong. A particularly interesting feature of our model is the possibility of additional bound states near the gap edge in the ballistic band, that are prominent in the vortex center spectra. This contrasts with the single band case, where there is no gap-edge bound state in the vortex center. We find the above-mentioned unique features for parameter values relevant for MgB2 .

  19. Δ (1232 ) effects in density-dependent relativistic Hartree-Fock theory and neutron stars

    NASA Astrophysics Data System (ADS)

    Zhu, Zhen-Yu; Li, Ang; Hu, Jin-Niu; Sagawa, Hiroyuki

    2016-10-01

    The density-dependent relativistic Hartree-Fock (DDRHF) theory is extended to include Δ isobars for the study of dense nuclear matter and neutron stars. To this end, we solve the Rarita-Schwinger equation for spin-3/2 particle. Both the direct and exchange terms of the Δ isobars' self-energies are evaluated in detail. In comparison with the relativistic mean field theory (Hartree approximation), a weaker parameter dependence is found for DDRHF. An early appearance of Δ isobars is recognized at ρB˜0.28 fm-3, comparable with that of hyperons. Also, we find that the Δ isobars' softening of the equation of state is mainly due to the reduced Fock contributions from the coupling of the isoscalar mesons, while the pion contributions are negligibly small. We finally conclude that with typical parameter sets, neutron stars with Δ isobars in their interiors could be as heavy as the two massive pulsars whose masses are precisely measured, with slightly smaller radii than normal neutron stars.

  20. Diffuse cosmic gamma rays: Present status of theory and observation

    NASA Technical Reports Server (NTRS)

    Stecker, F. W.

    1972-01-01

    Positive diffuse gamma ray flux measurements now exist for energies up to the 100 MeV range. The totality of the observations in the 0.001 to 100 MeV range follow an E to the minus 2nd power trend in the differential isotropic photon spectrum but significant features appear. Possible theoretical interpretations of these features are discussed. New results on the diffuse flux from the galaxy substantiate the pion-decay origin hypothesis for gamma radiation above 100 MeV.

  1. Oscillation modes of rapidly rotating neutron stars in scalar-tensor theories of gravity

    NASA Astrophysics Data System (ADS)

    Yazadjiev, Stoytcho S.; Doneva, Daniela D.; Kokkotas, Kostas D.

    2017-09-01

    We perform the first study of the oscillation frequencies of rapidly rotating neutron stars in alternative theories of gravity, focusing mainly on the fundamental f modes. We concentrated on a particular class of alternative theories—the (massive) scalar-tensor theories. The generalization to rapid rotation is important because on one hand the rapid rotation can magnify the deviations from general relativity compared to the static case and on the other hand some of the most efficient emitters of gravitational radiation, such as the binary neutron star merger remnants, are supposed to be rotating close to their Kepler (mass-shedding) limits shortly after their formation. We have constructed several sequences of models starting from the nonrotating case and reaching up to the Kepler limit, with different values of the scalar-tensor theory coupling constant and the scalar field mass. The results show that the deviations from pure Einstein's theory can be significant, especially in the case of nonzero scalar field mass. An important property of the oscillation modes of rapidly rotating stars is that they can become secularly unstable due to the emission of gravitational radiation, the so-called Chandrasekhar-Friedman-Schutz instability. Such unstable modes are efficient emitters of gravitational radiation. Our studies show that the inclusion of a nonzero scalar field would decrease the threshold value of the normalized angular momentum where this instability starts to operate, but the growth time of the instability seems to be increased compared to pure general relativity.

  2. Simulation and optimization of a new focusing polarizing bender for the diffuse neutrons scattering spectrometer DNS at MLZ

    NASA Astrophysics Data System (ADS)

    Nemkovski, K.; Ioffe, A.; Su, Y.; Babcock, E.; Schweika, W.; Brückel, Th

    2017-06-01

    We present the concept and the results of the simulations of a new polarizer for the diffuse neutron scattering spectrometer DNS at MLZ. The concept of the polarizer is based on the idea of a bender made from the stack of the silicon wafers with a double-side supermirror polarizing coating and absorbing spacers in between. Owing to its compact design, such a system provides more free space for the arrangement of other instrument components. To reduce activation of the polarizer in the high intensity neutron beam of the DNS spectrometer we plan to use the Fe/Si supermirrors instead of currently used FeCoV/Ti:N ones. Using the VITESS simulation package we have performed simulations for horizontally focusing polarizing benders with different geometries in the combination with the double-focusing crystal monochromator of DNS. Neutron transmission and polarization efficiency as well as the effects of the focusing for convergent conventional C-benders and S-benders have been analyzed both for wedge-like and plane-parallel convergent geometries of the channels. The results of these simulations and the advantages/disadvantages of the various configurations are discussed.

  3. Theory for the evolution of diffusible external goods.

    PubMed

    Driscoll, William W; Pepper, John W

    2010-09-01

    Organisms from prokaryotes to plants and animals make costly investments in diffusible beneficial external products. While the costs of producing such products are born only by the producer, the benefits may be distributed more widely. How are external goods-producing populations stabilized against invasion by nonproducing variants that receive the benefits without paying the cost? This question parallels the classic question of altruism, but because external goods production need not be altruistic per se, a broader range of conditions may lead to the maintenance of these traits. We start from the physics of diffusion to develop an expression for the conditions that favor the production of diffusible external goods. Important variables in determining the evolutionary outcome include the diffusion coefficient of the good, the distance between individuals, and the uptake rate of the external good. These variables join the coefficient of relatedness and the cost/benefit ratio in an expanded form of Hamilton's rule that includes both selfish and altruistic paths to the evolution of external goods strategies. This expanded framework can be applied to any external goods trait, and is a useful heuristic even when it is difficult to quantify the fitness consequences of producing the good. © 2010 The Author(s). Journal compilation © 2010 The Society for the Study of Evolution.

  4. Cosmological quantum chromodynamics, neutron diffusion, and the production of primordial heavy elements

    NASA Technical Reports Server (NTRS)

    Applegate, J. H.; Hogan, Craig J.; Scherrer, R. J.

    1988-01-01

    A simple one-dimensional model is used to describe the evolution of neutron density before and during nucleosynthesis in a high-entropy bubble left over from the cosmic quark-hadron phase transition. It is shown why cosmic nucleosynthesis in such a neutron-rich environment produces a surfeit of elements heavier than lithium. Analytical and numerical techniques are used to estimate the abundances of carbon, nitrogen, and heavier elements up to Ne-22. A high-density neutron-rich region produces enough primordial N-14 to be observed in stellar atmospheres. It shown that very heavy elements may be created in a cosmological r-process; the neutron exposure in the neutron-rich regions is large enough for the Ne-22 to trigger a catastrophic r-process runaway in which the quantity of heavy elements doubles in much less than an expansion time due to fission cycling. A primordial abundance of r-process elements is predicted to appear as an excess of rare earth elements in extremely metal-poor stars.

  5. Cosmological quantum chromodynamics, neutron diffusion, and the production of primordial heavy elements

    NASA Technical Reports Server (NTRS)

    Applegate, J. H.; Hogan, Craig J.; Scherrer, R. J.

    1988-01-01

    A simple one-dimensional model is used to describe the evolution of neutron density before and during nucleosynthesis in a high-entropy bubble left over from the cosmic quark-hadron phase transition. It is shown why cosmic nucleosynthesis in such a neutron-rich environment produces a surfeit of elements heavier than lithium. Analytical and numerical techniques are used to estimate the abundances of carbon, nitrogen, and heavier elements up to Ne-22. A high-density neutron-rich region produces enough primordial N-14 to be observed in stellar atmospheres. It shown that very heavy elements may be created in a cosmological r-process; the neutron exposure in the neutron-rich regions is large enough for the Ne-22 to trigger a catastrophic r-process runaway in which the quantity of heavy elements doubles in much less than an expansion time due to fission cycling. A primordial abundance of r-process elements is predicted to appear as an excess of rare earth elements in extremely metal-poor stars.

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

    NASA Astrophysics Data System (ADS)

    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.

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

    PubMed

    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.

  8. Knowledge-for-Action Theories in Evaluation: Knowledge Utilization, Diffusion, Implementation, Transfer, and Translation

    ERIC Educational Resources Information Center

    Ottoson, Judith M.

    2009-01-01

    Five knowledge-for-action theories are summarized and compared in this chapter for their evaluation implications: knowledge utilization, diffusion, implementation, transfer, and translation. Usually dispersed across multiple fields and disciplines, these theories are gathered here for a common focus on knowledge and change. Knowledge in some form…

  9. Neutron-star mergers in scalar-tensor theories of gravity

    NASA Astrophysics Data System (ADS)

    Barausse, Enrico; Palenzuela, Carlos; Ponce, Marcelo; Lehner, Luis

    2013-04-01

    Scalar-tensor theories of gravity are natural phenomenological alternatives to General Relativity. In these theories, the gravitational interaction is mediated by a scalar degree of freedom, besides the gravitons. In regions of the parameter space of these theories where constraints from both solar system experiments and binary-pulsar observations are satisfied, we show that binaries of neutron stars present marked differences from General Relativity in both the late-inspiral and merger phases. These strong-field effects are difficult to reproduce in General Relativity, even with an exotic equation of state. Further, we discuss possible detectability of these differences with Advanced LIGO/VIRGO as well as astrophysical implications in possible models for energetic electromagnetic events.

  10. Diffusivities bounds and chaos in holographic Horndeski theories

    NASA Astrophysics Data System (ADS)

    Baggioli, Matteo; Li, Wei-Jia

    2017-07-01

    We study the thermoelectric DC conductivities of Horndeski holographic models with momentum dissipation. We compute the butterfly velocity v B and we discuss the existence of universal bounds on charge and energy diffusivities in the incoherent limit related to quantum chaos. We find that the Horndeski coupling represents a subleading contribution to the thermoelectric conductivities in the incoherent limit and therefore it does not affect any of the proposed bounds.

  11. Programming reaction-diffusion: From theory to micro- and nanofabrication

    NASA Astrophysics Data System (ADS)

    Campbell, Christopher James

    Nature often uses reaction-diffusion(RD) as a means of making structures and materials of unique properties or morphologies on scales from macro- (e.g., stripes in zebras, tigers, and seashells, and formations in trees, agates, and rocks) to microscopic (e.g., cellular growth, chemotaxis and biological waves). However, reaction-diffusion phenomena have not yet been applied in modern materials science and micro-/nanotechnology. In this context, RD systems are particularly promising for micropatterning of surfaces. Unlike conventional micropatterning techniques that modify the properties of the substrate only at the locations to which a modifying agent - be it a chemical or radiation - is delivered, RD can, in principle, evolve chemicals delivered onto a surface into structures of characteristic dimensions significantly smaller than those of the original pattern. In this Dissertation, I describe how reaction-diffusions are programmed and executed via a new micropatterning technique called Wet Stamping to (i) transform microscopic patterns of chemicals delivered onto thin films of dry gelatin into regular arrays of lines of submicrometer thicknesses, multicolor arrays on the micrometer scale, or three-dimensional microstructured surfaces; (ii) modify the properties of a surface by precisely delivering an oxidant to change hydrophilicity or deliver silanes or thiols to build a self-assembling monolayer; or (iii) cut into a metal, glass, or crystal surface by delivery of an etchant to form binary and curvilinear three-dimensional microstructures. This technique has allowed for a fundamental understanding and control of reaction-diffusion processes down to the nanoscale. In addition, this platform has allowed for the development of a range of applications on the micro- and nanoscale, including microlenses, microfluidic devices, and templates for studying cell motility and cancer metastasis.

  12. A new viewpoint on the ambipolar diffusion Schottky theory

    SciTech Connect

    Kurbatov, P. F.

    2013-04-15

    A modern modification of the Schottky theory is proposed. It enables overcoming some of the difficulties and contradictions of the old theory and extends its capabilities in the analysis of radial distributions of ionized species. This allows us to consider the distributions of positive column plasma in noble gas d.c. discharges within a proper universal framework. The radial distributions of plasma species are basically similar in their nature and are independent of the character and features of plasma reactions.

  13. Highly compact neutron stars in scalar-tensor theories of gravity: Spontaneous scalarization versus gravitational collapse

    NASA Astrophysics Data System (ADS)

    Mendes, Raissa F. P.; Ortiz, Néstor

    2016-06-01

    Scalar-tensor theories of gravity are extensions of general relativity (GR) including an extra, nonminimally coupled scalar degree of freedom. A wide class of these theories, albeit indistinguishable from GR in the weak field regime, predicts a radically different phenomenology for neutron stars, due to a nonperturbative, strong-field effect referred to as spontaneous scalarization. This effect is known to occur in theories where the effective linear coupling β0 between the scalar and matter fields is sufficiently negative, i.e. β0≲-4.35 , and has been strongly constrained by pulsar timing observations. In the test-field approximation, spontaneous scalarization manifests itself as a tachyonic-like instability. Recently, it was argued that, in theories where β0>0 , a similar instability would be triggered by sufficiently compact neutron stars obeying realistic equations of state. In this work we investigate the end state of this instability for some representative coupling functions with β0>0 . This is done both through an energy balance analysis of the existing equilibrium configurations, and by numerically determining the nonlinear Cauchy development of unstable initial data. We find that, contrary to the β0<0 case, the final state of the instability is highly sensitive to the details of the coupling function, varying from gravitational collapse to spontaneous scalarization. In particular, we show, for the first time, that spontaneous scalarization can happen in theories with β0>0 , which could give rise to novel astrophysical tests of the theory of gravity.

  14. Coupled elastic-plastic thermomechanically assisted diffusion: Theory development, numerical implementation, and application

    SciTech Connect

    Weinacht, Daniel J.

    1995-12-01

    A fully coupled thermomechanical diffusion theory describing the thermal and mechanically assisted mass transport of dilute mobile constituents in an elastic solid is extended to include the effects of elastic-plastic deformation. Using the principles of modern continuum mechanics and classical plasticity theory, balance laws and constitutive equations are derived for a continuum composed of an immobile, but deformable, parent material and a dilute mobile constituent. The resulting equations are cast into a finite element formulation for incorporation into a finite element code. This code serves as a tool for modeling thermomechanically assisted phenomena in elastic-plastic solids. A number of simplified problems for which analytical solutions can be derived are used to benchmark the theory and finite element code. Potential uses of the numerical implementation of the theory are demonstrated using two problems. Specifically, tritium diffusion in a titanium alloy and hydrogen diffusion in a multiphase stainless steel are examined.

  15. Neutron distribution, electric dipole polarizability and weak form factor of 48Ca from chiral effective field theory

    NASA Astrophysics Data System (ADS)

    Wendt, Kyle

    2016-03-01

    How large is the 48Ca nucleus? While the electric charge distribution of this nucleus was accurately measured decades ago, both experimental and ab initio descriptions of the neutron distribution are deficient. We address this question using ab initio calculations of the electric charge, neutron, and weak distributions of 48Ca based on chiral effective field theory. Historically, chiral effective field theory calculations of systems larger than 4 nucleons have been plagued by strong systematic errors which result in theoretical descriptions that are too dense and over bound. We address these errors using a novel approach that permits us to accurately reproduce binding energy and charge radius of 48Ca, and to constrain electroweak observables such as the neutron radius, electric dipole polarizability, and the weak form factor. For a full list of contributors to this work, please see ``Neutron and weak-charge distributions of the 48Ca nucleus,'' Nature Physics (2015) doi:10.1038/nphys3529.

  16. Vortex creep and the internal temperature of neutron stars. I - General theory

    NASA Technical Reports Server (NTRS)

    Alpar, M. A.; Pines, D.; Anderson, P. W.; Shaham, J.

    1984-01-01

    The theory of a neutron star superfluid coupled to normal matter via thermal creep against pinning forces is developed in some detail. General equations of motion for a pinned rotating superfluid and their form for vortex creep are given. Steady state creep and the way in which the system approaches the steady state are discussed. The developed formalism is applied to the postglitch relaxation of a pulsar, and detailed models are developed which permit explicit calculation of the postglitch response. The energy dissipation associated with creep and glitches is considered.

  17. The FN method for anisotropic scattering in neutron transport theory: the critical slab problem.

    NASA Astrophysics Data System (ADS)

    Gülecyüz, M. C.; Tezcan, C.

    1996-08-01

    The FN method which has been applied to many physical problems for isotropic and anisotropic scattering in neutron transport theory is extended for problems for extremely anisotropic scattering. This method depends on the Placzek lemma and the use of the infinite medium Green's function. Here the Green's function for extremely anisotropic scattering which was expressed as a combination of the Green's functions for isotropic scattering is used to solve the critical slab problem. It is shown that the criticality condition is in agreement with the one obtained previously by reducing the transport equation for anisotropic scattering to isotropic scattering and solving using the FN method.

  18. Lithium diffusion in polyether ether ketone and polyimide stimulated by in situ electron irradiation and studied by the neutron depth profiling method

    NASA Astrophysics Data System (ADS)

    Vacik, J.; Hnatowicz, V.; Attar, F. M. D.; Mathakari, N. L.; Dahiwale, S. S.; Dhole, S. D.; Bhoraskar, V. N.

    2014-10-01

    Diffusion of lithium from a LiCl aqueous solution into polyether ether ketone (PEEK) and polyimide (PI) assisted by in situ irradiation with 6.5 MeV electrons was studied by the neutron depth profiling method. The number of the Li atoms was found to be roughly proportional to the diffusion time. Regardless of the diffusion time, the measured depth profiles in PEEK exhibit a nearly exponential form, indicating achievement of a steady-state phase of a diffusion-reaction process specified in the text. The form of the profiles in PI is more complex and it depends strongly on the diffusion time. For the longer diffusion time, the profile consists of near-surface bell-shaped part due to Fickian-like diffusion and deeper exponential part.

  19. Self-diffusion in molecular liquids: Medium-chain n-alkanes and coenzyme Q10 studied by quasielastic neutron scattering

    NASA Astrophysics Data System (ADS)

    Smuda, Christoph; Busch, Sebastian; Gemmecker, Gerd; Unruh, Tobias

    2008-07-01

    A systematic time-of-flight quasielastic neutron scattering (TOF-QENS) study on diffusion of n-alkanes in a melt is presented for the first time. As another example of a medium-chain molecule, coenzyme Q10 is investigated in the same way. The data were evaluated both in the frequency and in the time domain. TOF-QENS data can be satisfactorily described by different models, and it turned out that the determined diffusion coefficients are largely independent of the applied model. The derived diffusion coefficients are compared with values measured by pulsed-field gradient nuclear magnetic resonance (PFG-NMR). With increasing chain length, an increasing difference between the TOF-QENS diffusion coefficient and the PFG-NMR diffusion coefficient is observed. This discrepancy in the diffusion coefficients is most likely due to a change of the diffusion mechanism on a nanometer length scale for molecules of medium-chain length.

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

    PubMed

    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.

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

    PubMed Central

    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. PMID:26731550

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

    PubMed

    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.

  3. Theory of Moessbauer line broadening due to diffusion

    SciTech Connect

    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.

  4. Single-mode theory of diffusive layers in thermohaline convection

    NASA Technical Reports Server (NTRS)

    Gough, D. O.; Toomre, J.

    1982-01-01

    A two-layer configuration of thermohaline convection is studied, with the principal aim of explaining the observed independence of the buoyancy-flux ratio on the stability parameter when the latter is large. Temperature is destabilizing and salinity is stabilizing, so diffusive interfaces separate the convecting layers. The convection is treated in the single-mode approximation, with a prescribed horizontal planform and wavenumber. Surveys of numerical solutions are presented for a selection of Rayleigh numbers R, stability parameters lambda and horizontal wavenumbers. The solutions yield a buoyancy flux ratio chi that is insensitive to lambda, in accord with laboratory experiments. However chi increases with increasing R, in contradiction to laboratory observations.

  5. Translational diffusion of water and its dependence on temperature in charged and uncharged clays: A neutron scattering study

    NASA Astrophysics Data System (ADS)

    González Sánchez, Fátima; Jurányi, Fanni; Gimmi, Thomas; Van Loon, Luc; Unruh, Tobias; Diamond, Larryn W.

    2008-11-01

    The water diffusion in four different, highly compacted clays [montmorillonite in the Na- and Ca-forms, illite in the Na- and Ca-forms, kaolinite, and pyrophyllite (bulk dry density ρb=1.85±0.05g/cm3)] was studied at the atomic level by means of quasielastic neutron scattering. The experiments were performed on two time-of-flight spectrometers and at three different energy resolutions [FOCUS at SINQ, PSI (3.65 and 5.75Å), and TOFTOF at FRM II (10Å)] for reliable data analysis and at temperatures between 27 and 95°C. Two different jump diffusion models were used to describe the translational motion. Both models describe the data equally well and give the following ranking of diffusion coefficients: Na-montmorillonite⩽Ca-montmorillonitediffusion coefficients than that of bulk water due to their hydrophobic surfaces. The time between jumps, τt, follows the sequence: Ca-montmorillonite⩾Na-montmorillonite>Ca-illite>Na-illite⩾kaolinite>pyrophyllite⩾water, in both jump diffusion models. For clays with a permanent layer charge (montmorillonite and illite) a reduction in the water content by a factor of 2 resulted in a decrease in the self-diffusion coefficients and an increase in the time between jumps as compared to the full saturation. The uncharged clay kaolinite exhibited no change in the water mobility between the two hydration states. The rotational relaxation time of water was affected by the charged clay surfaces, especially in the case of montmorillonite; the uncharged clays presented a waterlike behavior. The activation energies for translational diffusion were calculated from the Arrhenius law, which adequately describes the systems in the studied temperature range. Na- and Ca-montmorillonite (˜11-12kJ/mol), Na-illite (˜13kJ/mol), kaolinite and pyrophyllite (˜14kJ/mol), and Ca-illite (˜15kJ/mol) all had lower activation energies than bulk water (˜17k

  6. Translational diffusion of water and its dependence on temperature in charged and uncharged clays: A neutron scattering study.

    PubMed

    González Sánchez, Fátima; Jurányi, Fanni; Gimmi, Thomas; Van Loon, Luc; Unruh, Tobias; Diamond, Larryn W

    2008-11-07

    The water diffusion in four different, highly compacted clays [montmorillonite in the Na- and Ca-forms, illite in the Na- and Ca-forms, kaolinite, and pyrophyllite (bulk dry density rho(b)=1.85+/-0.05 gcm(3))] was studied at the atomic level by means of quasielastic neutron scattering. The experiments were performed on two time-of-flight spectrometers and at three different energy resolutions [FOCUS at SINQ, PSI (3.65 and 5.75 A), and TOFTOF at FRM II (10 A)] for reliable data analysis and at temperatures between 27 and 95 degrees C. Two different jump diffusion models were used to describe the translational motion. Both models describe the data equally well and give the following ranking of diffusion coefficients: Na-montmorillonitediffusion coefficients than that of bulk water due to their hydrophobic surfaces. The time between jumps, tau(t), follows the sequence: Ca-montmorillonite>or=Na-montmorillonite>Ca-illite>Na-illite>or=kaolinite>pyrophyllite>or=water, in both jump diffusion models. For clays with a permanent layer charge (montmorillonite and illite) a reduction in the water content by a factor of 2 resulted in a decrease in the self-diffusion coefficients and an increase in the time between jumps as compared to the full saturation. The uncharged clay kaolinite exhibited no change in the water mobility between the two hydration states. The rotational relaxation time of water was affected by the charged clay surfaces, especially in the case of montmorillonite; the uncharged clays presented a waterlike behavior. The activation energies for translational diffusion were calculated from the Arrhenius law, which adequately describes the systems in the studied temperature range. Na- and Ca-montmorillonite (approximately 11-12 kJmol), Na-illite (approximately 13 kJmol), kaolinite and pyrophyllite (approximately 14 kJmol), and Ca-illite (approximately

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

    NASA Astrophysics Data System (ADS)

    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.

  8. Binary Mutual Diffusion Coefficients of Polymer/Solvent Systems Using Compressible Regular Solutions Theory and Free Volume Theory

    NASA Astrophysics Data System (ADS)

    Farajnezhad, Arsalan; Asef Afshar, Orang; Asgarpour Khansary, Milad; Shirazian, Saeed

    2016-07-01

    The free volume theory has found practical application for prediction of diffusional behavior of polymer/solvent systems. In this paper, reviewing free volume theory, binary mutual diffusion coefficients in some polymer/solvent systems have been systematically presented through chemical thermodynamic modeling in terms of both activity coefficients and fugacity coefficients models. Here chemical thermodynamic model of compressible regular solution (CRS) was used for evaluation of diffusion coefficients calculations as the pure component properties would be required only. Four binary polymeric solutions of cyclohexane/polyisobutylene, n-pentane/polyisobutylene, toluene/polyisobutylene and chloroform/polyisobutylene were considered. The agreement between calculated data and the experimentally collected data was desirable and no considerable error propagation in approximating mutual diffusion coefficients has been observed.

  9. Hydrogen jump diffusion in C14-type ZrMn2H3 : Quasielastic neutron scattering study

    NASA Astrophysics Data System (ADS)

    Skripov, A. V.; Udovic, T. J.; Rush, J. J.

    2007-09-01

    In order to study the mechanism and parameters of hydrogen diffusion in the hexagonal (C14-type) Laves-phase ZrMn2 , we have performed quasielastic neutron scattering measurements for ZrMn2H3 over the temperature range 10-390K . It is found that the diffusive motion of hydrogen in this system can be described in terms of at least two jump processes: a fast localized H motion with the jump rate τl-1 and a slower process with the rate τd-1 associated with H jumps leading to long-range diffusion. The temperature dependence of τd-1 in the range 225-390K follows the Arrhenius law with the activation energy of 124±4meV . In the same range, the temperature dependence of τl-1 deviates from the Arrhenius behavior and is considerably weaker than that of τd-1 . The Q dependence of the elastic incoherent structure factor (studied up to Qmax≈3.8Å-1 ) suggests that the fast localized H motion in ZrMn2H3 corresponds to two-site jumps within pairs of closely spaced interstitial Zr2Mn2 sites.

  10. Combining Diffusion NMR and Small-Angle Neutron Scattering Enables Precise Measurements of Polymer Chain Compression in a Crowded Environment

    NASA Astrophysics Data System (ADS)

    Palit, Swomitra; He, Lilin; Hamilton, William A.; Yethiraj, Arun; Yethiraj, Anand

    2017-03-01

    The effect of particles on the behavior of polymers in solution is important in a number of important phenomena such as the effect of "crowding" proteins in cells, colloid-polymer mixtures, and nanoparticle "fillers" in polymer solutions and melts. In this Letter, we study the effect of spherical inert nanoparticles (which we refer to as "crowders") on the diffusion coefficient and radius of gyration of polymers in solution using pulsed-field-gradient NMR and small-angle neutron scattering (SANS), respectively. The diffusion coefficients exhibit a plateau below a characteristic polymer concentration, which we identify as the overlap threshold concentration c⋆. Above c⋆, in a crossover region between the dilute and semidilute regimes, the (long-time) self-diffusion coefficients are found, universally, to decrease exponentially with polymer concentration at all crowder packing fractions, consistent with a structural basis for the long-time dynamics. The radius of gyration obtained from SANS in the crossover regime changes linearly with an increase in polymer concentration, and must be extrapolated to c⋆ in order to obtain the radius of gyration of an individual polymer chain. When the polymer radius of gyration and crowder size are comparable, the polymer size is very weakly affected by the presence of crowders, consistent with recent computer simulations. There is significant chain compression, however, when the crowder size is much smaller than the polymer radius gyration.

  11. Combining Diffusion NMR and Small-Angle Neutron Scattering Enables Precise Measurements of Polymer Chain Compression in a Crowded Environment.

    PubMed

    Palit, Swomitra; He, Lilin; Hamilton, William A; Yethiraj, Arun; Yethiraj, Anand

    2017-03-03

    The effect of particles on the behavior of polymers in solution is important in a number of important phenomena such as the effect of "crowding" proteins in cells, colloid-polymer mixtures, and nanoparticle "fillers" in polymer solutions and melts. In this Letter, we study the effect of spherical inert nanoparticles (which we refer to as "crowders") on the diffusion coefficient and radius of gyration of polymers in solution using pulsed-field-gradient NMR and small-angle neutron scattering (SANS), respectively. The diffusion coefficients exhibit a plateau below a characteristic polymer concentration, which we identify as the overlap threshold concentration c^{⋆}. Above c^{⋆}, in a crossover region between the dilute and semidilute regimes, the (long-time) self-diffusion coefficients are found, universally, to decrease exponentially with polymer concentration at all crowder packing fractions, consistent with a structural basis for the long-time dynamics. The radius of gyration obtained from SANS in the crossover regime changes linearly with an increase in polymer concentration, and must be extrapolated to c^{⋆} in order to obtain the radius of gyration of an individual polymer chain. When the polymer radius of gyration and crowder size are comparable, the polymer size is very weakly affected by the presence of crowders, consistent with recent computer simulations. There is significant chain compression, however, when the crowder size is much smaller than the polymer radius gyration.

  12. Beta-decay rate and beta-delayed neutron emission probability of improved gross theory

    NASA Astrophysics Data System (ADS)

    Koura, Hiroyuki

    2014-09-01

    A theoretical study has been carried out on beta-decay rate and beta-delayed neutron emission probability. The gross theory of the beta decay is based on an idea of the sum rule of the beta-decay strength function, and has succeeded in describing beta-decay half-lives of nuclei overall nuclear mass region. The gross theory includes not only the allowed transition as the Fermi and the Gamow-Teller, but also the first-forbidden transition. In this work, some improvements are introduced as the nuclear shell correction on nuclear level densities and the nuclear deformation for nuclear strength functions, those effects were not included in the original gross theory. The shell energy and the nuclear deformation for unmeasured nuclei are adopted from the KTUY nuclear mass formula, which is based on the spherical-basis method. Considering the properties of the integrated Fermi function, we can roughly categorized energy region of excited-state of a daughter nucleus into three regions: a highly-excited energy region, which fully affect a delayed neutron probability, a middle energy region, which is estimated to contribute the decay heat, and a region neighboring the ground-state, which determines the beta-decay rate. Some results will be given in the presentation. A theoretical study has been carried out on beta-decay rate and beta-delayed neutron emission probability. The gross theory of the beta decay is based on an idea of the sum rule of the beta-decay strength function, and has succeeded in describing beta-decay half-lives of nuclei overall nuclear mass region. The gross theory includes not only the allowed transition as the Fermi and the Gamow-Teller, but also the first-forbidden transition. In this work, some improvements are introduced as the nuclear shell correction on nuclear level densities and the nuclear deformation for nuclear strength functions, those effects were not included in the original gross theory. The shell energy and the nuclear deformation for

  13. A mode-coupling theory analysis of the observed diffusion anomaly in aqueous polyatomic ions

    NASA Astrophysics Data System (ADS)

    Banerjee, Puja; Bagchi, Biman

    2017-09-01

    In contrast to simple monatomic alkali and halide ions, complex polyatomic ions such as nitrate, acetate, nitrite, and chlorate have not been studied in any great detail. Experiments have shown that diffusion of polyatomic ions exhibits many remarkable anomalies; notable among them is the fact that polyatomic ions with similar size show large difference in their diffusivity values. This fact has drawn relatively little interest in scientific discussions. We show here that a mode-coupling theory can provide a physically meaningful interpretation of the anomalous diffusivity of polyatomic ions in water, by including the contribution of rotational jumps on translational friction. The two systems discussed here, namely, aqueous nitrate ion and aqueous acetate ion, although have similar ionic radii, exhibit largely different diffusivity values due to the differences in the rate of their rotational jump motions. We have further verified the mode-coupling theory formalism by comparing it with experimental and simulation results that agree well with the theoretical prediction.

  14. Peridynamic thermal diffusion

    SciTech Connect

    Oterkus, Selda; Madenci, Erdogan; Agwai, Abigail

    2014-05-15

    This study presents the derivation of ordinary state-based peridynamic heat conduction equation based on the Lagrangian formalism. The peridynamic heat conduction parameters are related to those of the classical theory. An explicit time stepping scheme is adopted for numerical solution of various benchmark problems with known solutions. It paves the way for applying the peridynamic theory to other physical fields such as neutronic diffusion and electrical potential distribution.

  15. New theory of diffusive and coherent nature of optical wave via a quantum walk

    NASA Astrophysics Data System (ADS)

    Ide, Yusuke; Konno, Norio; Matsutani, Shigeki; Mitsuhashi, Hideo

    2017-08-01

    We propose a new theory on a relation between diffusive and coherent nature in one dimensional wave mechanics based on a quantum walk. It is known that the quantum walk in homogeneous matrices provides the coherent property of wave mechanics. Using the recent result of a localization phenomenon in a one-dimensional quantum walk (Konno, 2010), we numerically show that the randomized localized matrices suppress the coherence and give diffusive nature.

  16. Some recent advances in theory and simulation of fractional diffusion processes

    NASA Astrophysics Data System (ADS)

    Gorenflo, Rudolf; Mainardi, Francesco

    2009-07-01

    To offer an insight into the rapidly developing theory of fractional diffusion processes, we describe in some detail three topics of current interest: (i) the well-scaled passage to the limit from continuous time random walk under power law assumptions to space-time fractional diffusion, (ii) the asymptotic universality of the Mittag-Leffler waiting time law in time-fractional processes, (iii) our method of parametric subordination for generating particle trajectories.

  17. Self-consistent theory of rupture by progressive diffuse damage.

    PubMed

    Gluzman, S; Sornette, D

    2001-06-01

    We analyze a self-consistent theory of crack growth controlled by a cumulative damage variable d(t) dependent on stress history, in the quasistatic regime where the sound wave velocity is taken as infinite. Depending upon the damage exponent m, which controls the rate of damage dd/dt~sigma(m) as a function of local stress sigma, we find two regimes. For 0theory which neglects the dependence of stress on damage, we apply the functional renormalization method of Yukalov and Gluzman and find that divergences are replaced by singularities with exponents in agreement with those found in acoustic emission experiments. For m>/=2, the rupture dynamics is not defined without the introduction of a regularizing scheme. We investigate three regularization schemes involving, respectively, a saturation of damage, a minimum distance of approach to the crack tip, and a fixed stress maximum. In the first and third schemes, the finite-time singularity is replaced by a crack dynamics defined for all times but which is controlled by either the existence of a microscopic scale at which the stress is regularized or by the maximum sustainable stress. In the second scheme, a finite-time singularity is again found. In the first two schemes within this regime m>/=2, the theory has no continuous limit.

  18. Nonlinear Theory of Anomalous Diffusion and Application to Fluorescence Correlation Spectroscopy

    NASA Astrophysics Data System (ADS)

    Boon, Jean Pierre; Lutsko, James F.

    2015-12-01

    The nonlinear theory of anomalous diffusion is based on particle interactions giving an explicit microscopic description of diffusive processes leading to sub-, normal, or super-diffusion as a result of competitive effects between attractive and repulsive interactions. We present the explicit analytical solution to the nonlinear diffusion equation which we then use to compute the correlation function which is experimentally measured by correlation spectroscopy. The theoretical results are applicable in particular to the analysis of fluorescence correlation spectroscopy of marked molecules in biological systems. More specifically we consider the cases of fluorescently labeled lipids in the plasma membrane and of fluorescent apoferritin (a spherically shaped oligomer) in a crowded dextran solution and we find that the nonlinear correlation spectra reproduce very well the experimental data indicating sub-diffusive molecular motion.

  19. Development of a Nodal Method for the Solution of the Neutron Diffusion Equation in General Cylindrical Geometry

    SciTech Connect

    Ougouag, Abderrafi Mohammed-El-Ami; Terry, William Knox

    2002-04-01

    The usual strategy for solving the neutron diffusion equation in two or three dimensions by nodal methods is to reduce the multidimensional partial differential equation to a set of ordinary differential equations (ODEs) in the separate spatial coordinates. This reduction is accomplished by “transverse integration” of the equation.1 For example, in three-dimensional Cartesian coordinates, the three-dimensional equation is first integrated over x and y to obtain an ODE in z, then over x and z to obtain an ODE in y, and finally over y and z to obtain an ODE in x. Then the ODEs are solved to obtain onedimensional solutions for the neutron fluxes averaged over the other two dimensions. These solutions are found in regions (“nodes”) small enough for the material properties and cross sections in them to be adequately represented by average values. Because the solution in each node is an exact analytical solution, the nodes can be much larger than the mesh elements used in finite-difference solutions. Then the solutions in the different nodes are coupled by applying interface conditions, ultimately fixing the solutions to the external boundary conditions.

  20. Diffusion, diffraction des neutrons en temps réel et études réalisées in situ

    NASA Astrophysics Data System (ADS)

    Isnard, O.

    2003-02-01

    La diffusion des neutrons est une technique particulièrement efficace pour l'analyse en temps réel des processus réactionnels dans la matière. La diffraction de neutrons in situ a été développée très tôt sur les sources à haut flux tel que l'Institut Laue Langevin. Ces études nécessitent un flux de neutrons important et un détecteur couvrant un domaine angulaire le plus grand possible. Les neutrons offrent la spécificité d'être très peu absorbés par nombre de matériaux, cette faible absorption fait de la diffusion neutronique un excellent outil pour sonder la matière en volume et de manière non destructive. Cela permet en particulier d'utiliser des environnements d'échantillons complexes tout en conservant un flux raisonnable. La diffusion de neutrons en temps réel est donc très largement utilisée par diverses communautés scientifiques : sciences des matériaux, physiciens, chimistes... L'objet de ce cours est de donner les paramètres importants pour ce type d'étude et d'illustrer le propos à l'aide d'exemples pris dans des domaines scientifiques divers : électrochimie, magnétisme, métallurgie, chimie du solide. Après avoir présenté quelques repères méthodologiques sur les méthodes d'acquisition de données, des exemples montreront le fort potentiel de la diffusion neutronique en temps réel pour l'étude de la matière dans des conditions dynamiques. Enfin, nous donnerons aussi quelques conseils pour la visualisation, le dépouillement et l'analyse de ce type d'expérience. La diffusion des neutrons sur poudre est actuellement très bien adaptée aux études réalisées in situ. Cependant, nous verrons que la faisabilité d'études in situ s'étend à d'autres techniques expérimentales telles que la diffusion des neutrons aux petits angles et même la diffusion sur monocristal qui est en plein renouveau.

  1. Theory of Ground Ice on Mars and Implications to the Neutron Leakage Flux

    NASA Astrophysics Data System (ADS)

    Mellon, M. T.; Feldman, W. C.; Prettyman, T. H.

    2003-12-01

    Near-surface ground ice (subsurface ice in the upper several meters of the surface) is an important component of the global cycles of water and the behavior of the martian climate. It represents a substantial reservoir of water that can dynamically exchange with the atmosphere on timescales comparable to that of oscillations in the planet's orbit. As the martian obliquity increases or decreases, the global atmospheric humidity also increases or deceases. In response to this and changes in the regolith temperatures, ground ice can undergo cycles of sublimation and condensation, such that the upper meter or two of the martian regolith can become alternately ice-saturated and desiccated. The rate of sublimation and condensation is fast enough to respond to orbital changes, but slow enough that the distribution of ice in one year may not reflect the climate conditions of that year, but instead reflect an average over the previous thousand or so years. Therefore, the present day distribution of ground ice reflects some measure of the longer-term martian climate. In this work we present new calculations of the geographic and depth distribution of ground ice on Mars and draw comparisons with the inferred distribution of ice from Mars Odyssey Neutron Spectrometer observations of the neutron leakage flux. We find that ground ice is stable at relatively shallow depths on Mars, at an ice table such that ice-cemented soil occurs beneath a dry-soil layer, similar to the configuration of ground ice found in the Antarctic Dry Valleys. Predicted ice-table depths vary, but values average around a few centimeters. We also find that the measured geographic distribution of leakage neutrons in the martian southern hemisphere is extremely consistent with a presence of ground ice at a depth in diffusive equilibrium with atmospheric water vapor. The amount of water vapor that best corresponds to the measured neutron flux is near 20 precipitable micrometers, somewhat more water vapor than

  2. Temporal diffusion spectroscopy: theory and implementation in restricted systems using oscillating gradients.

    PubMed

    Parsons, Edward C; Does, Mark D; Gore, John C

    2006-01-01

    The theory of temporal diffusion spectra is reviewed. In contrast to q-space spectroscopy, which measures the displacement spectrum of spins in a spatial domain, the spectral density of the velocity correlation function (VCF) in the temporal domain is considered. It is demonstrated that casting diffusion in this domain may facilitate measurements of microscopic geometry and the decomposition of the diffusion signal into components due to disperse flow and restricted diffusion. An oscillating gradient (OG) method of diffusion spectroscopy was developed and implemented. Microscopic pore sizes, surface-to-volume ratios (S/Vs), and diffusion path tortuosities were extracted from model systems using this method. Cases are discussed in which this type of experiment may allow the characterization of pore geometry when spatial domain experiments fail. OGs may be combined with imaging sequences to map complex patterns of diffusion and flow. Moreover, scalar apparent diffusion coefficient (ADC) measurements in complex biological systems may be subtly dependent on specific pulse sequence parameters. Thus, scalar ADC measurements using gradient pulses with different frequency spectra may give different results. Conversely, the frequency dependence of motion-sensitizing gradient pulses may be exploited to deduce the origin of ADC changes.

  3. Diffusion Processes in Water on Oxide Surfaces: Quasielastic Neutron Scattering Study of Hydration Water in Rutile Nano-Powder

    SciTech Connect

    Chu, Xiang-Qiang; Ehlers, Georg; Mamontov, Eugene; Podlesnyak, Andrey A; Wang, Wei; Wesolowski, David J

    2011-01-01

    Quasielastic neutron scattering (QENS) was used to investigate the diffusion dynamics of hydration water on the surface of rutile (TiO{sub 2}) nanopowder. The dynamics measurements utilizing two inelastic instruments, a backscattering spectrometer and a disk chopper spectrometer, probed the fast, intermediate, and slow motions of the water molecules on the time scale of picoseconds to more than a nanosecond. We employed a model-independent analysis of the data collected at each value of the scattering momentum transfer to investigate the temperature dependence of several diffusion components. All of the probed components were present in the studied temperature range of 230-320 K, providing, at a first sight, no evidence of discontinuity in the hydration water dynamics. However, a qualitative change in the elastic scattering between 240 and 250 K suggested a surface freezing-melting transition, when the motions that were localized at lower temperatures became delocalized at higher temperatures. On the basis of our previous molecular dynamics simulations of this system, we argue that interpretation of QENS data from such a complex interfacial system requires at least qualitative input from simulations, particularly when comparing results from spectrometers with very different energy resolutions and dynamic ranges.

  4. Calorimetric and Neutron Scattering Studies on Glass Transitions and Ionic Diffusions in Imidazolium-based Ionic Liquids

    NASA Astrophysics Data System (ADS)

    Yamamuro, O.; Kofu, M.

    2017-05-01

    Glass transition is one of the central research issues of ionic liquids (ILs). In particular, the most typical ILs, imidazolium-basedones (ImILs) are readily supercooled and exhibit glass transitions below room temperature. We have measured the heat capacities of several ImILs, encoded as CnmimX (n: alkyl carbon number, n = 2-8, X: anion, X = Cl, I, FeCl4, TFSI) using an adiabatic calorimeter. We found that most of ImILs exhibit glass transitions with large Cp jumps in a temperature range between 170 K and 230 K. The large Cp jumps reflect that these ILs are fragile liquids that exhibit large structural change depending on temperature near the glass transition temperature T g. It is also revealed that T g does not depend much on n but on the anion radius. We have investigated the dynamics of CnmimX (n = 2-8, X = Cl, NO3, PF6, TF, FSI, TFSI) by means of a quasielastic neutron scattering (QENS) technique. It was clarified that the ionic diffusion is directly associated with the viscosity and glass transition. The activation energy ΔE a of the ionic diffusion increases with decreasing anion size but remains almost unchanged with n as found for T g. These systematic change of T g and ΔE a can be explained well by taking account the nano-domain structure which is the most characteristic feature of ImILs.

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

    PubMed

    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.

  6. Examining the Relationship between Roger's Theory of Diffusion and the Slow Development of Online Learning

    ERIC Educational Resources Information Center

    Mitchell, Toshiba L.

    2013-01-01

    The purpose of this study is to explore the slow development of online learning initiatives at Historically Black Colleges and Universities (HBCUs). Specifically, the research has investigated the relationship between academic and executive-level administrators in a four-year private university and Roger's Theory of Diffusion as it relates to…

  7. An Application of the Diffusion of Innovations Theory to the Investigation of Blended Language Learning

    ERIC Educational Resources Information Center

    Grgurovic, Maja

    2014-01-01

    This study investigates technology-enhanced blended learning in an English as a Second Language (ESL) program from the theoretical perspective of Diffusion of Innovations theory. The study first established that the use of a learning management system (LMS) in two ESL classes represented an educational innovation. Next, the innovation attributes…

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

    ERIC Educational Resources Information Center

    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.

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

    PubMed

    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.

  10. An Application of the Diffusion of Innovations Theory to the Investigation of Blended Language Learning

    ERIC Educational Resources Information Center

    Grgurovic, Maja

    2014-01-01

    This study investigates technology-enhanced blended learning in an English as a Second Language (ESL) program from the theoretical perspective of Diffusion of Innovations theory. The study first established that the use of a learning management system (LMS) in two ESL classes represented an educational innovation. Next, the innovation attributes…

  11. Innovation Diffusion: Proposal of an Organizing Theory on Which To Base Research into School Library Development.

    ERIC Educational Resources Information Center

    Knuth, Rebecca

    1997-01-01

    Discusses the appropriateness of applying diffusion theory to the study of five factors that influence school library development globally: (1) the evolution of, acceptance of, and consensus on a viable service-delivery model; (2) influence exercised by professional organizations; (3) generation of acceptable standards; (4) overt government…

  12. Failure of the gross theory of beta decay in neutron deficient nuclei

    DOE PAGES

    Firestone, R. B.; Schwengner, R.; Zuber, K.

    2015-05-28

    The neutron deficient isotopes 117-121Xe, 117-124Cs, and 122-124Ba were produced by a beam of 28Si from the LBNL SuperHILAC on a target of natMo. The isotopes were mass separated and their beta decay schemes were measured with a Total Absorption Spectrometer (TAS). The beta strengths derived from these data decreased dramatically to levels above ≈1 MeV for the even-even decays; 3–4 MeV for even-Z, odd-N decays; 4–5 MeV for the odd-Z, even-N decays; and 7–8 MeV for the odd-Z, odd-N decays. The decreasing strength to higher excitation energies in the daughters contradicts the predictions of the Gross Theory of Betamore » Decay. The integrated beta strengths are instead found to be consistent with shell model predictions where the single-particle beta strengths are divided amoung many low-lying levels. The experimental beta strengths determined here have been used calculate the half-lives of 143 neutron deficient nuclei with Z=51–64 to a precision of 20% with respect to the measured values.« less

  13. Dynamic neutron scattering from conformational dynamics. I. Theory and Markov models

    SciTech Connect

    Lindner, Benjamin; Yi, Zheng; Prinz, Jan -Hendrik; Smith, Jeremy C.; Noe, Frank

    2013-11-01

    The dynamics of complex molecules can be directly probed by inelastic neutron scattering experiments. However, many of the underlying dynamical processes may exist on similar timescales, which makes it difficult to assign processes seen experimentally to specific structural rearrangements. Here, we show how Markov models can be used to connect structural changes observed in molecular dynamics simulation directly to the relaxation processes probed by scattering experiments. For this, a conformational dynamics theory of dynamical neutron and X-ray scattering is developed, following our previous approach for computing dynamical fingerprints of time-correlation functions [F. No , S. Doose, I. Daidone, M. L llmann, J. Chodera, M. Sauer, and J. Smith, Proc. Natl. Acad. Sci. U.S.A.108, 4822 (2011)]. Markov modeling is used to approximate the relaxation processes and timescales of the molecule via the eigenvectors and eigenvalues of a transition matrix between conformational substates. Furthermore, this procedure allows the establishment of a complete set of exponential decay functions and a full decomposition into the individual contributions, i.e., the contribution of every atom and dynamical process to each experimental relaxation process.

  14. Failure of the gross theory of beta decay in neutron deficient nuclei

    SciTech Connect

    Firestone, R. B.; Schwengner, R.; Zuber, K.

    2015-05-28

    The neutron deficient isotopes 117-121Xe, 117-124Cs, and 122-124Ba were produced by a beam of 28Si from the LBNL SuperHILAC on a target of natMo. The isotopes were mass separated and their beta decay schemes were measured with a Total Absorption Spectrometer (TAS). The beta strengths derived from these data decreased dramatically to levels above ≈1 MeV for the even-even decays; 3–4 MeV for even-Z, odd-N decays; 4–5 MeV for the odd-Z, even-N decays; and 7–8 MeV for the odd-Z, odd-N decays. The decreasing strength to higher excitation energies in the daughters contradicts the predictions of the Gross Theory of Beta Decay. The integrated beta strengths are instead found to be consistent with shell model predictions where the single-particle beta strengths are divided amoung many low-lying levels. The experimental beta strengths determined here have been used calculate the half-lives of 143 neutron deficient nuclei with Z=51–64 to a precision of 20% with respect to the measured values.

  15. Normal and Anomalous Diffusion: An Analytical Study Based on Quantum Collision Dynamics and Boltzmann Transport Theory.

    PubMed

    Mahakrishnan, Sathiya; Chakraborty, Subrata; Vijay, Amrendra

    2016-09-15

    Diffusion, an emergent nonequilibrium transport phenomenon, is a nontrivial manifestation of the correlation between the microscopic dynamics of individual molecules and their statistical behavior observed in experiments. We present a thorough investigation of this viewpoint using the mathematical tools of quantum scattering, within the framework of Boltzmann transport theory. In particular, we ask: (a) How and when does a normal diffusive transport become anomalous? (b) What physical attribute of the system is conceptually useful to faithfully rationalize large variations in the coefficient of normal diffusion, observed particularly within the dynamical environment of biological cells? To characterize the diffusive transport, we introduce, analogous to continuous phase transitions, the curvature of the mean square displacement as an order parameter and use the notion of quantum scattering length, which measures the effective interactions between the diffusing molecules and the surrounding, to define a tuning variable, η. We show that the curvature signature conveniently differentiates the normal diffusion regime from the superdiffusion and subdiffusion regimes and the critical point, η = ηc, unambiguously determines the coefficient of normal diffusion. To solve the Boltzmann equation analytically, we use a quantum mechanical expression for the scattering amplitude in the Boltzmann collision term and obtain a general expression for the effective linear collision operator, useful for a variety of transport studies. We also demonstrate that the scattering length is a useful dynamical characteristic to rationalize experimental observations on diffusive transport in complex systems. We assess the numerical accuracy of the present work with representative experimental results on diffusion processes in biological systems. Furthermore, we advance the idea of temperature-dependent effective voltage (of the order of 1 μV or less in a biological environment, for example

  16. Negative Magnetic Eddy Diffusivities from the Test-field Method and Multiscale Stability Theory

    NASA Astrophysics Data System (ADS)

    Andrievsky, Alexander; Brandenburg, Axel; Noullez, Alain; Zheligovsky, Vladislav

    2015-10-01

    The generation of a large-scale magnetic field in the kinematic regime in the absence of an α-effect is investigated by following two different approaches: the test-field method and the multiscale stability theory relying on the homogenization technique. Our computations of the magnetic eddy diffusivity tensor of the parity-invariant flow IV of G. O. Roberts and the modified Taylor-Green flow confirm the findings of previous studies and also explain some of their apparent contradictions. The two flows have large symmetry groups; this is used to considerably simplify the eddy diffusivity tensor. Finally, a new analytic result is presented: upon expressing the eddy diffusivity tensor in terms of solutions to auxiliary problems for the adjoint operator, we derive relations between the magnetic eddy diffusivity tensors that arise for mutually reverse small-scale flows {\\boldsymbol{v}}(x) and -{\\boldsymbol{v}}(x).

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

    NASA Technical Reports Server (NTRS)

    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.

  18. Density functional theory calculations of stability and diffusion mechanisms of impurity atoms in Ge crystals

    SciTech Connect

    Maeta, Takahiro; Sueoka, Koji

    2014-08-21

    Ge-based substrates are being developed for applications in advanced nano-electronic devices because of their higher intrinsic carrier mobility than Si. The stability and diffusion mechanism of impurity atoms in Ge are not well known in contrast to those of Si. Systematic studies of the stable sites of 2nd to 6th row element impurity atoms in Ge crystal were undertaken with density functional theory (DFT) and compared with those in Si crystal. It was found that most of the impurity atoms in Ge were stable at substitutional sites, while transition metals in Si were stable at interstitial sites and the other impurity atoms in Si were stable at substitutional sites. Furthermore, DFT calculations were carried out to clarify the mechanism responsible for the diffusion of impurity atoms in Ge crystals. The diffusion mechanism for 3d transition metals in Ge was found to be an interstitial-substitutional diffusion mechanism, while in Si this was an interstitial diffusion mechanism. The diffusion barriers in the proposed diffusion mechanisms in Ge and Si were quantitatively verified by comparing them to the experimental values in the literature.

  19. Structure of neutron star crusts from new Skyrme effective interactions constrained by chiral effective field theory

    NASA Astrophysics Data System (ADS)

    Lim, Yeunhwan; Holt, Jeremy W.

    2017-06-01

    We investigate the structure of neutron star crusts, including the crust-core boundary, based on new Skyrme mean field models constrained by the bulk-matter equation of state from chiral effective field theory and the ground-state energies of doubly-magic nuclei. Nuclear pasta phases are studied using both the liquid drop model as well as the Thomas-Fermi approximation. We compare the energy per nucleon for each geometry (spherical nuclei, cylindrical nuclei, nuclear slabs, cylindrical holes, and spherical holes) to obtain the ground state phase as a function of density. We find that the size of the Wigner-Seitz cell depends strongly on the model parameters, especially the coefficients of the density gradient interaction terms. We employ also the thermodynamic instability method to check the validity of the numerical solutions based on energy comparisons.

  20. Heavy-baryon chiral perturbation theory approach to thermal neutron capture on {sup 3}He

    SciTech Connect

    Lazauskas, Rimantas; Park, Tae-Sun

    2011-03-15

    The cross section for radiative thermal neutron capture on {sup 3}He ({sup 3}He+n{yields}{sup 4}He+{gamma}; known as the hen reaction) is calculated based on heavy-baryon chiral perturbation theory. The relevant M1 operators are derived up to next-to-next-to-next-to-leading order (N{sup 3}LO). The initial and final nuclear wave functions are obtained from the rigorous Faddeev-Yakubovski equations for five sets of realistic nuclear interactions. Up to N{sup 3}LO, the M1 operators contain two low-energy constants, which appear as the coefficients of nonderivative two-nucleon contact terms. After determining these two constants using the experimental values of the magnetic moments of the triton and {sup 3}He, we carry out a parameter-free calculation of the hen cross section. The results are in good agreement with the data.

  1. Explicit inertial range renormalization theory in a model for turbulent diffusion

    NASA Astrophysics Data System (ADS)

    Majda, Andrew J.

    1993-11-01

    The inertial range for a statistical turbulent velocity field consists of those scales that are larger than the dissipation scale but smaller than the integral scale. Here the complete scale-invariant explicit inertial range renormalization theory for all the higher-order statistics of a diffusing passive scalar is developed in a model which, despite its simplicity, involves turbulent diffusion by statistical velocity fields with arbitrarily many scales, infrared divergence, long-range spatial correlations, and rapid fluctuations in time-such velocity fields retain several characteristic features of those in fully developed turbulence. The main tool in the development of this explicit renormalization theory for the model is an exact quantum mechanical analogy which relates higher-order statistics of the diffusing scalar to the properties of solutions of a family of N- body parabolic quantum problems. The canonical inertial range renormalized statistical fixed point is developed explicitly here as a function of the velocity spectral parameter ɛ, which measures the strength of the infrared divergence: for ɛ<2, mean-field behavior in the inertial range occurs with Gaussian statistical behavior for the scalar and standard diffusive scaling laws; for ɛ>2 a phase transition occurs to a fixed point with anomalous inertial range scaling laws and a non-Gaussian renormalized statistical fixed point. Several explicit connections between the renormalization theory in the model and intermediate asymptotics are developed explicitly as well as links between anomalous turbulent decay and explicit spectral properties of Schrödinger operators. The differences between this inertial range renormalization theory and the earlier theories for large-scale eddy diffusivity developed by Avellaneda and the author in such models are also discussed here.

  2. How accurate is the Kubelka-Munk theory of diffuse reflection? A quantitative answer

    NASA Astrophysics Data System (ADS)

    Joseph, Richard I.; Thomas, Michael E.

    2012-10-01

    The (heuristic) Kubelka-Munk theory of diffuse reflectance and transmittance of a film on a substrate, which is widely used because it gives simple analytic results, is compared to the rigorous radiative transfer model of Chandrasekhar. The rigorous model has to be numerically solved, thus is less intuitive. The Kubelka-Munk theory uses an absorption coefficient and scatter coefficient as inputs, similar to the rigorous model of Chandrasekhar. The relationship between these two sets of coefficients is addressed. It is shown that the Kubelka-Munk theory is remarkably accurate if one uses the proper albedo parameter.

  3. Translational diffusion of water inside hydrophobic carbon micropores studied by neutron spectroscopy and molecular dynamics simulation

    DOE PAGES

    Diallo, S. O.; Vlcek, L.; Mamontov, E.; ...

    2015-02-17

    When water molecules are confined to nanoscale spacings, such as in the nanometer-size pores of activated carbon fiber (ACF), their freezing point gets suppressed down to very low temperatures (~150K), leading to a metastable liquid state with remarkable physical properties. In this study, we have investigated the ambient pressure diffusive dynamics of water in microporous Kynol ACF-10 (average pore size ~11.6Å, with primarily slit-like pores) from temperature T=280 K in its stable liquid state down to T=230 K into the metastable supercooled phase. The observed characteristic relaxation times and diffusion coefficients are found to be, respectively, higher and lower thanmore » those in bulk water, indicating a slowing down of the water mobility with decreasing temperature. The observed temperature-dependent average relaxation time <τ> when compared to previous findings indicate that it is the width of the slit pores—not their curvature—that primarily affects the dynamics of water for pore sizes larger than 10 Å. The experimental observations are compared to complementary molecular dynamics simulations of a model system, in which we studied the diffusion of water within the 11.6 Å gap of two parallel graphene sheets. Also, we find generally a reasonable agreement between the observed and calculated relaxation times at the low momentum transfer Q(Q ≤ 0.9Å-1). At high Q, however, where localized dynamics becomes relevant, this ideal system does not satisfactorily reproduce the measurements. Consequently, the simulations are compared to the experiments at low Q, where the two can be best reconciled. Lastly, the best agreement is obtained for the diffusion parameter D associated with the hydrogen-site when a representative stretched exponential function, rather than the standard bimodal exponential model, is used to parametrize the self-correlation function I(Q,t).« less

  4. Translational diffusion of water inside hydrophobic carbon micropores studied by neutron spectroscopy and molecular dynamics simulation

    SciTech Connect

    Diallo, S. O.; Vlcek, L.; Mamontov, E.; Keum, J. K.; Chen, Jihua; Hayes, J. S.; Chialvo, A. A.

    2015-02-17

    When water molecules are confined to nanoscale spacings, such as in the nanometer-size pores of activated carbon fiber (ACF), their freezing point gets suppressed down to very low temperatures (~150 K), leading to a metastable liquid state with remarkable physical properties. Here we have investigated the ambient pressure diffusive dynamics of water in microporous Kynol ACF-10 (average pore size ~11.6 Å, with primarily slit-like pores) from temperature T = 280 K in its stable liquid state down to T = 230 K into the metastable supercooled phase. The observed characteristic relaxation times and diffusion coefficients are found to be, respectively, higher and lower than those in bulk water, indicating a slowing down of the water mobility with decreasing temperature. The observed temperature-dependent average relaxation time (${{\\tau}}$) when compared to previous findings indicate that it is the width of the slit pores-not their curvature-that primarily affects the dynamics of water for pore sizes larger than 10 Å. The experimental observations are compared to complementary molecular dynamics simulations of a model system, in which we studied the diffusion of water within the 11.6 Å gap of two parallel graphene sheets. We find generally a reasonable agreement between the observed and calculated relaxation times at the low momentum transfer Q (Q ≤ 0.9 Å-1). At high Q, however, where localized dynamics becomes relevant, this ideal system does not satisfactorily reproduce the measurements. Consequently, the simulations are compared to the experiments at low Q, where the two can be best reconciled. The best agreement is obtained for the diffusion parameter D associated with the hydrogen-site when a representative stretched exponential function, rather than the standard bimodal exponential model, is used to parametrize the self-correlation function I (Q,t).

  5. Translational diffusion of water inside hydrophobic carbon micropores studied by neutron spectroscopy and molecular dynamics simulation.

    PubMed

    Diallo, S O; Vlcek, L; Mamontov, E; Keum, J K; Chen, Jihua; Hayes, J S; Chialvo, A A

    2015-02-01

    When water molecules are confined to nanoscale spacings, such as in the nanometer-size pores of activated carbon fiber (ACF), their freezing point gets suppressed down to very low temperatures (∼150K), leading to a metastable liquid state with remarkable physical properties. We have investigated the ambient pressure diffusive dynamics of water in microporous Kynol ACF-10 (average pore size ∼11.6Å, with primarily slit-like pores) from temperature T=280 K in its stable liquid state down to T=230 K into the metastable supercooled phase. The observed characteristic relaxation times and diffusion coefficients are found to be, respectively, higher and lower than those in bulk water, indicating a slowing down of the water mobility with decreasing temperature. The observed temperature-dependent average relaxation time 〈τ〉 when compared to previous findings indicate that it is the width of the slit pores-not their curvature-that primarily affects the dynamics of water for pore sizes larger than 10 Å. The experimental observations are compared to complementary molecular dynamics simulations of a model system, in which we studied the diffusion of water within the 11.6 Å gap of two parallel graphene sheets. We find generally a reasonable agreement between the observed and calculated relaxation times at the low momentum transfer Q(Q≤0.9Å(-1)). At high Q, however, where localized dynamics becomes relevant, this ideal system does not satisfactorily reproduce the measurements. Consequently, the simulations are compared to the experiments at low Q, where the two can be best reconciled. The best agreement is obtained for the diffusion parameter D associated with the hydrogen-site when a representative stretched exponential function, rather than the standard bimodal exponential model, is used to parametrize the self-correlation function I(Q,t).

  6. Testing universal relations of neutron stars with a nonlinear matter-gravity coupling theory

    SciTech Connect

    Sham, Y.-H.; Lin, L.-M.; Leung, P. T. E-mail: lmlin@phy.cuhk.edu.hk

    2014-02-01

    Due to our ignorance of the equation of state (EOS) beyond nuclear density, there is still no unique theoretical model for neutron stars (NSs). It is therefore surprising that universal EOS-independent relations connecting different physical quantities of NSs can exist. Lau et al. found that the frequency of the f-mode oscillation, the mass, and the moment of inertia are connected by universal relations. More recently, Yagi and Yunes discovered the I-Love-Q universal relations among the mass, the moment of inertia, the Love number, and the quadrupole moment. In this paper, we study these universal relations in the Eddington-inspired Born-Infeld (EiBI) gravity. This theory differs from general relativity (GR) significantly only at high densities due to the nonlinear coupling between matter and gravity. It thus provides us an ideal case to test how robust the universal relations of NSs are with respect to the change of the gravity theory. Due to the apparent EOS formulation of EiBI gravity developed recently by Delsate and Steinhoff, we are able to study the universal relations in EiBI gravity using the same techniques as those in GR. We find that the universal relations in EiBI gravity are essentially the same as those in GR. Our work shows that, within the currently viable coupling constant, there exists at least one modified gravity theory that is indistinguishable from GR in view of the unexpected universal relations.

  7. Thermally activated post-glitch response of the neutron star inner crust and core. I. Theory

    SciTech Connect

    Link, Bennett

    2014-07-10

    Pinning of superfluid vortices is predicted to prevail throughout much of a neutron star. Based on the idea of Alpar et al., I develop a description of the coupling between the solid and liquid components of a neutron star through thermally activated vortex slippage, and calculate the response to a spin glitch. The treatment begins with a derivation of the vortex velocity from the vorticity equations of motion. The activation energy for vortex slippage is obtained from a detailed study of the mechanics and energetics of vortex motion. I show that the 'linear creep' regime introduced by Alpar et al. and invoked in fits to post-glitch response is not realized for physically reasonable parameters, a conclusion that strongly constrains the physics of a post-glitch response through thermal activation. Moreover, a regime of 'superweak pinning', crucial to the theory of Alpar et al. and its extensions, is probably precluded by thermal fluctuations. The theory given here has a robust conclusion that can be tested by observations: for a glitch in the spin rate of magnitude Δν, pinning introduces a delay in the post-glitch response time. The delay time is t{sub d} = 7(t{sub sd}/10{sup 4} yr)((Δν/ν)/10{sup –6}) d, where t{sub sd} is the spin-down age; t{sub d} is typically weeks for the Vela pulsar and months in older pulsars, and is independent of the details of vortex pinning. Post-glitch response through thermal activation cannot occur more quickly than this timescale. Quicker components of post-glitch response, as have been observed in some pulsars, notably, the Vela pulsar, cannot be due to thermally activated vortex motion but must represent a different process, such as drag on vortices in regions where there is no pinning. I also derive the mutual friction force for a pinned superfluid at finite temperature for use in other studies of neutron star hydrodynamics.

  8. Theory and simulation of dopant implantation and diffusion in SiGe

    NASA Astrophysics Data System (ADS)

    Liu, Chun-Li; Orlowski, Marius; Thean, Aaron; Beardmore, Keith; Barr, Alex; White, Ted; Nguyen, Bich-Yen; Rueda, Hernan; Liu, Xiang-Yang

    2003-09-01

    Strained Si-based technology has imposed a new challenge for understanding dopant implantation and diffusion in SiGe that is often used as the buffer layer for a strained Si cap layer. In this work, we describe our latest modeling effort investigating the difference in dopant implantation and diffusion between Si and SiGe. A lattice expansion theory was developed to account for the volume change due to Ge in Si and its effect on defect formation enthalpy. The theory predicts that As diffusion in SiGe is enhanced by a factor of 10, P diffusion by a factor of 2, and B diffusion is retarded by a factor of 6, when compared to bulk Si. These predictions are consistent with experiment. Dopant profiles for As, P, and B were simulatedusing process simulators FLOOPS and DIOS. The simulated profiles are in good agreement with experiment. Dopant implantation was simulated using REED-MD. The results showed a noticeable difference in peak and tail positions SiGe compared to Si. (

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

    SciTech Connect

    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.

  10. A nodal expansion method for the neutron diffusion equation in cylindrical geometry

    SciTech Connect

    Komlev, O.G.; Suslov, I.R.

    1995-12-31

    A polynomial nodal expansion method (NEM) is applied to solve multigroup diffusion equations in cylindrical R-Z geometry, Fourth-order polynomials are used to approximate one dimensional (1D) transverse integrated fluxes. The special set of the basis functions is used in R-direction. The transverse integrated leakages are approximated by both constant and quadratic polynomials. Preliminary efficiency evaluation of the NEM is carried out for a fast breeder reactor (FBR) model problem. Results indicate computational efficiency of NEM in comparison with finite-difference method (FDM).

  11. Studies of transport of asphaltenes through membranes using hindered diffusion theories for spheres and spheroids

    SciTech Connect

    Ravi-Kumar, V.S.; Tsotsis, T.T.; Sahimi, M.

    1997-08-01

    The results of ongoing efforts by this group to model the transport of asphaltene molecules through model membranes are presented. A model is described which aims to capture the effect of the polydisperse nature of asphaltene molecules on their transport properties. The asphaltene structure is generated stochastically using Monte Carlo techniques. Individual asphaltene molecules are approximated as spheroids for the purpose of calculating their hindered diffusivities. Continuum hydrodynamic theories and boundary element methods are used to calculate the diffusion coefficients. A number of analytical expressions, scaling relationships and approximations utilized in the literature are evaluated.

  12. Reaction-diffusion dynamics: confrontation between theory and experiment in a microfluidic reactor.

    PubMed

    Baroud, Charles N; Okkels, Fridolin; Ménétrier, Laure; Tabeling, Patrick

    2003-06-01

    We confront, quantitatively, the theoretical description of the reaction-diffusion process of a second-order reaction to experiment. The reaction at work is Ca(2+)/CaGreen, a fluorescent tracer for calcium. The reactor is a T-shaped microchannel, 10 microm deep, 200 microm wide, and 2 cm long. The experimental measurements are compared with the two-dimensional numerical simulation of the reaction-diffusion equations. We find good agreement between theory and experiment. From this study, one may propose a method of measurement of various quantities, such as the kinetic rate of the reaction, in conditions yet inaccessible to conventional methods.

  13. Structure-correlated diffusion anisotropy in nanoporous channel networks by Monte Carlo simulations and percolation theory

    NASA Astrophysics Data System (ADS)

    Kondrashova, Daria; Valiullin, Rustem; Kärger, Jörg; Bunde, Armin

    2017-07-01

    Nanoporous silicon consisting of tubular pores imbedded in a silicon matrix has found many technological applications and provides a useful model system for studying phase transitions under confinement. Recently, a model for mass transfer in these materials has been elaborated [Kondrashova et al., Sci. Rep. 7, 40207 (2017)], which assumes that adjacent channels can be connected by "bridges" (with probability pbridge) which allows diffusion perpendicular to the channels. Along the channels, diffusion can be slowed down by "necks" which occur with probability pneck. In this paper we use Monte-Carlo simulations to study diffusion along the channels and perpendicular to them, as a function of pbridge and pneck, and find remarkable correlations between the diffusivities in longitudinal and radial directions. For clarifying the diffusivity in radial direction, which is governed by the concentration of bridges, we applied percolation theory. We determine analytically how the critical concentration of bridges depends on the size of the system and show that it approaches zero in the thermodynamic limit. Our analysis suggests that the critical properties of the model, including the diffusivity in radial direction, are in the universality class of two-dimensional lattice percolation, which is confirmed by our numerical study.

  14. U{sub N} Method For The Critical Slab Problem In One-Speed Neutron Transport Theory

    SciTech Connect

    Oeztuerk, Hakan; Guengoer, Sueleyman

    2008-11-11

    The Chebyshev polynomial approximation (U{sub N} method) is used to solve the critical slab problem in one-speed neutron transport theory using Marshak boundary condition. The isotropic scattering kernel with the combination of forward and backward scattering is chosen for the neutrons in a uniform finite slab. Numerical results obtained by the U{sub N} method are presented in the tables together with the results obtained by the well-known P{sub N} method for comparison. It is shown that the method converges rapidly with its easily executable equations.

  15. On neutron stars in f(R) theories: Small radii, large masses and large energy emitted in a merger

    NASA Astrophysics Data System (ADS)

    Aparicio Resco, Miguel; de la Cruz-Dombriz, Álvaro; Llanes Estrada, Felipe J.; Zapatero Castrillo, Víctor

    2016-09-01

    In the context of f(R) gravity theories, we show that the apparent mass of a neutron star as seen from an observer at infinity is numerically calculable but requires careful matching, first at the star's edge, between interior and exterior solutions, none of them being totally Schwarzschild-like but presenting instead small oscillations of the curvature scalar R; and second at large radii, where the Newtonian potential is used to identify the mass of the neutron star. We find that for the same equation of state, this mass definition is always larger than its general relativistic counterpart. We exemplify this with quadratic R2 and Hu-Sawicki-like modifications of the standard General Relativity action. Therefore, the finding of two-solar mass neutron stars basically imposes no constraint on stable f(R) theories. However, star radii are in general smaller than in General Relativity, which can give an observational handle on such classes of models at the astrophysical level. Both larger masses and smaller matter radii are due to much of the apparent effective energy residing in the outer metric for scalar-tensor theories. Finally, because the f(R) neutron star masses can be much larger than General Relativity counterparts, the total energy available for radiating gravitational waves could be of order several solar masses, and thus a merger of these stars constitutes an interesting wave source.

  16. The diffusion of cesium in the graphitic matrix A3-3 under irradiation by a fast neutron flux of 2 × 10 17 m -2 s -1

    NASA Astrophysics Data System (ADS)

    Hensel, W.; Hoinkis, E.

    1995-09-01

    The 137Cs core release rate of High Temperature Reactors (HTR) is effected by the interactions of cesium with the graphitic material used as a matrix for the coated fuel particles. The migration of 137Cs in the graphitic matrix A3-3 at a fast neutron flux of 2 × 10 17 m -2 s -1 was studied in short-term experiments using the thin-film technique. The penetration profiles did not satisfy Fick's second law. The diffusion/trapping/re-emission model was applied to determine the diffusion coefficient D and the trapping coefficient μ for four profiles produced at 1088 and 1166 K. D, μ and the reemission coefficient b at 1293 K were determined for two profiles. Compared to laboratory conditions no effect of the fast neutron irradiation on the 137Cs migration in matrix A3-3 was observed.

  17. Perturbation Theory of Large-Particle Diffusion in a Binary Solvent Mixture

    NASA Astrophysics Data System (ADS)

    Nakamura, Yuka; Yoshimori, Akira; Akiyama, Ryo

    2014-06-01

    We study the diffusion of a large spherical particle immersed in a binary compressive liquid mixture using a perturbation theory. We focus on the breakdown of the Stokes-Einstein (SE) relation caused by the microscopic solvation structure of binary solvent particles around a solute particle. In order to consider the solvation structure, we solve multicomponent generalized Langevin equations by singular perturbation expansion. Then, we assume that solvent particles are much smaller than the solute particle. Solving the equations, we express the diffusion coefficient analytically using the radial distribution functions of a binary mixture. The expression shows the breakdown of the SE relation if the density distribution of a binary solvent is inhomogeneous around a solute particle. Actually, we show that the SE relation breaks down when a large hard sphere diffuses in a binary hard-sphere mixture. We observe the large deviation from the SE relation, which is a result specific to the binary solvent.

  18. Facing Challenges for Monte Carlo Analysis of Full PWR Cores : Towards Optimal Detail Level for Coupled Neutronics and Proper Diffusion Data for Nodal Kinetics

    NASA Astrophysics Data System (ADS)

    Nuttin, A.; Capellan, N.; David, S.; Doligez, X.; El Mhari, C.; Méplan, O.

    2014-06-01

    Safety analysis of innovative reactor designs requires three dimensional modeling to ensure a sufficiently realistic description, starting from steady state. Actual Monte Carlo (MC) neutron transport codes are suitable candidates to simulate large complex geometries, with eventual innovative fuel. But if local values such as power densities over small regions are needed, reliable results get more difficult to obtain within an acceptable computation time. In this scope, NEA has proposed a performance test of full PWR core calculations based on Monte Carlo neutron transport, which we have used to define an optimal detail level for convergence of steady state coupled neutronics. Coupling between MCNP for neutronics and the subchannel code COBRA for thermal-hydraulics has been performed using the C++ tool MURE, developed for about ten years at LPSC and IPNO. In parallel with this study and within the same MURE framework, a simplified code of nodal kinetics based on two-group and few-point diffusion equations has been developed and validated on a typical CANDU LOCA. Methods for the computation of necessary diffusion data have been defined and applied to NU (Nat. U) and Th fuel CANDU after assembly evolutions by MURE. Simplicity of CANDU LOCA model has made possible a comparison of these two fuel behaviours during such a transient.

  19. Development of the moments method for neutron gauging

    NASA Astrophysics Data System (ADS)

    Ingman, D.; Taviv, E.

    1981-11-01

    In the present investigation the new methodology of neutron moisture probe, based on measurements of the spatial moments of the slow neutron fluxes, is developed. Within the framework of the present work calibration curves for moments of low orders were calculated and recursive relations for high-order moments were obtained on the base of a P-1 approximation and diffusion theory. The neutron flux distributions obtained from a semiempirical method [5], three-group diffusion and age theories for the moments calculation, were investigated. It is shown that the spatial moments of neutron flux could serve as a basis for measurements of the volume weighted moisture and the content of strong neutron absorbers in the medium.

  20. Microscopic Theories of Diffusion, Tube Localization and Slow Relaxation in Polymer Nanocomposites

    NASA Astrophysics Data System (ADS)

    Schweizer, Kenneth

    2014-03-01

    Dynamics in polymer nanocomposites is rich and complex but poorly understood due to the presence of multiple length scales, excluded volume effects and other factors. We have developed new statistical mechanical theories at the level of forces for particle and polymer motion in flexible and rigid polymers. This talk presents an overview, including quantitative comparisons to simulations and experiments. First, by combining Brownian motion, polymer physics and mode coupling ideas, a self-consistent theory for the non-hydrodynamic diffusion of a spherical nanoparticle in melts has been constructed. Three competing mechanisms are predicted: sieving-like diffusion through unentangled regions, reptation-driven constraint release in entangled melts, and activated hopping through entanglement meshes. The controlling mechanism depends on particle size, tube diameter and entanglement density. The approach can also treat soft fillers, nonspherical particles, adsorption, solutions and networks. Second, a self-consistent microscopic theory for the slow dynamics of a needle fluid in a matrix of static spheres has been developed which exactly enforces inter-needle topological uncrossability and needle- sphere impenetrability constraints at the two-body level. The rich dependences of the effective tube diameter and anisotropic diffusion constants on filler-needle aspect ratio, polymer concentration and particle volume fraction has been established. Due to steric blocking of longitudinal motion by obstacles, a literal localization transition is predicted that is controlled by the particle to tube diameter ratio. For a restricted window of parameter space, needles are predicted to diffuse via a ``renormalized'' reptation dynamics where compression of the tube and suppression of longitudinal diffusivity enter in a manner that depends on all system variables. Generalization of the approach to treat mobile fillers, flexible chains and nonrandom microstructure is possible.

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

    NASA Astrophysics Data System (ADS)

    Tanaka, Y.; Golubov, A. A.; Kashiwaya, S.

    2003-08-01

    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 Nazarov [Superlattices and Microstructures 25, 1221 (1999)] is applied, where the ballistic theory by Blonder, Tinkham, and Klapwijk and the diffusive theory by Volkov, Zaitsev, and Klapwijk based on the boundary condition of Kupriyanov and Lukichev are naturally reproduced. It is shown that the proximity effect can enhance (reduce) the tunneling conductance for junctions with a low (high) transparency. A wide variety of dependencies of tunneling conductance on voltage bias is demonstrated including a U-shaped gap like structure, a zero-bias conductance peak, and a zero-bias conductance dip. The temperature dependence of tunneling conductance is also calculated, and the conditions for the reentrance effect are studied.

  2. Application of Kubelka-Munk theory of diffuse reflectance to geologic problems - The role of scattering

    NASA Technical Reports Server (NTRS)

    Morris, R. V.; Mendell, W. W.; Neely, S. C.

    1982-01-01

    An understanding of the reflectance spectra of scattering media is vital for the appropriate interpretation of the reflectance spectra of planetary surfaces. When the absorption coefficient (k) and the mean size of the scattering centers are small, the Kubelka-Munk (K-M) theory of diffuse reflectance is valid. Since small values of k are characteristic of a wide variety of geologically important materials over a significant range of wavelength, the K-M theory should be applicable to appropriate portions of the reflectance spectra of these media if the dimensions of the scattering centers are sufficiently small. To test the utility of the K-M theory, a comparison is conducted of a set of theoretically generated spectra with a set of independently measured experimental spectra. The similarities found in the behavior of the two sets of spectra demonstrate the applicability of the K-M theory to the understanding of physical phenomena. Aspects of wavelength-dependent scattering are investigated.

  3. Statistical Mechanical Theory of Penetrant Diffusion in Polymer Melts and Glasses

    NASA Astrophysics Data System (ADS)

    Zhang, Rui; Schweizer, Kenneth

    We generalize our force-level, self-consistent nonlinear Langevin equation theory of activated diffusion of a dilute spherical penetrant in hard sphere fluids to predict the long-time diffusivity of molecular penetrants in supercooled polymer liquids and non-aging glasses. Chemical complexity is treated using an a priori mapping to a temperature-dependent hard sphere mixture model where polymers are disconnected into effective spheres based on the Kuhn length as the relevant coarse graining scale. A key parameter for mobility is the penetrant to polymer segment diameter ratio, R. Our calculations agree well with experimental measurements for a wide range of temperatures, penetrant sizes (from gas molecules with R ~0.3 to aromatic molecules with R ~1) and diverse amorphous polymers, over 10 decades variation of penetrant diffusivity. Structural parameter transferability is good. We have also formulated a theory at finite penetrant loading for the coupled penetrant-polymer dynamics in chemically (nearly) matched mixtures (e.g., toluene-polystyrene) which captures well the increase of penetrant diffusivity and decrease of polymer matrix vitrification temperature with increasing loading.

  4. Kramers' diffusion theory applied to gating kinetics of voltage-dependent ion channels.

    PubMed Central

    Sigg, D; Qian, H; Bezanilla, F

    1999-01-01

    Kramers' diffusion theory of reaction rates in the condensed phase is considered as an alternative to the traditional discrete-state Markov (DSM) model in describing ion channel gating current kinetics. Diffusion theory can be expected to be particularly relevant in describing high-frequency (>100 kHz) events in channel activation. The generalized voltage sensor of a voltage-dependent ion channel is treated as a Brownian motion particle undergoing spatial diffusion along a one-dimensional energy landscape. Two classes of energy landscapes are considered. The first class contains large barriers, which give rise to gating currents with two distinct time scales: the usual low-frequency decay, which can modeled with a DSM scheme, and a high-frequency component arising from intrastate relaxation. Large depolarizations reduce potential barriers to such a degree that activation rates are diffusion limited, causing the two time scales to merge. Landscapes of the second class are either featureless or contain barriers that are small compared to kT; these are termed "drift landscapes." These landscapes require a larger friction coefficient to generate slow gating kinetics. The high-frequency component that appears with barrier models is not present in pure drift motion. The presence of a high-frequency component can be tested experimentally with large-bandwidth recordings of gating currents. Topics such as frequency domain analysis, spatial dependence of the friction coefficient, methods for determining the adequacy of a DSM model, and the development of physical models of gating are explored. PMID:9929481

  5. Lattice calculation of thermal properties of low-density neutron matter with pionless NN effective field theory

    SciTech Connect

    Abe, T.; Seki, R.

    2009-05-15

    Thermal properties of low-density neutron matter are investigated by determinantal quantum Monte Carlo lattice calculations on 3+1 dimensional cubic lattices. Nuclear effective field theory (EFT) is applied using the pionless single- and two-parameter neutron-neutron interactions, determined from the {sup 1}S{sub 0} scattering length and effective range. The determination of the interactions and the calculations of neutron matter are carried out consistently by applying EFT power counting rules. The thermodynamic limit is taken by the method of finite-size scaling, and the continuum limit is examined in the vanishing lattice filling limit. The {sup 1}S{sub 0} pairing gap at T{approx_equal}0 is computed directly from the off-diagonal long-range order of the spin pair-pair correlation function and is found to be approximately 30% smaller than BCS calculations with the conventional nucleon-nucleon potentials. The critical temperature T{sub c} of the normal-to-superfluid phase transition and the pairing temperature scale T* are determined, and the temperature-density phase diagram is constructed. The physics of low-density neutron matter is clearly identified as being a BCS-Bose-Einstein condensation crossover.

  6. Doctors on-line: using diffusion of innovations theory to understand internet use.

    PubMed

    Chew, Fiona; Grant, William; Tote, Rohit

    2004-10-01

    Family physicians must be aware of the latest and best evidence for a broad range of clinical and public health topics. The Internet is an important source of this information, but not all family physicians use the Internet. This study used "diffusion of innovations" theory to identify strategies for increasing Internet use by family physicians. We conducted a mail survey of 58 family physicians in a midsized Northeastern metropolitan area in the United States to assess Internet use and identify sources from which physicians obtain medical information. We then used diffusion of innovations theory to describe the process by which physicians learn and develop skills at using the Internet. Internet use begins when physicians are not constrained by a heavy patient volume and are able to learn about and observe the benefits of Internet use. When they experience its usefulness, their Internet browsing and searching develop and become more effortless and less time-consuming. The innovation attributes of diffusion of innovations theory act as predictors of Internet use among family physicians. Internet use by family physicians might be increased by providing them time to learn about how to use it and to experience its benefits. Integration of continuing medical education courses created for the purpose of developing and enhancing Internet usage skills into their schedule may be a workable solution. Demographic factors such as gender and training recency have no influence on Internet use by family physicians.

  7. Circuit theory of multiple Andreev reflections in diffusive SNS junctions: The incoherent case

    NASA Astrophysics Data System (ADS)

    Bezuglyi, E. V.; Bratus', E. N.; Shumeiko, V. S.; Wendin, G.; Takayanagi, H.

    2000-12-01

    The incoherent regime of multiple Andreev reflections (MAR) is studied in long diffusive SNS junctions at applied voltages larger than the Thouless energy. Incoherent MAR are treated as a transport problem in energy space by means of a circuit theory for an equivalent electrical network. The current through NS interfaces is explained in terms of diffusion flows of electrons and holes through ``tunnel'' and ``Andreev'' resistors. These resistors in diffusive junctions play roles analogous to the normal and Andreev reflection coefficients in Octavio-Tinkham-Blonder-Klapwijk theory for ballistic junctions. The theory is applied to the subharmonic gap structure (SGS); simple analytical results are obtained for the distribution function and current spectral density for the limiting cases of resistive and transparent NS interfaces. In the general case, the exact solution is found in terms of chain fractions, and the current is calculated numerically. SGS shows qualitatively different behavior for even and odd subharmonic numbers n=2Δ/eV, and the maximum slopes of the differential resistance correspond to the gap subharmonics, eV=2Δ/n. The influence of inelastic scattering on the subgap anomalies of the differential resistance is analyzed.

  8. Application of diffusion theory to the analysis of hydrogen desorption data at 25 deg C

    SciTech Connect

    Danford, M.D.

    1985-10-01

    The application of diffusion theory to the analysis of hydrogen desorption data (coulombs of H/sub 2/ desorbed versus time) has been studied. From these analyses, important information concerning hydrogen solubilities and the nature of the hydrogen distributions in the metal has been obtained. Two nickel base alloys, Rene' 41 and Waspaloy, and one ferrous alloy, 4340 steel, are studied in this work. For the nickel base alloys, it is found that the hydrogen distributions after electrolytic charging conforms closely to those which would be predicted by diffusion theory. For Waspaloy samples charged at 5,000 psi, it is found that the hydrogen distributions are essentially the same as those obtained by electrolytic charging. The hydrogen distributions in electrolytically charged 4340 steel, on the other hand, are essentially uniform in nature, which would not be predicted by diffusion theory. A possible explanation has been proposed. Finally, it is found that the hydrogen desorption is completely explained by the nature of the hydrogen distribution in the metal, and that the fast hydrogen is not due to surface and sub-surface hydride formation, as was originally proposed.

  9. Non-monotonic size dependence of diffusion and levitation effect: a mode-coupling theory analysis.

    PubMed

    Nandi, Manoj Kumar; Banerjee, Atreyee; Bhattacharyya, Sarika Maitra

    2013-03-28

    We present a study of diffusion of small tagged particles in a solvent, using mode coupling theory (MCT) analysis and computer simulations. The study is carried out for various interaction potentials. For the first time, using MCT, it is shown that only for strongly attractive interaction potential with allowing interpenetration between the solute-solvent pair the diffusion exhibits a non-monotonic solute size dependence which has earlier been reported in simulation studies [P. K. Ghorai and S. Yashonath, J. Phys. Chem. B 109, 5824-5835 (2005)]. For weak attractive and repulsive potential the solute size dependence of diffusion shows monotonic behaviour. It is also found that for systems where the interaction potential does not allow solute-solvent interpenetration, the solute cannot explore the neck of the solvent cage. Thus these systems even with strong attractive interaction will never show any non-monotonic size dependence of diffusion. This non-monotonic size dependence of diffusion has earlier been connected to levitation effect [S. Yashonath and P. Santikary, J. Phys. Chem. 98, 6368 (1994)]. We also show that although levitation is a dynamic phenomena, the effect of levitation can be obtained in the static radial distribution function.

  10. Theory of linear sweep voltammetry with diffuse charge: Unsupported electrolytes, thin films, and leaky membranes

    NASA Astrophysics Data System (ADS)

    Yan, David; Bazant, Martin Z.; Biesheuvel, P. M.; Pugh, Mary C.; Dawson, Francis P.

    2017-03-01

    Linear sweep and cyclic voltammetry techniques are important tools for electrochemists and have a variety of applications in engineering. Voltammetry has classically been treated with the Randles-Sevcik equation, which assumes an electroneutral supported electrolyte. In this paper, we provide a comprehensive mathematical theory of voltammetry in electrochemical cells with unsupported electrolytes and for other situations where diffuse charge effects play a role, and present analytical and simulated solutions of the time-dependent Poisson-Nernst-Planck equations with generalized Frumkin-Butler-Volmer boundary conditions for a 1:1 electrolyte and a simple reaction. Using these solutions, we construct theoretical and simulated current-voltage curves for liquid and solid thin films, membranes with fixed background charge, and cells with blocking electrodes. The full range of dimensionless parameters is considered, including the dimensionless Debye screening length (scaled to the electrode separation), Damkohler number (ratio of characteristic diffusion and reaction times), and dimensionless sweep rate (scaled to the thermal voltage per diffusion time). The analysis focuses on the coupling of Faradaic reactions and diffuse charge dynamics, although capacitive charging of the electrical double layers is also studied, for early time transients at reactive electrodes and for nonreactive blocking electrodes. Our work highlights cases where diffuse charge effects are important in the context of voltammetry, and illustrates which regimes can be approximated using simple analytical expressions and which require more careful consideration.

  11. Theory of linear sweep voltammetry with diffuse charge: Unsupported electrolytes, thin films, and leaky membranes.

    PubMed

    Yan, David; Bazant, Martin Z; Biesheuvel, P M; Pugh, Mary C; Dawson, Francis P

    2017-03-01

    Linear sweep and cyclic voltammetry techniques are important tools for electrochemists and have a variety of applications in engineering. Voltammetry has classically been treated with the Randles-Sevcik equation, which assumes an electroneutral supported electrolyte. In this paper, we provide a comprehensive mathematical theory of voltammetry in electrochemical cells with unsupported electrolytes and for other situations where diffuse charge effects play a role, and present analytical and simulated solutions of the time-dependent Poisson-Nernst-Planck equations with generalized Frumkin-Butler-Volmer boundary conditions for a 1:1 electrolyte and a simple reaction. Using these solutions, we construct theoretical and simulated current-voltage curves for liquid and solid thin films, membranes with fixed background charge, and cells with blocking electrodes. The full range of dimensionless parameters is considered, including the dimensionless Debye screening length (scaled to the electrode separation), Damkohler number (ratio of characteristic diffusion and reaction times), and dimensionless sweep rate (scaled to the thermal voltage per diffusion time). The analysis focuses on the coupling of Faradaic reactions and diffuse charge dynamics, although capacitive charging of the electrical double layers is also studied, for early time transients at reactive electrodes and for nonreactive blocking electrodes. Our work highlights cases where diffuse charge effects are important in the context of voltammetry, and illustrates which regimes can be approximated using simple analytical expressions and which require more careful consideration.

  12. Oxygen vacancy diffusion in bulk SrTiO3 from density functional theory calculations

    SciTech Connect

    Zhang, Lipeng; Liu, Bin; Zhuang, Houlong; Kent, Paul R. C.; Cooper, Valentino R.; Ganesh, Panchapakesan; Xu, Haixuan

    2016-04-01

    Point defects and point defect diffusion contribute significantly to the properties of perovskite materials. However, even for the prototypical case of oxygen vacancies in SrTiO3 (STO), predictions vary widely. Here we present a comprehensive and systematic study of the diffusion barriers for this material. We use density functional theory (DFT) and assess the role of different cell sizes, density functionals, and charge states. Our results show that vacancy-induced octahedral rotations, which are limited by the boundary conditions of the supercell, can significantly affect the computed oxygen vacancy diffusion energy barrier. The diffusion energy barrier of a charged oxygen vacancy is lower than that of a neutral one. Unexpectedly, we find that with increasing supercell size, the effects of the oxygen vacancy charge state, the type of DFT exchange and correlation functional on the energy barrier diminish, and the different DFT predictions asymptote to a value in the range of 0.39-0.49 eV. This work provides important insight and guidance that should be considered for investigations of point defect diffusion in other perovskite materials and in oxide superlattices.

  13. Oxygen vacancy diffusion in bulk SrTiO3 from density functional theory calculations

    DOE PAGES

    Zhang, Lipeng; Liu, Bin; Zhuang, Houlong; ...

    2016-04-01

    Point defects and point defect diffusion contribute significantly to the properties of perovskite materials. However, even for the prototypical case of oxygen vacancies in SrTiO3 (STO), predictions vary widely. Here we present a comprehensive and systematic study of the diffusion barriers for this material. We use density functional theory (DFT) and assess the role of different cell sizes, density functionals, and charge states. Our results show that vacancy-induced octahedral rotations, which are limited by the boundary conditions of the supercell, can significantly affect the computed oxygen vacancy diffusion energy barrier. The diffusion energy barrier of a charged oxygen vacancy ismore » lower than that of a neutral one. Unexpectedly, we find that with increasing supercell size, the effects of the oxygen vacancy charge state, the type of DFT exchange and correlation functional on the energy barrier diminish, and the different DFT predictions asymptote to a value in the range of 0.39-0.49 eV. This work provides important insight and guidance that should be considered for investigations of point defect diffusion in other perovskite materials and in oxide superlattices.« less

  14. Non-monotonic size dependence of diffusion and levitation effect: A mode-coupling theory analysis

    NASA Astrophysics Data System (ADS)

    Nandi, Manoj Kumar; Banerjee, Atreyee; Bhattacharyya, Sarika Maitra

    2013-03-01

    We present a study of diffusion of small tagged particles in a solvent, using mode coupling theory (MCT) analysis and computer simulations. The study is carried out for various interaction potentials. For the first time, using MCT, it is shown that only for strongly attractive interaction potential with allowing interpenetration between the solute-solvent pair the diffusion exhibits a non-monotonic solute size dependence which has earlier been reported in simulation studies [P. K. Ghorai and S. Yashonath, J. Phys. Chem. B 109, 5824-5835 (2005), 10.1021/jp046312w]. For weak attractive and repulsive potential the solute size dependence of diffusion shows monotonic behaviour. It is also found that for systems where the interaction potential does not allow solute-solvent interpenetration, the solute cannot explore the neck of the solvent cage. Thus these systems even with strong attractive interaction will never show any non-monotonic size dependence of diffusion. This non-monotonic size dependence of diffusion has earlier been connected to levitation effect [S. Yashonath and P. Santikary, J. Phys. Chem. 98, 6368 (1994), 10.1021/j100076a022]. We also show that although levitation is a dynamic phenomena, the effect of levitation can be obtained in the static radial distribution function.

  15. A coupled theory for chemically active and deformable solids with mass diffusion and heat conduction

    NASA Astrophysics Data System (ADS)

    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

  16. Measurement of the thermal diffusivity of liquids by the forced Rayleigh scattering method: Theory and experiment

    NASA Astrophysics Data System (ADS)

    Nagasaka, Y.; Hatakeyama, T.; Okuda, M.; Nagashima, A.

    1988-07-01

    This article is devoted to the theory and experiment of the forced Rayleigh scattering method for measurement of thermal diffusivity of liquids which can be employed in the form of an instrument operated optically in a contact-free manner. The theoretical considerations included are: (1) effect of cell wall, (2) effect of dye, (3) effect of Gaussian beam intensity distribution, (4) effect of heating duration time, and (5) effect of coupled dye and wall for a heavily absorbing sample. The errors caused by inadequate setting of optical conditions are also analyzed: (1) effects of grating thickness and (2) effects of initial temperature amplitude. Experimental verifications of the theory have been carried out through the measurements on toluene and water as standard reference substances. As a result of these experiments and theory, the criteria for optimum measuring conditions became available. To demonstrate the applicability of the present theory and the apparatus, the thermal diffusivities of toluene and methanol have been measured near room temperature under atmospheric pressure. The accuracy of the present measurement is estimated to be ±3%.

  17. Neutron removal cross section as a measure of neutron skin

    SciTech Connect

    Fang, D. Q.; Ma, Y. G.; Cai, X. Z.; Tian, W. D.; Wang, H. W.

    2010-04-15

    We study the relation between neutron removal cross section (sigma{sub -N}) and neutron skin thickness for finite neutron-rich nuclei using the statistical abrasion ablation model. Different sizes of neutron skin are obtained by adjusting the diffuseness parameter of neutrons in the Fermi distribution. It is demonstrated that there is a good linear correlation between sigma{sub -N} and the neutron skin thickness for neutron-rich nuclei. Further analysis suggests that the relative increase of neutron removal cross section could be used as a quantitative measure for neutron skin thickness in neutron-rich nuclei.

  18. Analytic heating rate of neutron star merger ejecta derived from Fermi's theory of beta decay

    NASA Astrophysics Data System (ADS)

    Hotokezaka, Kenta; Sari, Re'em; Piran, Tsvi

    2017-06-01

    Macronovae (kilonovae) that arise in binary neutron star mergers are powered by radioactive beta decay of hundreds of r-process nuclides. We derive, using Fermi's theory of beta decay, an analytic estimate of the nuclear heating rate. We show that the heating rate evolves as a power law ranging between t-6/5 and t-4/3. The overall magnitude of the heating rate is determined by the mean values of nuclear quantities, e.g. the nuclear matrix elements of beta decay. These values are specified by using nuclear experimental data. We discuss the role of higher order beta transitions and the robustness of the power law. The robust and simple form of the heating rate suggests that observations of the late-time bolometric light curve ∝ t-4/3 would be direct evidence of a r-process driven macronova. Such observations could also enable us to estimate the total amount of r-process nuclei produced in the merger.

  19. Arsenate incorporation in gypsum probed by neutron, X-ray scattering and density functional theory modeling.

    PubMed

    Fernández-Martínez, Alejandro; Cuello, Gabriel J; Johnson, Mark R; Bardelli, Fabrizio; Román-Ross, Gabriela; Charlet, Laurent; Turrillas, Xavier

    2008-06-12

    The ability of gypsum, a common sulfate mineral, to host arsenic atoms in its crystalline structure, is demonstrated through experimental structural studies of the solid solutions formed upon synthetic coprecipitation of gypsum (CaSO4 x 2 H2O) and arsenic. Neutron and X-ray diffraction methods show an enlargement of the gypsum unit cell proportional to the concentration of arsenic in the solids and to the pH solution value. The substitution of sulfate ions (SO4(2-)) by arsenate ions is shown to be more likely under alkaline conditions, where the HAsO4(2-) species predominates. A theoretical Density Functional Theory model of the arsenic-doped gypsum structure reproduces the experimental volume expansion. Extended X-ray Absorption Fine Structure (EXAFS) measurements of the local structure around the arsenic atom in the coprecipitated solids confirm solid state substitution and allow some refinement of the local structure, corroborating the theoretical structure found in the simulations. The charge redistribution within the structure upon substitutions of either the protonated or the unprotonated arsenate species studied by means of Mulliken Population Analyses demonstrates an increase in the covalency in the interaction between Ca(2+) and AsO4(3-), whereas the interaction between Ca(2+) and HAsO4(2-) remains predominantly ionic.

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

    NASA Astrophysics Data System (ADS)

    Chia, A.; Wiseman, H. M.

    2011-07-01

    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.PRLTAO0031-900710.1103/PhysRevLett.70.548 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.

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

    NASA Astrophysics Data System (ADS)

    Zhang, Rui; Schweizer, Kenneth S.

    2015-10-01

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

    PubMed

    Zhang, Rui; Schweizer, Kenneth S

    2015-10-14

    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.

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

    SciTech Connect

    Zhang, Rui; Schweizer, Kenneth S.

    2015-10-14

    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.

  4. Determination of time-dependent partition coefficients for several pesticides using diffusion theory.

    PubMed

    Renaud, Fabrice G; Leeds-Harrison, Peter B; Brown, Colin D; van Beinum, Wendy

    2004-12-01

    Diffusion-retarded partitioning of pesticides with aggregated soils results in a time-dependent partition coefficient (Kd') which is different at equilibrium from the partition coefficient derived from conventional 24-h batch studies (Kd) measured on dispersed soil. An experiment was undertaken to determine the importance of Kd' for the prediction of pesticide concentrations in solutions bathing artificial soil aggregates and to determine whether diffusion theory could accurately predict the concentrations. Two clay soils were mixed with polyacrylamide to create artificial aggregates of 0.8, 1.4 and 1.7 cm diameter when dry. After saturation, the aggregates were immersed in solutions containing isoproturon or a mixture of isoproturon, chlorotoluron and triasulfuron. The decline with time of the pesticide concentrations in the bathing solution was monitored and the results were compared with predictions from a diffusion-based model. The effective diffusion coefficients of the compounds were obtained by either fitting the non-linear diffusion model to the data (D(ef)) or by independent calculations based on the properties of the compounds and of the aggregates (D(ec)). The diffusion model was able to predict the temporal variation in pesticide concentrations in the bathing solution reasonably well whether D(ef) or D(ec) values were used. However, equilibrium concentrations in solution were sometimes overestimated due to increased sorption with time at the particle scale. Overall, the ratio between D(ef) and D(ec) ranged from 0.23 to 0.95 which was a reasonable variation when compared to the range of aggregate sizes used in the experiments and of the Kd values of the compounds.

  5. Classical nucleation theory for solute precipitation amended with diffusion and reaction processes near the interface.

    PubMed

    Borisenko, Alexander

    2016-05-01

    During the processes of nucleation and growth of a precipitate cluster from a supersaturated solution, the diffusion flux between the cluster and the solution changes the solute concentration near the cluster-solution interface from its average bulk value. This feature affects the rates of attachment and detachment of solute atoms at the interface, and, therefore, the entire nucleation-growth kinetics is altered. Unless quite obvious, this effect has been ignored in classical nucleation theory. To illustrate the results of this approach, for the case of homogeneous nucleation, we calculate the total solubility and the nucleation rate as functions of two parameters of the model (the reduced interface energy and the inverse second Damköhler number), and we compare these results to the classical ones. One can conclude that discrepancies with classical nucleation theory are great in the diffusion-limited regime, when the rate of bulk diffusion is small compared to the rate of interface reactions, while in the opposite interface-limited case they vanish.

  6. Swelling pressure of a divalent-rich bentonite: Diffuse double-layer theory revisited

    NASA Astrophysics Data System (ADS)

    Schanz, Tom; Tripathy, Snehasis

    2009-05-01

    Physicochemical forces are responsible for the swelling pressure development in saturated bentonites. In this paper, the swelling pressures of several compacted bentonite specimens for a range of dry density of 1.10-1.73 Mg/m3 were measured experimentally. The clay used was a divalent-rich Ca-Mg-bentonite with 12% exchangeable Na+ ions. The theoretical swelling pressure-dry density relationship for the bentonite was determined from the Gouy-Chapman diffuse double-layer theory. A comparison of experimental and theoretical results showed that the experimental swelling pressures are either smaller or greater than their theoretical counterparts within different dry density ranges. It is shown that for dry density of the clay less than about 1.55 Mg/m3, a possible dissociation of ions from the surface of the clay platelets contributed to the diffuse double-layer repulsion. At higher dry densities, the adsorptive forces due to surface and ion hydration dominated the swelling pressures of the clay. A comparison of the modified diffuse double-layer theory equations proposed in the literature to determine the swelling pressures of compacted bentonites and the experimental results for the clay in this study showed that the agreement between the calculated and experimental swelling pressure results is very good for dry densities less than 1.55 Mg/m3, whereas at higher dry densities the use of the equations was found to be limited.

  7. Diffusivity of the deuterated hydrogen molecule HD in NaA zeolite by neutron scattering experiment. Comparison with H2 in NaA

    NASA Astrophysics Data System (ADS)

    Cohen De Lara, Evelyne; Kahn, Rémi

    1992-01-01

    The diffusion of HD in NaA is studied by incoherent neutron scattering, in order to be compared with H2. The behavior of HD is similar to the one of H2: Translational motion in a nonrestricted volume and liquidlike diffusivity. The diffusion model which fits the width of the quasielastic scattering in the entire (q,T) range gives a mean length for the isotropic jump l¯=3.3 Å, shorter than the one of H2 (3.9 Å), and equivalent values of the time τ0 between jumps. The comparison of the Arrhenius plots of DH2 and DHD leads to the conclusion that quantum effects have to be taken into account.

  8. NESTLE: Few-group neutron diffusion equation solver utilizing the nodal expansion method for eigenvalue, adjoint, fixed-source steady-state and transient problems

    SciTech Connect

    Turinsky, P.J.; Al-Chalabi, R.M.K.; Engrand, P.; Sarsour, H.N.; Faure, F.X.; Guo, W.

    1994-06-01

    NESTLE is a FORTRAN77 code that solves the few-group neutron diffusion equation utilizing the Nodal Expansion Method (NEM). NESTLE can solve the eigenvalue (criticality); eigenvalue adjoint; external fixed-source steady-state; or external fixed-source. or eigenvalue initiated transient problems. The code name NESTLE originates from the multi-problem solution capability, abbreviating Nodal Eigenvalue, Steady-state, Transient, Le core Evaluator. The eigenvalue problem allows criticality searches to be completed, and the external fixed-source steady-state problem can search to achieve a specified power level. Transient problems model delayed neutrons via precursor groups. Several core properties can be input as time dependent. Two or four energy groups can be utilized, with all energy groups being thermal groups (i.e. upscatter exits) if desired. Core geometries modelled include Cartesian and Hexagonal. Three, two and one dimensional models can be utilized with various symmetries. The non-linear iterative strategy associated with the NEM method is employed. An advantage of the non-linear iterative strategy is that NSTLE can be utilized to solve either the nodal or Finite Difference Method representation of the few-group neutron diffusion equation.

  9. Determination of optical parameters of human breast tissue from spatially resolved fluorescence: a diffusion theory model

    NASA Astrophysics Data System (ADS)

    Nair, Maya S.; Ghosh, Nirmalya; Raju, Narisetti Sundar; Pradhan, Asima

    2002-07-01

    We report the measurement of optical transport parameters of pathologically characterized malignant tissues, normal tissues, and different types of benign tumors of the human breast in the visible wavelength region. A spatially resolved steady-state diffuse fluorescence reflectance technique was used to estimate the values for the reduced-scattering coefficient (mu's) and the absorption coefficient (mua) of human breast tissues at three wavelengths (530, 550, and 590 nm). Different breast tissues could be well differentiated from one another, and different benign tumors could also be distinguished by their measured transport parameters. A diffusion theory model was developed to describe fluorescence light energy distribution, especially its spatial variation in a turbid and multiply scattering medium such as human tissue. The validity of the model was checked with a Monte Carlo simulation and also with different tissue phantoms prepared with polystyrene microspheres as scatterers, riboflavin as fluorophores, and methylene blue as absorbers.

  10. Forecasting sales of new vehicle with limited data using Bass diffusion model and Grey theory

    NASA Astrophysics Data System (ADS)

    Abu, Noratikah; Ismail, Zuhaimy

    2015-02-01

    New product forecasting is a process that determines a reasonable estimate of sales attainable under a given set of conditions. There are several new products forecasting method in practices and Bass Diffusion Model (BDM) is one of the most common new product diffusion model used in many industries to forecast new product and technology. Hence, this paper proposed a combining BDM with Grey theory to forecast sales of new vehicle in Malaysia that certainly have limited data to build a model on. The aims of this paper is to examine the accuracy of different new product forecasting models and thus identify which is the best among the basic BDM and combining BDM with Grey theory. The results show that combining BDM with Grey theory performs better than the basic BDM based on in-sample and out-sample mean absolute percentage error (MAPE). Results also reveals combining model forecast more effectively and accurately even with insufficient previous data on the new vehicle in Malaysia.

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

    NASA Astrophysics Data System (ADS)

    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.

  12. Nuclear charge and neutron radii and nuclear matter: Trend analysis in Skyrme density-functional-theory approach

    NASA Astrophysics Data System (ADS)

    Reinhard, P.-G.; Nazarewicz, W.

    2016-05-01

    Background: Radii of charge and neutron distributions are fundamental nuclear properties. They depend on both nuclear interaction parameters related to the equation of state of infinite nuclear matter and on quantal shell effects, which are strongly impacted by the presence of nuclear surface. Purpose: In this work, by studying the correlation of charge and neutron radii, and neutron skin, with nuclear matter parameters, we assess different mechanisms that drive nuclear sizes. Method: We apply nuclear density functional theory using a family of Skyrme functionals obtained by means of optimization protocols, which do not include any radius information. By performing the Monte Carlo sampling of reasonable functionals around the optimal parametrization, we scan all correlations between nuclear matter properties and observables characterizing charge and neutron distributions of spherical closed-shell nuclei 48Ca,208Pb, and 298Fl. Results: By considering the influence of various nuclear matter properties on charge and neutron radii in a multidimensional parameter space of Skyrme functionals, we demonstrate the existence of two strong relationships: (i) between the nuclear charge radii and the saturation density of symmetric nuclear matter ρ0, and (ii) between the neutron skins and the slope of the symmetry energy L . The impact of other nuclear matter properties on nuclear radii is weak or nonexistent. For functionals optimized to experimental binding energies only, proton and neutron radii are found to be weakly correlated due to canceling trends from different nuclear matter characteristics. Conclusion: The existence of only two strong relations connecting nuclear radii with nuclear matter properties has important consequences. First, by requiring that the nuclear functional reproduces the empirical saturation point of symmetric nuclear matter practically fixes the charge (or proton) radii, and vice versa. This explains the recent results of ab initio calculations

  13. A Unified Theory of Soret Diffusion and Isotopic Fractionation of Elements in Silicate Melts

    NASA Astrophysics Data System (ADS)

    Wilkins, G. A.; Dominguez, G.; Thiemens, M. H.

    2010-12-01

    The basic mechanisms that underlie the chemical and isotopic fractionation that results from diffusion in natural systems is poorly understood at a theoretical level. For example chemical diffusion, which is the flux of matter associated with the presence of concentration gradients (Fick’s Law), is generally treated as a distinct process from the flux of matter associated with the presence of thermal gradients (Soret Effect). The recent discovery that thermal gradients induce isotopic gradients of trace elements such as Mg, Ca, and Fe is a challenge to our understanding of chemical and isotopic diffusion in natural systems(1-3). Here we describe how transition state theory (TST) and a generalized diffusion model can be used to simultaneously understand the chemical and isotopic fractionation that has been observed in silicate melts subjected to high-temperature gradients(4). We find that this model self-consistently explains the chemical and isotopic fractionations of Mg, Ca, and Fe as reported by Richter et al. (2008, 2009). An appealing aspect of this model is that it allows us to predict isotopic fractionations for other cations such as Li and U (See Table 1). *electronic energy barrier was scaled by factor of Z/2, where Z is the valence charge of the diffusing species. Ionic radii was assumed to be constant for all species. # measured values sensitive to both valence states. Ω are reported as per mil fractionation per a.m.u. difference in the isotopic masses per 100 °C following the notation of Richter et al. (2009).Table 1 1. F. M. Richter, E. B. Watson, R. A. Mendybaev, F.-Z. Teng, P. E. Janney, Geochimica et Cosmochimica Acta 72, 206 (January 1, 2008).2. F. M. Richter et al., Geochimica et Cosmochimica Acta 73, 4250 (July 1, 2009).3. F. Huang et al., Nature 464, 396 (2010).4. G. Dominguez, G. Wilkins, M. Thiemens, under Review. (2010).

  14. Diffusion of Ge below the Si(100) Surface: Theory and Experiment

    NASA Astrophysics Data System (ADS)

    Uberuaga, Blas P.; Leskovar, Michael; Smith, Arthur P.; Jónsson, Hannes; Olmstead, Marjorie

    2000-03-01

    We have studied diffusion of Ge into subsurface layers of Si(100). Auger electron diffraction measurements show Ge in the fourth layer after submonolayer growth at temperatures as low as 500 °C. Density functional theory predictions of equilibrium Ge subsurface distributions are consistent with the measurements. We identify a surprisingly low energy pathway resulting from low interstitial formation energy in the third and fourth layers. Doping significantly affects the formation energy, suggesting that n-type doping may lead to sharper Si/Ge interfaces.

  15. Diffusion of Ge below the Si(100) surface: theory and experiment

    PubMed

    Uberuaga; Leskovar; Smith; Jonsson; Olmstead

    2000-03-13

    We have studied diffusion of Ge into subsurface layers of Si(100). Auger electron diffraction measurements show Ge in the fourth layer after submonolayer growth at temperatures as low as 500 degrees C. Density functional theory predictions of equilibrium Ge subsurface distributions are consistent with the measurements. We identify a surprisingly low energy pathway resulting from low interstitial formation energy in the third and fourth layers. Doping significantly affects the formation energy, suggesting that n-type doping may lead to sharper Si/Ge interfaces.

  16. Diffusion in a Metallic Melt at the Critical Temperature of Mode Coupling Theory

    NASA Astrophysics Data System (ADS)

    Zöllmer, Volker; Rätzke, Klaus; Faupel, Franz; Meyer, Andreas

    2003-05-01

    According to mode coupling theory, liquidlike motion becomes frozen at a critical temperature Tc well above the caloric glass transition temperature Tg. Here, for the first time, we report on radiotracer diffusion in a supercooled Pd43Cu27Ni10P20 alloy from Tg to the equilibrium melt. Liquidlike motion is seen to set in exactly above Tc as evidenced by a gradual drop of the effective activation energy. This strongly supports the mode coupling scenario. Isotope effect measurements, which have never been carried out near Tc in any material, show atomic transport up to the equilibrium melt to be far away from the hydrodynamic regime of uncorrelated binary collisions.

  17. Gas and solute diffusion in partially saturated porous media: Percolation theory and Effective Medium Approximation compared with lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Ghanbarian, Behzad; Daigle, Hugh; Hunt, Allen G.; Ewing, Robert P.; Sahimi, Muhammad

    2015-01-01

    Understanding and accurate prediction of gas or liquid phase (solute) diffusion are essential to accurate prediction of contaminant transport in partially saturated porous media. In this study, we propose analytical equations, using concepts from percolation theory and the Effective Medium Approximation (EMA) to model the saturation dependence of both gas and solute diffusion in porous media. The predictions of our theoretical approach agree well with the results of nine lattice Boltzmann simulations. We find that the universal quadratic scaling predicted by percolation theory, combined with the universal linear scaling predicted by the EMA, describes diffusion in porous media with both relatively broad and extremely narrow pore size distributions.

  18. Advancing the practice of online psychotherapy: An application of Rogers' diffusion of innovations theory.

    PubMed

    Lovejoy, Travis I; Demireva, Petya D; Grayson, Jessica L; McNamara, John R

    2009-03-01

    With the advancements of technology and its increasing use in all spheres of life, clinicians too are faced with the decision of whether to adopt or refrain from adopting certain innovations in their practice. This article discusses the process of adopting clinical innovations within a theoretical framework, namely diffusion of innovations theory (DIT; Rogers, 2003). DIT constructs are applied to the example of online therapy adoption into clinical practice. Nine adoption barriers are identified, including issues of dehumanizing the therapeutic environment, start-up cost and reimbursement, infrastructure and training, licensure and jurisdiction concerns, ethical guidelines, both client and clinician suitability factors, and professional reputation and acceptance within the field. The authors conclude with a theory-based discussion of activities that may help to accelerate the adoption of online therapy among professional psychologists. (PsycINFO Database Record (c) 2010 APA, all rights reserved).

  19. User`s manual for GILDA: An infinite lattice diffusion theory calculation

    SciTech Connect

    Le, T.T.

    1991-11-01

    GILDA is a static two-dimensional diffusion theory code that performs either buckling (B{sup 2}) or k-effective (k{sub eff}) calculations for an infinite hexagonal lattice which is constructed by repeating identical seven-cell zones (one cell is one or seven identical homogenized hexes). GILDA was written by J. W. Stewart in 1973. This user`s manual is intended to provide all of the information necessary to set up and execute a GILDA calculation and to interpret the output results. It is assumed that the user is familiar with the computer (VAX/VMS or IBM/MVS) and the JOSHUA system database on which the code is implemented. Users who are not familiar with the JOSHUA database are advised to consult additional references to understand the structure of JOSHUA records and data sets before turning to section 4 of this manual. Sections 2 and 3 of this manual serve as a theory document in which the basic diffusion theory and the numerical approximations behind the code are described. Section 4 describes the functions of the program`s subroutines. Section 5 describes the input data and tutors the user how to set up a problem. Section 6 describes the output results and the error messages which may be encountered during execution. Users who only wish to learn how to run the code without understanding the theory can start from section 4 and use sections 2 and 3 as references. Finally, the VAX/VMS and the IBM execution command files together with sample input records are provided in the appendices at the end of this manual.

  20. Deformed neutron stars due to strong magnetic field in terms of relativistic mean field theories

    NASA Astrophysics Data System (ADS)

    Yanase, Kota; Yoshinaga, Naotaka

    2014-09-01

    Some observations suggest that magnetic field intensity of neutron stars that have particularly strong magnetic field, magnetars, reaches values up to 1014-15G. It is expected that there exists more strong magnetic field of several orders of magnitude in the interior of such stars. Neutron star matter is so affected by magnetic fields caused by intrinsic magnetic moments and electric charges of baryons that masses of neutron stars calculated by using Tolman-Oppenheimer-Volkoff equation is therefore modified. We calculate equation of state (EOS) in density-dependent magnetic field by using sigma-omega-rho model that can reproduce properties of stable nuclear matter in laboratory Furthermore we calculate modified masses of deformed neutron stars.

  1. The relative diffusive transport rate of SrI2 in water changes over the nanometer length scale as measured by coherent quasielastic neutron scattering.

    PubMed

    Rubinson, Kenneth A; Faraone, Antonio

    2016-05-14

    X-ray and neutron scattering have been used to provide insight into the structures of ionic solutions for over a century, but the probes have covered distances shorter than 8 Å. For the non-hydrolyzing salt SrI2 in aqueous solution, a locally ordered lattice of ions exists that scatters slow neutrons coherently down to at least 0.1 mol L(-1) concentration, where the measured average distance between scatterers is over 18 Å. To investigate the motions of these scatterers, coherent quasielastic neutron scattering (CQENS) data on D2O solutions with SrI2 at 1, 0.8, 0.6, and 0.4 mol L(-1) concentrations was obtained to provide an experimental measure of the diffusive transport rate for the motion between pairs of ions relative to each other. Because CQENS measures the motion of one ion relative to another, the frame of reference is centered on an ion, which is unique among all diffusion measurement methods. We call the measured quantity the pairwise diffusive transport rate Dp. In addition to this ion centered frame of reference, the diffusive transport rate can be measured as a function of the momentum transfer q, where q = (4π/λ)sin θ with a scattering angle of 2θ. Since q is related to the interion distance (d = 2π/q), for the experimental range 0.2 Å(-1)≤q≤ 1.0 Å(-1), Dp is, then, measured over interion distances from 40 Å to ≈6 Å. We find the measured diffusional transport rates increase with increasing distance between scatterers over the entire range covered and interpret this behavior to be caused by dynamic coupling among the ions. Within the model of Fickian diffusion, at the longer interionic distances Dp is greater than the Nernst-Hartley value for an infinitely dilute solution. For these nm-distance diffusional transport rates to conform with the lower, macroscopically measured diffusion coefficients, we propose that local, coordinated counter motion of at least pairs of ions is part of the transport process.

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

    NASA Astrophysics Data System (ADS)

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

    2016-04-01

    The adsorption, diffusion, and dissociation of pyridine, C5H5N, 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 C2-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. Relationship between two different functions derived from diffusion-based decompression theory.

    PubMed

    Ashida, H; Ikeda, T; Tikuisis, P; Nishi, R Y

    2005-01-01

    Hempleman's diffusion-based decompression theory yields two different functions; one is expressed by a simple root function and the other by a complex series function. Although both functions predict the same rate of gas uptake for relatively short exposure times, no clear mathematical explanation has been published that describes the relationship between the two functions. We clarified that (1) the root function is the solution of the one-dimensional diffusion equation for a semi-infinite slab, (2) the series function is an applicable solution for a finite slab thickness, (3) the parameter values of the root function can be used to determine the parameter values of the series function, and (4) the predictions of gas kinetics from both functions agree until an adequate amount of diffusing inert gas reaches the boundary at the opposite end of the finite slab. The last point allows the use of the simpler root function for predicting short no-stop decompression limits. Experience dictates that the inert gas accumulation for a 22 min at 100 feet of seawater (fsw) dive is considered safe for no-stop decompression. Although the constraint, Depth square root of Bottom Time = 100 square root of 22, has been applied as an index to determine either the safe depth or bottom time (given the other) for no-stop decompression, it should not be applied more broadly to dives requiring decompression stops.

  4. Development of the new approach to the diffusion-limited reaction rate theory

    SciTech Connect

    Veshchunov, M. S.

    2012-04-15

    The new approach to the diffusion-limited reaction rate theory, recently proposed by the author, is further developed on the base of a similar approach to Brownian coagulation. The traditional diffusion approach to calculation of the reaction rate is critically analyzed. In particular, it is shown that the traditional approach is applicable only in the special case of reactions with a large reaction radius and the mean inter-particle distances, and become inappropriate in calculating the reaction rate in the case of a relatively small reaction radius. In the latter case, most important for chemical reactions, particle collisions occur not in the diffusion regime but mainly in the kinetic regime characterized by homogeneous (random) spatial distribution of particles on the length scale of the mean inter-particle distance. The calculated reaction rate for a small reaction radius in three dimensions formally (and fortuitously) coincides with the expression derived in the traditional approach for reactions with a large reaction radius, but notably deviates at large times from the traditional result in the planar two-dimensional geometry. In application to reactions on discrete lattice sites, new relations for the reaction rate constants are derived for both three-dimensional and two-dimensional lattices.

  5. Benchmarking report for WIGGLE: A one-dimensional transient diffusion theory code

    SciTech Connect

    Pevey, R.E.

    1990-11-01

    WIGGLE is a static/transient one-dimensional diffusion theory calculation written to estimate the axial power profile while safety rods are falling during a scram. The code is used in the LOCA Limits Analysis Package (LLAP), a part of the SRS system for calculating thermal-hydraulic limits. Since WIGGLE was designed to be implemented through LLAP and not as a stand-alone code, it consists entirely of subroutines; the problem data must be passed to it from a driver routine. This project concerned the verification of WIGGLE, which limited it to the determination that WIGGLE is correctly implementing the transient 1D diffusion equation. The approach was to compare the results of the code with three analytic solutions: a static homogeneous calculation of the pre-accident power profile (without end-fittings); a static heterogeneous calculation of the pre-accident power profile (includes end-fittings); and a transient calculation designed to test the time-dependent calculational ability. The results of all three calculations were essentially identical to the analytical solutions, thus giving us confidence that WIGGLE is correctly solving the one-dimensional time-dependent diffusion equation.

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

    NASA Astrophysics Data System (ADS)

    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

  7. Theoretical and experimental physical methods of neutron-capture therapy

    NASA Astrophysics Data System (ADS)

    Borisov, G. I.

    2011-09-01

    This review is based to a substantial degree on our priority developments and research at the IR-8 reactor of the Russian Research Centre Kurchatov Institute. New theoretical and experimental methods of neutron-capture therapy are developed and applied in practice; these are: A general analytical and semi-empiric theory of neutron-capture therapy (NCT) based on classical neutron physics and its main sections (elementary theories of moderation, diffuse, reflection, and absorption of neutrons) rather than on methods of mathematical simulation. The theory is, first of all, intended for practical application by physicists, engineers, biologists, and physicians. This theory can be mastered by anyone with a higher education of almost any kind and minimal experience in operating a personal computer.

  8. Effect of cosmological evolution on Solar System constraints and on the scalarization of neutron stars in massless scalar-tensor theories

    NASA Astrophysics Data System (ADS)

    Anderson, David; Yunes, Nicolás; Barausse, Enrico

    2016-11-01

    Certain scalar-tensor theories of gravity that generalize Jordan-Fierz-Brans-Dicke theory are known to predict nontrivial phenomenology for neutron stars. In these theories, first proposed by Damour and Esposito-Farèse, the scalar field has a standard kinetic term and couples conformally to the matter fields. The weak equivalence principle is therefore satisfied, but scalar effects may arise in strong-field regimes, e.g., allowing for violations of the strong equivalence principle in neutron stars ("spontaneous scalarization") or in sufficiently tight binary neutron-star systems ("dynamical/induced scalarization"). The original scalar-tensor theory proposed by Damour and Esposito-Farèse is in tension with Solar System constraints (for couplings that lead to scalarization), if one accounts for cosmological evolution of the scalar field and no mass term is included in the action. We extend here the conformal coupling of that theory, in order to ascertain if, in this way, Solar System tests can be passed, while retaining a nontrivial phenomenology for neutron stars. We find that, even with this generalized conformal coupling, it is impossible to construct a theory that passes both big bang nucleosynthesis and Solar System constraints, while simultaneously allowing for scalarization in isolated/binary neutron stars.

  9. Diffuse-interface theory for structure formation and release behavior in controlled drug release systems.

    PubMed

    Saylor, David M; Kim, Chang-Soo; Patwardhan, Dinesh V; Warren, James A

    2007-11-01

    A common method of controlling drug release has been to incorporate the drug into a polymer matrix, thereby creating a diffusion barrier that slows the rate of drug release. It has been demonstrated that the internal microstructure of these drug-polymer composites can significantly impact the drug release rate. However, the effect of processing conditions during manufacture on the composite structure and the subsequent effects on release behavior are not well understood. We have developed a diffuse-interface theory for microstructure evolution that is based on interactions between drug, polymer and solvent species, all of which may be present in either crystalline or amorphous states. Because the theory can be applied to almost any specific combination of material species and over a wide range of environmental conditions, it can be used to elucidate and quantify the relationships between processing, microstructure and release response in controlled drug release systems. Calculations based on the theory have now demonstrated that, for a characteristic delivery system, variations in microstructure arising due to changes in either drug loading or processing time, i.e. evaporation rate, could have a significant impact on both the bulk release kinetics and the uniformity of release across the system. In fact, we observed that changes in process time alone can induce differences in bulk release of almost a factor of two and typical non-uniformities of +/-30% during the initial periods of release. Because these substantial variations may have deleterious clinical ramifications, it is critical that both the system microstructure and the control of that microstructure are considered to ensure the device will be both safe and effective in clinical use.

  10. Triton binding energy and neutron-deuteron scattering up to next-to-leading order in chiral effective field theory

    NASA Astrophysics Data System (ADS)

    Song, Young-Ho; Lazauskas, Rimantas; van Kolck, U.

    2017-08-01

    Determination of the proper power-counting scheme is an important issue for the systematic application of Chiral Effective Field Theory in nuclear physics. We analyze the cutoff dependence of three-nucleon observables (the neutron-deuteron scattering lengths and the triton binding energy) at the leading and next-to-leading orders of a power counting that ensures order-by-order renormalization in the two-nucleon system. Our results confirm that, as usually assumed in the literature, three-body forces are not needed for renormalization of the three-nucleon system up to next-to-leading order.

  11. Dynamical ejecta from precessing neutron star-black hole mergers with a hot, nuclear-theory based equation of state

    NASA Astrophysics Data System (ADS)

    Foucart, F.; Desai, D.; Brege, W.; Duez, M. D.; Kasen, D.; Hemberger, D. A.; Kidder, L. E.; Pfeiffer, H. P.; Scheel, M. A.

    2017-02-01

    Neutron star-black hole binaries are among the strongest sources of gravitational waves detectable by current observatories. They can also power bright electromagnetic signals (gamma-ray bursts, kilonovae), and may be a significant source of production of r-process nuclei. A misalignment of the black hole spin with respect to the orbital angular momentum leads to precession of that spin and of the orbital plane, and has a significant effect on the properties of the post-merger remnant and of the material ejected by the merger. We present a first set of simulations of precessing neutron star-black hole mergers using a hot, composition dependent, nuclear-theory based equation of state (DD2). We show that the mass of the remnant and of the dynamical ejecta are broadly consistent with the result of simulations using simpler equations of state, while differences arise when considering the dynamics of the merger and the velocity of the ejecta. We show that the latter can easily be understood from assumptions about the composition of low-density, cold material in the different equations of state, and propose an updated estimate for the ejecta velocity which takes those effects into account. We also present an updated mesh-refinement algorithm which allows us to improve the numerical resolution used to evolve neutron star-black hole mergers.

  12. Mixed variational potentials and inherent symmetries of the Cahn–Hilliard theory of diffusive phase separation

    PubMed Central

    Miehe, C.; Hildebrand, F. E.; Böger, L.

    2014-01-01

    This work shows that the Cahn–Hilliard theory of diffusive phase separation is related to an intrinsic mixed variational principle that determines the rate of concentration and the chemical potential. The principle characterizes a canonically compact model structure, where the two balances involved for the species content and microforce appear as the Euler equations of a variational statement. The existence of the variational principle underlines an inherent symmetry in the two-field representation of the Cahn–Hilliard theory. This can be exploited in the numerical implementation by the construction of time- and space-discrete incremental potentials, which fully determine the update problems of typical time-stepping procedures. The mixed variational principles provide the most fundamental approach to the finite-element solution of the Cahn–Hilliard equation based on low-order basis functions, leading to monolithic symmetric algebraic systems of iterative update procedures based on a linearization of the nonlinear problem. They induce in a natural format the choice of symmetric solvers for Newton-type iterative updates, providing a speed-up and reduction of data storage when compared with non-symmetric implementations. In this sense, the potentials developed are believed to be fundamental ingredients to a deeper understanding of the Cahn–Hilliard theory. PMID:24711722

  13. Bursting neutron stars: Spectral formation theory and its application to mass and radius determination

    NASA Astrophysics Data System (ADS)

    Shaposhnikov, Nickolai

    2004-09-01

    The processes of spectral formation in the atmosphere of neutron star during Type I X-ray burst is considered in detail. Separate treatment is presented for expansion and decay stages. Special effort is made to develop self- consistent models, applicable for data analysis. All crucial physical factors are accounted for including Comptonization, free-free absorption and emission. Newton gravity is assumed. Analytical expressions are provided for color temperature hardening/softening factors. Spectral shapes are presented as functions of input parameters, i.e. neutron star mass and radius, chemical conmposition of an atmosphere and source distance. Models are applied to observational data in order to constrain neutron star mass-radius relation. X-ray burst data for bursters 4U 1728 34, 4U 1820 30, Cygnus X-2, EXO 0748 676 and GS 1826 24 collected by Rossi X-ray Timing Explorer is used.

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

    NASA Astrophysics Data System (ADS)

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

    2014-03-01

    Improved basis sets for the study of polymer dynamics by means of the diffusion theory, and tests on a melt of cis-1,4-polyisoprene decamers, and a toluene solution of a 71-mer syndiotactic trans-1,2-polypentadiene were presented recently [R. Gaspari and A. Rapallo, J. Chem. Phys. 128, 244109 (2008)]. The proposed hybrid basis approach (HBA) combined two techniques, the long time sorting procedure and the maximum correlation approximation. The HBA takes advantage of the strength of these two techniques, and its basis sets proved to be very effective and computationally convenient in describing both local and global dynamics in cases of flexible synthetic polymers where the repeating unit is a unique type of monomer. The question then arises if the same efficacy continues when the HBA is applied to polymers of different monomers, variable local stiffness along the chain and with longer persistence length, which have different local and global dynamical properties against the above-mentioned systems. Important examples of this kind of molecular chains are the proteins, so that a fragment of the protein transthyretin is chosen as the system of the present study. This peptide corresponds to a sequence that is structured in β-sheets of the protein and is located on the surface of the channel with thyroxin. The protein transthyretin forms amyloid fibrils in vivo, whereas the peptide fragment has been shown [C. P. Jaroniec, C. E. MacPhee, N. S. Astrof, C. M. Dobson, and R. G. Griffin, Proc. Natl. Acad. Sci. U.S.A. 99, 16748 (2002)] to form amyloid fibrils in vitro in extended β-sheet conformations. For these reasons the latter is given considerable attention in the literature and studied also as an isolated fragment in water solution where both experimental and theoretical efforts have indicated the propensity of the system to form β turns or α helices, but is otherwise predominantly unstructured. Differing from previous computational studies that employed implicit

  15. Coarse analysis of multiscale systems: Diffuser flows, charged particle motion, and connections to averaging theory

    NASA Astrophysics Data System (ADS)

    Fung, Jimmy

    We describe a technique for the efficient computation of the dominant-scale dynamics of a fluid system when only a high-fidelity simulation is available. Such a technique is desirable when governing equations for the dominant scales are unavailable, when model reduction is impractical, or when the original high-fidelity computation is expensive. We adopt the coarse analysis framework proposed by I. G. Kevrekidis (Comm. Math. Sci. 2003), where a computational superstructure is designed to use short-time, high-fidelity simulations to extract the dominant features for a multiscale system. We apply this technique to compute the dominant features of the compressible flow through a planar diffuser. We apply the proper orthogonal decomposition to classify the dominant and subdominant scales of diffuser flows. We derive a coarse projective Adams-Bashforth time integration routine and compute averaged diffuser flows. The results include accurate tracking of the dominant-scale dynamics for a range of parameter values for the computational superstructure. These results demonstrate that coarse analysis methods are useful for solving fluid flow problems of a multiscale nature. In order to elucidate the behavior of coarse analysis techniques, we make comparisons to averaging theory. To this end, we derive governing equations for the average motion of charged particles in a magnetic field in a number of different settings. First, we apply a novel procedure, inspired by WKB theory and Whitham averaging, to average the variational principle. The resulting equations are equivalent to the guiding center equations for charged particle motion; this marks an instance where averaging and variational principles commute. Secondly, we apply Lagrangian averaging techniques, previously applied in fluid mechanics, to derive averaged equations. Making comparisons to the WKB/Whitham derivation allows for the necessary closure of the Lagrangian averaging formulation. We also discuss the

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

    SciTech Connect

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

    2014-03-14

    Improved basis sets for the study of polymer dynamics by means of the diffusion theory, and tests on a melt of cis-1,4-polyisoprene decamers, and a toluene solution of a 71-mer syndiotactic trans-1,2-polypentadiene were presented recently [R. Gaspari and A. Rapallo, J. Chem. Phys. 128, 244109 (2008)]. The proposed hybrid basis approach (HBA) combined two techniques, the long time sorting procedure and the maximum correlation approximation. The HBA takes advantage of the strength of these two techniques, and its basis sets proved to be very effective and computationally convenient in describing both local and global dynamics in cases of flexible synthetic polymers where the repeating unit is a unique type of monomer. The question then arises if the same efficacy continues when the HBA is applied to polymers of different monomers, variable local stiffness along the chain and with longer persistence length, which have different local and global dynamical properties against the above-mentioned systems. Important examples of this kind of molecular chains are the proteins, so that a fragment of the protein transthyretin is chosen as the system of the present study. This peptide corresponds to a sequence that is structured in β-sheets of the protein and is located on the surface of the channel with thyroxin. The protein transthyretin forms amyloid fibrils in vivo, whereas the peptide fragment has been shown [C. P. Jaroniec, C. E. MacPhee, N. S. Astrof, C. M. Dobson, and R. G. Griffin, Proc. Natl. Acad. Sci. U.S.A. 99, 16748 (2002)] to form amyloid fibrils in vitro in extended β-sheet conformations. For these reasons the latter is given considerable attention in the literature and studied also as an isolated fragment in water solution where both experimental and theoretical efforts have indicated the propensity of the system to form β turns or α helices, but is otherwise predominantly unstructured. Differing from previous computational studies that employed implicit

  17. Generic van der Waals equation of state, modified free volume theory of diffusion, and viscosity of simple liquids.

    PubMed

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

    2005-03-31

    The shear viscosity formula derived by the density fluctuation theory in previous papers is computed for argon, krypton, and methane by using the self-diffusion coefficients derived in the modified free volume theory with the help of the generic van der Waals equation of state. In the temperature regime near or above the critical temperature, the density dependence of the shear viscosity can be accounted for by ab initio calculations with the self-diffusion coefficients provided by the modified free volume theory if the minimum (critical) free volume is set equal to the molecular volume and the volume overlap parameter (alpha) is taken about unity in the expression for the self-diffusion coefficient. In the subcritical temperature regime, if the density fluctuation range parameter is chosen appropriately at a temperature, then the resulting expression for the shear viscosity can well account for its density and temperature dependence over the ranges of density and temperature experimentally studied. In the sense that once the density fluctuation range is fixed at a temperature, the theory can account for the experimental data at other subcritical temperatures on the basis of the intermolecular force only; the theory is predictive even in the subcritical regime of temperature. Theory is successfully tested in comparison with experimental data for self-diffusion coefficients and shear viscosity for argon, krypton, and methane.

  18. Fractal Theory and Field Cover Experiments: Implications for the Fractal Characteristics and Radon Diffusion Behavior of Soils and Rocks.

    PubMed

    Tan, Wanyu; Li, Yongmei; Tan, Kaixuan; Duan, Xianzhe; Liu, Dong; Liu, Zehua

    2016-12-01

    Radon diffusion and transport through different media is a complex process affected by many factors. In this study, the fractal theories and field covering experiments were used to study the fractal characteristics of particle size distribution (PSD) of six kinds of geotechnical materials (e.g., waste rock, sand, laterite, kaolin, mixture of sand and laterite, and mixture of waste rock and laterite) and their effects on radon diffusion. In addition, the radon diffusion coefficient and diffusion length were calculated. Moreover, new formulas for estimating diffusion coefficient and diffusion length functional of fractal dimension d of PSD were proposed. These results demonstrate the following points: (1) the fractal dimension d of the PSD can be used to characterize the property of soils and rocks in the studies of radon diffusion behavior; (2) the diffusion coefficient and diffusion length decrease with increasing fractal dimension of PSD; and (3) the effectiveness of final covers in reducing radon exhalation of uranium tailings impoundments can be evaluated on the basis of the fractal dimension of PSD of materials.

  19. Factors influencing pharmacists’ adoption of prescribing: qualitative application of the diffusion of innovations theory

    PubMed Central

    2013-01-01

    Background 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. Methods 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. Results 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. Conclusions Diffusion of Innovations theory was helpful in understanding the multifaceted nature of pharmacists’ adoption of prescribing. The characteristics

  20. Enhanced anisotropic ionic diffusion in layered electrolyte structures from density functional theory

    NASA Astrophysics Data System (ADS)

    Hirschfeld, J. A.; Lustfeld, H.

    2014-01-01

    Electrolytes with high ionic diffusivity at temperatures distinctively lower than the presently used ones are the prerequisite for the success of, e.g., solid oxide fuel cells. We have found a promising structure having an asymmetric but superior ionic mobility in the direction of the oxygen-ion current. Using a layering of zirconium and yttrium in the fluorite structure of zirconia, a high vacancy concentration and a low migration barrier in two dimensions are obtained, while the mobility in the third direction is basically sacrificed. According to our density functional theory calculations an electrolyte made of this structure could operate at a temperature reduced by ≈200∘C. Thus a window to a different class of electrolytes has been flung open. In our structure the price paid is a more complicated manufacturing method.

  1. Multifractality and quantum diffusion from self-consistent theory of localization

    SciTech Connect

    Suslov, I. M.

    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.

  2. Numerical methods for one-dimensional reaction-diffusion equations arising in combustion theory

    NASA Technical Reports Server (NTRS)

    Ramos, J. I.

    1987-01-01

    A review of numerical methods for one-dimensional reaction-diffusion equations arising in combustion theory is presented. The methods reviewed include explicit, implicit, quasi-linearization, time linearization, operator-splitting, random walk and finite-element techniques and methods of lines. Adaptive and nonadaptive procedures are also reviewed. These techniques are applied first to solve two model problems which have exact traveling wave solutions with which the numerical results can be compared. This comparison is performed in terms of both the wave profile and computed wave speed. It is shown that the computed wave speed is not a good indicator of the accuracy of a particular method. A fourth-order time-linearized, Hermitian compact operator technique is found to be the most accurate method for a variety of time and space sizes.

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

    SciTech Connect

    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.

  4. Vibrations et relaxations dans les molécules biologiques. Apports de la diffusion incohérente inélastique de neutrons

    NASA Astrophysics Data System (ADS)

    Zanotti, J.-M.

    2005-11-01

    Le présent document ne se veut pas un article de revue mais plutôt un élément d'initiation à une technique encore marginale en Biologie. Le lecteur est supposé être un non spécialiste de la diffusion de neutrons poursuivant une thématique à connotation biologique ou biophysique mettant en jeu des phénomènes dynamiques. En raison de la forte section de diffusion incohérente de l'atome d'hydrogène et de l'abondance de cet élément dans les protéines, la diffusion incohérente inélastique de neutrons est une technique irremplaçable pour sonder la dynamique interne des macromolécules biologiques. Après un rappel succinct des éléments théoriques de base, nous décrivons le fonctionnement de différents types de spectromètres inélastiques par temps de vol sur source continue ou pulsée et discutons leurs mérites respectifs. Les deux alternatives utilisées pour décrire la dynamique des protéines sont abordées: (i)l'une en termes de physique statistique, issue de la physique des verres, (ii) la seconde est une interprétation mécanistique. Nous montrons dans ce cas, comment mettre à profit les complémentarités de domaines en vecteur de diffusion et de résolution en énergie de différents spectromètres inélastiques de neutrons (temps de vol, backscattering et spin-écho) pour accéder, à l'aide d'un modèle physique simple, à la dynamique des protéines sur une échelle de temps allant d'une fraction de picoseconde à quelques nanosecondes.

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

    PubMed

    Dhont, J K G; Briels, W 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 includes a small temperature gradient. There are three forces that constitute the total thermophoretic force on a charged colloidal sphere due to the presence of its double layer: i) the force F W that results from the temperature dependence of the internal electrostatic energy W of the double layer, ii) the electric force Fel with which the temperature-induced non-spherically symmetric double-layer potential acts on the surface charges of the colloidal sphere and iii) the solvent-friction force Fsol on the surface of the colloidal sphere due to the solvent flow that is induced in the double layer because of its asymmetry. The force F W will be shown to reproduce predictions based on irreversible-thermodynamics considerations. The other two forces Fel and Fsol depend on the details of the temperature-gradient-induced asymmetry of the double-layer structure which cannot be included in an irreversible-thermodynamics treatment. Explicit expressions for the thermal diffusion coefficient are derived for arbitrary double-layer thickness, which complement the irreversible-thermodynamics result through the inclusion of the thermophoretic velocity resulting from the electric- and solvent-friction force.

  6. Diffusion of Innovations Theory Applied to Global Tobacco Control Treaty Ratification

    PubMed Central

    Valente, Thomas W.; Dyal, Stephanie R.; Chu, Kar-Hai; Wipfli, Heather; Fujimoto, Kayo

    2015-01-01

    This study applies diffusion of innovations theory to understand network influences on country ratification of an international health treaty, the Framework Convention for Tobacco Control (FCTC). From 2003 to 2014 approximately 90% of United Nations member countries ratified the FCTC. We hypothesized that communication between tobacco control advocates on GLOBALink, a 7,000-member online communication forum in existence from 1992 to 2012, would be associated with the timing of treaty ratification. We further hypothesized dynamic network influences such that external influence decreased over time, internal influence increased over time, and the role of opinion leader countries varied over time. In addition we develop two concepts: Susceptibility and influence that uncover the micro-level dynamics of network influence. Statistical analyses lend support to the influence of co-subscriptions on GLOBALink providing a conduit for inter-country influences on treaty ratification and some support for the dynamic hypotheses. Analyses of susceptibility and infection indicated particularly influential countries. These results have implications for the study of policy diffusion as well as dynamic models of behavior change. PMID:26460508

  7. Diffuse phase transition in ferroelectrics with mesoscopic heterogeneity: Mean-field theory

    SciTech Connect

    Li, S.; Eastman, J.A.; Newnham, R.E.; Cross, L.E.

    1997-05-01

    The diffuse phase transition in ferroelectrics with mesoscopic heterogeneity has been discussed within the context of a superparaelectric model by using the Ginzburg-Landau formalism. In the Curie region ferroelectrics with mesoscopic heterogeneity are treated as {open_quotes}superparaelectrics{close_quotes} consisting of a mass of polar clusters, each of which has Ising character. Based on the mean-field theory, the influence of the finite-size effects of polar clusters on their structural instability has been discussed by considering a coherent lattice coupling between two structurally different regions. In particular, we have analytically derived the explicit solutions of the distribution of local polarizations. In turn, the processes of polar nanophase precipitation and coarsening have been also discussed in conjunction with the local chemical or structural inhomogeneity. Moreover, we have also analyzed the relationship between the local polarization distribution and the static dielectric susceptibility in ferroelectrics with the nanometric scale heterogeneity. The width of the Curie region is dependent upon the distribution of the sum of localized correlation length, which reflects the size distribution of heterogeneity. The presented analysis reveals that the diffuse phase transition is closely associated with the existence of nanometric polar clusters and their physical size distribution. Intriguingly, our theoretical results bear a very close resemblance to most experimental observations. {copyright} {ital 1997} {ital The American Physical Society}

  8. Diffusion of a Rouse chain in porous media: A mode-coupling-theory study

    NASA Astrophysics Data System (ADS)

    Ding, Huai; Jiang, Huijun; Zhao, Nanrong; Hou, Zhonghuai

    2017-01-01

    We use a kinetic mode-coupling theory (MCT) combining with generalized Langevin equation (GLE) to study the diffusion and conformational dynamics of a bead-spring Rouse chain (RC) dissolved in porous media. The media contains fluid particles and immobile matrix ones wherein the latter leads to the lack of translational invariance. The friction kernel ζ (t ) used in the GLE can be obtained directly by adopting a simple density-functional approach in which the density correlators calculated by MCT equations of porous media serve as inputs. Due to cage effects generated by surrounding particles, ζ (t ) shows a very long tail memory in the high volume fraction of fluid and matrix. It is found that the long-time center-of-mass diffusion constant DCM of the RC decreases with the increment of volume fraction, influencing more strongly by the matrix particles than by the fluid ones. The auto-correlation function (ACF) of the end-to-end distance fluctuation can also be calculated theoretically based on GLE. Of particular interest is that the power-law region of ACF has a nearly fixed length in logarithmic scale when it shifts to longer time range, with increasing the volume fraction of media particles. Moreover, the effect of lack of translational invariance has been investigated by comparing the results between fluid-matrix and pure fluid cases under identical total volume fraction.

  9. Diffusion of innovations theory applied to global tobacco control treaty ratification.

    PubMed

    Valente, Thomas W; Dyal, Stephanie R; Chu, Kar-Hai; Wipfli, Heather; Fujimoto, Kayo

    2015-11-01

    This study applies diffusion of innovations theory to understand network influences on country ratification of an international health treaty, the Framework Convention for Tobacco Control (FCTC). From 2003 to 2014 approximately 90% of United Nations member countries ratified the FCTC. We hypothesized that communication between tobacco control advocates on GLOBALink, a 7000-member online communication forum in existence from 1992 to 2012, would be associated with the timing of treaty ratification. We further hypothesized dynamic network influences such that external influence decreased over time, internal influence increased over time, and the role of opinion leader countries varied over time. In addition we develop two concepts: Susceptibility and influence that uncover the micro-level dynamics of network influence. Statistical analyses lend support to the influence of co-subscriptions on GLOBALink providing a conduit for inter-country influences on treaty ratification and some support for the dynamic hypotheses. Analyses of susceptibility and infection indicated particularly influential countries. These results have implications for the study of policy diffusion as well as dynamic models of behavior change.

  10. A review on the relativistic effective field theory with parameterized couplings for nuclear matter and neutron stars

    NASA Astrophysics Data System (ADS)

    Vasconcellos, C. A. Zen

    2015-12-01

    Nuclear science has developed many excellent theoretical models for many-body systems in the domain of the baryon-meson strong interaction for the nucleus and nuclear matter at low, medium and high densities. However, a full microscopic understanding of nuclear systems in the extreme density domain of compact stars is still lacking. The aim of this contribution is to shed some light on open questions facing the nuclear many-body problem at the very high density domain. Here we focus our attention on the conceptual issue of naturalness and its role in shaping the baryon-meson phase space dynamics in the description of the equation of state (EoS) of nuclear matter and neutrons stars. In particular, in order to stimulate possible new directions of research, we discuss relevant aspects of a recently developed relativistic effective theory for nuclear matter within Quantum Hadrodynamics (QHD) with genuine many-body forces and derivative natural parametric couplings. Among other topics we discuss in this work the connection of this theory with other known effective QHD models of the literature and its potentiality in describing a new physics for dense matter. The model with parameterized couplings exhausts the whole fundamental baryon octet (n, p, Σ-, Σ0, Σ+, Λ, Ξ-, Ξ0) and simulates n-order corrections to the minimal Yukawa baryon couplings by considering nonlinear self-couplings of meson fields and meson-meson interaction terms coupled to the baryon fields involving scalar-isoscalar (σ, σ∗), vector-isoscalar (ω, ɸ), vector-isovector (ϱ) and scalar-isovector (δ) virtual sectors. Following recent experimental results, we consider in our calculations the extreme case where the Σ- experiences such a strong repulsion that its influence in the nuclear structure of a neutron star is excluded at all. A few examples of calculations of properties of neutron stars are shown and prospects for the future are discussed.

  11. A shielding application of perturbation theory to determine changes in neutron and gamma doses due to changes in shield layers

    NASA Technical Reports Server (NTRS)

    Fieno, D.

    1972-01-01

    The perturbation theory for fixed sources was applied to radiation shielding problems to determine changes in neutron and gamma ray doses due to changes in various shield layers. For a given source and detector position the perturbation method enables dose derivatives due to all layer changes to be determined from one forward and one inhomogeneous adjoint calculation. The direct approach requires two forward calculations for the derivative due to a single layer change. Hence, the perturbation method for obtaining dose derivatives permits an appreciable savings in computation for a multilayered shield. For an illustrative problem, a comparison was made of the fractional change in the dose per unit change in the thickness of each shield layer as calculated by perturbation theory and by successive direct calculations; excellent agreement was obtained between the two methods.

  12. Shielding application of perturbation theory to determine changes in neutron and gamma doses due to changes in shield layers

    NASA Technical Reports Server (NTRS)

    Fieno, D.

    1972-01-01

    Perturbation theory formulas were derived and applied to determine changes in neutron and gamma-ray doses due to changes in various radiation shield layers for fixed sources. For a given source and detector position, the perturbation method enables dose derivatives with respect to density, or equivalently thickness, for every layer to be determined from one forward and one inhomogeneous adjoint calculation. A direct determination without the perturbation approach would require two forward calculations to evaluate the dose derivative due to a change in a single layer. Hence, the perturbation method for obtaining dose derivatives requires fewer computations for design studies of multilayer shields. For an illustrative problem, a comparison was made of the fractional change in the dose per unit change in the thickness of each shield layer in a two-layer spherical configuration as calculated by perturbation theory and by successive direct calculations; excellent agreement was obtained between the two methods.

  13. Neutron measurements

    SciTech Connect

    McCall, R.C.

    1981-01-01

    Methods of neutron detection and measurement are discussed. Topics include sources of neutrons, neutrons in medicine, interactions of neutrons with matter, neutron shielding, neutron measurement units, measurement methods, and neutron spectroscopy. (ACR)

  14. Theory of simple biochemical "shape recognition" via diffusion from activator coated nanoshapes.

    PubMed

    Daniels, D R

    2008-09-28

    Inspired by recent experiments, we model the shape sensitivity, via a typical threshold initiation response, of an underlying complex biochemical reaction network to activator coated nanoshapes. Our theory re-emphasizes that shape effects can be vitally important for the onset of functional behavior in nanopatches and nanoparticles. For certain critical or particular shapes, activator coated nanoshapes do not evoke a threshold response in a complex biochemical network setting, while for different critical or specific shapes, the threshold response is rapidly achieved. The model thus provides a general theoretical understanding for how activator coated nanoshapes can enable a chemical system to perform simple "shape recognition," with an associated "all or nothing" response. The novel and interesting cases of the chemical response due to a nanoshape that shrinks with time is additionally considered, as well as activator coated nanospheres. Possible important applications of this work include the initiation of blood clotting by nanoshapes, nanoshape effects in nanocatalysis, physiological toxicity to nanoparticles, as well as nanoshapes in nanomedicine, drug delivery, and T cell immunological response. The aim of the theory presented here is that it inspires further experimentation on simple biochemical shape recognition via diffusion from activator coated nanoshapes.

  15. Theory of simple biochemical ``shape recognition'' via diffusion from activator coated nanoshapes

    NASA Astrophysics Data System (ADS)

    Daniels, D. R.

    2008-09-01

    Inspired by recent experiments, we model the shape sensitivity, via a typical threshold initiation response, of an underlying complex biochemical reaction network to activator coated nanoshapes. Our theory re-emphasizes that shape effects can be vitally important for the onset of functional behavior in nanopatches and nanoparticles. For certain critical or particular shapes, activator coated nanoshapes do not evoke a threshold response in a complex biochemical network setting, while for different critical or specific shapes, the threshold response is rapidly achieved. The model thus provides a general theoretical understanding for how activator coated nanoshapes can enable a chemical system to perform simple "shape recognition," with an associated "all or nothing" response. The novel and interesting cases of the chemical response due to a nanoshape that shrinks with time is additionally considered, as well as activator coated nanospheres. Possible important applications of this work include the initiation of blood clotting by nanoshapes, nanoshape effects in nanocatalysis, physiological toxicity to nanoparticles, as well as nanoshapes in nanomedicine, drug delivery, and T cell immunological response. The aim of the theory presented here is that it inspires further experimentation on simple biochemical shape recognition via diffusion from activator coated nanoshapes.

  16. A Nucleation Theory for Gas-Supersaturated Liquids that Accounts for Gas Diffusion

    NASA Astrophysics Data System (ADS)

    Brereton, G. J.; Liu, X.

    2001-11-01

    Classical nucleation theory relates the rate at which embryo bubbles are formed to the reversible work required to grow a bubble of critical radius rc from random molecular activity, in the form: J ∝ exp-4πσ r_c^2/(3kT). By setting J to a constant, this rate equation can be inverted to determine the conditions for rc under which nucleation takes place. In the case of liquids supersaturated with dissimilar gases, classical nucleation theory indicates almost no dependence on the species of dissolved gas whereas experiments indicate order-of-magnitude changes in conditions for nucleation. By modifying the nucleation rate equation to relate the formation of embryo bubbles of critical size to sufficiently energetic molecular activity for: i) carrying out the reversible work 4πσ r_c^2/3; and ii) overcoming diffusive effects, which act to redissolve sub-critical-size bubbles; in the form: J∝exp(-W_rev-Q_diff) /(kT) ; agreement with experiments is recovered.

  17. Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory.

    PubMed

    Mucsi, Zoltán; Chass, Gregory A; Ábrányi-Balogh, Péter; Jójárt, Balázs; Fang, De-Cai; Ramirez-Cuesta, Annibal J; Viskolcz, Béla; Csizmadia, Imre G

    2013-12-21

    Penicillin, travels through bodily fluids, targeting and acylatively inactivating enzymes responsible for cell-wall synthesis in gram-positive bacteria. Somehow, it avoids metabolic degradation remaining inactive en route. To resolve this ability to switch from a non-active, to a highly reactive form, we investigated the dynamic structure-activity relationship of penicillin by inelastic neutron spectroscopy, reaction kinetics, NMR and multi-scale theoretical modelling (QM/MM and post-HF ab initio). Results show that by a self-activating physiological pH-dependent two-step proton-mediated process, penicillin changes geometry to activate its irreversibly reactive acylation, facilitated by systemic intramolecular energy management and cooperative vibrations. This dynamic mechanism is confirmed by the first ever reported characterisation of an antibiotic by neutrons, achieved on the TOSCA instrument (ISIS facility, RAL, UK).

  18. Introduction to theory and analysis of resolved (and unresolved) neutron resonances via SAMMY

    SciTech Connect

    Larson, N.M.

    1998-07-01

    Neutron cross-section data are important for two distinct purposes: first, they provide insight into the nature of matter, thus assisting in the understanding of fundamental physics; second, they are needed for practical applications (e.g., for calculating when and how a reactor will become critical, or how much shielding is needed for storage of nuclear materials, and for medical applications). Neutron cross section data in the resolved-resonance region are generally obtained by time-of-flight experiments, which must be carefully analyzed if they are to be properly understood and utilized. In this paper, important features of the analysis process are discussed, with emphasis on the particular technique used in the analysis code SAMMY. Other features of the code are also described; these include such topics as calculation of group cross sections (including covariance matrices), generation and fitting of integral quantities, and extensions into the unresolved-resonance region and higher-energy regions.

  19. Introduction to the Theory and Analysis of Resolved (and Unresolved) Neutron Resonances via SAMMY

    SciTech Connect

    Larson, N.

    2000-03-13

    Neutron cross-section data are important for two purposes: First, they provide insight into the nature of matter, increasing our understanding of fundamental physics. Second, they are needed for practical applications (e.g., for calculating when and how a reactor will become critical, or how much shielding is needed for storage of nuclear materials, or for medical applications). Neutron cross section data in the resolved-resonance region are generally obtained by time-of-flight experiments, which must be carefully analyzed if they are to be properly understood and utilized. In this report, important features of the analysis process are discussed, with emphasis on the particular techniques used in the analysis code SAMMY. Other features of the code are also described; these include such topics as calculation of group cross sections (including covariance matrices), generation and fitting of integral quantities, and extensions into the unresolved-resonance region and higher-energy regions.

  20. Introduction to the theory and analysis of resolved (and unresolved) neutron resonances via SAMMY

    SciTech Connect

    Larson, N.M.

    1998-02-01

    Neutron cross-section data are important for two distinct purposes: First, they provide insight into the nature of matter, thus assisting in the understanding of fundamental physics. Second, they are needed for practical applications (e.g., for calculating when and how a reactor will become critical, or how much shielding is needed for storage of nuclear materials, and for medical applications). Neutron cross section data in the resolved-resonance region are generally obtained by time-of-flight experiments, which must be carefully analyzed if they are to be properly understood and utilized. In this paper, important features of the analysis process are discussed, with emphasis on the particular techniques used in the analysis code SAMMY. Other features of the code are also described; these include such topics as calculation of group cross sections (including covariance matrices), generation and fitting of integral quantities, and extensions into the unresolved-resonance region and higher energy regions.

  1. Auxiliary-field quantum Monte Carlo simulations of neutron matter in chiral effective field theory.

    PubMed

    Wlazłowski, G; Holt, J W; Moroz, S; Bulgac, A; Roche, K J

    2014-10-31

    We present variational Monte Carlo calculations of the neutron matter equation of state using chiral nuclear forces. The ground-state wave function of neutron matter, containing nonperturbative many-body correlations, is obtained from auxiliary-field quantum Monte Carlo simulations of up to about 340 neutrons interacting on a 10(3) discretized lattice. The evolution Hamiltonian is chosen to be attractive and spin independent in order to avoid the fermion sign problem and is constructed to best reproduce broad features of the chiral nuclear force. This is facilitated by choosing a lattice spacing of 1.5 fm, corresponding to a momentum-space cutoff of Λ=414  MeV/c, a resolution scale at which strongly repulsive features of nuclear two-body forces are suppressed. Differences between the evolution potential and the full chiral nuclear interaction (Entem and Machleidt Λ=414  MeV [L. Coraggio et al., Phys. Rev. C 87, 014322 (2013).

  2. Rethinking Diffusion Theory in an Applied Context: Role of Environmental Values in Adoption of Home Energy Conservation

    ERIC Educational Resources Information Center

    Priest, Susanna Hornig; Greenhalgh, Ted; Neill, Helen R.; Young, Gabriel Reuben

    2015-01-01

    Diffusion theory, developed and popularized within communication research by Everett Rogers, is a venerable approach with much to recommend it as a theoretical foundation for applied communication research. In developing an applied project for a home energy conservation (energy efficiency retrofit) program in the state of Nevada, we utilized key…

  3. Adding Innovation Diffusion Theory to the Technology Acceptance Model: Supporting Employees' Intentions to Use E-Learning Systems

    ERIC Educational Resources Information Center

    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…

  4. Reliability and Validity Study of the Mobile Learning Adoption Scale Developed Based on the Diffusion of Innovations Theory

    ERIC Educational Resources Information Center

    Celik, Ismail; Sahin, Ismail; Aydin, Mustafa

    2014-01-01

    In this study, a mobile learning adoption scale (MLAS) was developed on the basis of Rogers' (2003) Diffusion of Innovations Theory. The scale that was developed consists of four sections. These sections are as follows: Stages in the innovation-decision process, Types of m-learning decision, Innovativeness level and attributes of m-learning.…

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

    ERIC Educational Resources Information Center

    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…

  6. Reliability and Validity Study of the Mobile Learning Adoption Scale Developed Based on the Diffusion of Innovations Theory

    ERIC Educational Resources Information Center

    Celik, Ismail; Sahin, Ismail; Aydin, Mustafa

    2014-01-01

    In this study, a mobile learning adoption scale (MLAS) was developed on the basis of Rogers' (2003) Diffusion of Innovations Theory. The scale that was developed consists of four sections. These sections are as follows: Stages in the innovation-decision process, Types of m-learning decision, Innovativeness level and attributes of m-learning. There…

  7. Rethinking Diffusion Theory in an Applied Context: Role of Environmental Values in Adoption of Home Energy Conservation

    ERIC Educational Resources Information Center

    Priest, Susanna Hornig; Greenhalgh, Ted; Neill, Helen R.; Young, Gabriel Reuben

    2015-01-01

    Diffusion theory, developed and popularized within communication research by Everett Rogers, is a venerable approach with much to recommend it as a theoretical foundation for applied communication research. In developing an applied project for a home energy conservation (energy efficiency retrofit) program in the state of Nevada, we utilized key…

  8. Bridging the Research-to-Practice Gap in Autism Intervention: An Application of Diffusion of Innovation Theory

    ERIC Educational Resources Information Center

    Dingfelder, Hilary E.; Mandell, David S.

    2011-01-01

    There is growing evidence that efficacious interventions for autism are rarely adopted or successfully implemented in public mental health and education systems. We propose applying diffusion of innovation theory to further our understanding of why this is the case. We pose a practical set of questions that administrators face as they decide about…

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

    ERIC Educational Resources Information Center

    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…

  10. Bridging the Research-to-Practice Gap in Autism Intervention: An Application of Diffusion of Innovation Theory

    ERIC Educational Resources Information Center

    Dingfelder, Hilary E.; Mandell, David S.

    2011-01-01

    There is growing evidence that efficacious interventions for autism are rarely adopted or successfully implemented in public mental health and education systems. We propose applying diffusion of innovation theory to further our understanding of why this is the case. We pose a practical set of questions that administrators face as they decide about…

  11. Characterization of the Thermalness of a Fissile System with a 2-Group Diffusion Theory Parameter

    DTIC Science & Technology

    1991-12-01

    structured multigroup calculation is done to determine the intragroup fluxes . This is done using appropriate models of neutron slowing down and...dE_(r,E) a FAST GROUP FLUX , (10) 0(r) EdE(r,E) a THERMAL GROUP FLUX , (11) where Eo , E1 , and E2 are the maximum neutron energy, cut off energy between...truly isotropic. The infinite fluxes are constant over space and representative of an equal number of neutrons moving in every direction. Therefore, if we

  12. NEW HYPERON EQUATIONS OF STATE FOR SUPERNOVAE AND NEUTRON STARS IN DENSITY-DEPENDENT HADRON FIELD THEORY

    SciTech Connect

    Banik, Sarmistha; Hempel, Matthias; Bandyopadhyay, Debades

    2014-10-01

    We develop new hyperon equation of state (EoS) tables for core-collapse supernova simulations and neutron stars. These EoS tables are based on a density-dependent relativistic hadron field theory where baryon-baryon interaction is mediated by mesons, using the parameter set DD2 for nucleons. Furthermore, light and heavy nuclei along with interacting nucleons are treated in the nuclear statistical equilibrium model of Hempel and Schaffner-Bielich which includes excluded volume effects. Of all possible hyperons, we consider only the contribution of Λs. We have developed two variants of hyperonic EoS tables: in the npΛφ case the repulsive hyperon-hyperon interaction mediated by the strange φ meson is taken into account, and in the npΛ case it is not. The EoS tables for the two cases encompass a wide range of densities (10{sup –12} to ∼1 fm{sup –3}), temperatures (0.1 to 158.48 MeV), and proton fractions (0.01 to 0.60). The effects of Λ hyperons on thermodynamic quantities such as free energy per baryon, pressure, or entropy per baryon are investigated and found to be significant at higher densities. The cold, β-equilibrated EoS (with the crust included self-consistently) results in a 2.1 M {sub ☉} maximum mass neutron star for the npΛφ case, whereas that for the npΛ case is 1.95 M {sub ☉}. The npΛφ EoS represents the first supernova EoS table involving hyperons that is directly compatible with the recently measured 2 M {sub ☉} neutron stars.

  13. New Hyperon Equations of State for Supernovae and Neutron Stars in Density-dependent Hadron Field Theory

    NASA Astrophysics Data System (ADS)

    Banik, Sarmistha; Hempel, Matthias; Bandyopadhyay, Debades

    2014-10-01

    We develop new hyperon equation of state (EoS) tables for core-collapse supernova simulations and neutron stars. These EoS tables are based on a density-dependent relativistic hadron field theory where baryon-baryon interaction is mediated by mesons, using the parameter set DD2 for nucleons. Furthermore, light and heavy nuclei along with interacting nucleons are treated in the nuclear statistical equilibrium model of Hempel and Schaffner-Bielich which includes excluded volume effects. Of all possible hyperons, we consider only the contribution of Λs. We have developed two variants of hyperonic EoS tables: in the npΛphi case the repulsive hyperon-hyperon interaction mediated by the strange phi meson is taken into account, and in the npΛ case it is not. The EoS tables for the two cases encompass a wide range of densities (10-12 to ~1 fm-3), temperatures (0.1 to 158.48 MeV), and proton fractions (0.01 to 0.60). The effects of Λ hyperons on thermodynamic quantities such as free energy per baryon, pressure, or entropy per baryon are investigated and found to be significant at higher densities. The cold, β-equilibrated EoS (with the crust included self-consistently) results in a 2.1 M ⊙ maximum mass neutron star for the npΛphi case, whereas that for the npΛ case is 1.95 M ⊙. The npΛphi EoS represents the first supernova EoS table involving hyperons that is directly compatible with the recently measured 2 M ⊙ neutron stars.

  14. The study of perpendicular magnetic anisotropy and Boron diffusion in Ta--CoFeB--MgO--CoFeB--Ta magnetic tunnel junction using polarized neutron reflectometry

    NASA Astrophysics Data System (ADS)

    Lauter, Valeria; Ambaye, H.; Zhu, T.; Yang, Y.; Yu, R. C.; Xiao, J. Q.

    2013-03-01

    The current-induced spin transfer torque (STT) plays an important role in spintronic devices. However, the level of current density needed to reorient the magnetization is presently too high for most commercial applications, and reducing the current density is the challenging basis for recent research in spintronics. The magnetic tunnel junction (MTJ) with a perpendicular magnetic anisotropy (PMA) enables a small critical current density for current-induced magnetization switching and provides a pathway for such STT devices. We investigated the origin of PMA in CoFeB sandwiched by MgO and Ti layers using the anomalous Hall effect (AHE) and polarized neutron reflectometry (PNR). It is found that the PMA properties of CoFeB layers deposited above and under MgO layer are different and PNR measurements confirmed that a large PMA in the CoFeB above MgO layer is related to its low magnetization. From PNR experiments, we obtained the details of the magnetic and structural depth profiles inside the film. Using the sensitivity of neutrons to the absorption cross-section of boron, we unambiguously determined the depth profile of the boron distribution and showed that after annealing, most of the boron diffused to form a 2-nm-thick interface layer between the CoFeB and tantalum layers. Research at ORNL SNS was sponsored by BES and DOE.

  15. Code System to Solve the Few-Group Neutron Diffusion Equation Utilizing the Nodal Expansion Method (NEM) for Eigenvalue, Adjoint, and Fixed-Source

    SciTech Connect

    ARIANI, IMELDA

    2004-04-21

    Version 04 NESTLE solves the few-group neutron diffusion equation utilizing the NEM. The NESTLE code can solve the eigenvalue (criticality), eigenvalue adjoint, external fixed-source steady-state, and external fixed-source or eigenvalue initiated transient problems. The eigenvalue problem allows criticality searches to be completed, and the external fixed-source steady-state problem can search to achieve a specified power level. Transient problems model delayed neutrons via precursor groups. Several core properties can be input as time dependent. Two- or four-energy groups can be utilized, with all energy groups being thermal groups (i.e., upscatter exits) if desired. Core geometries modeled include Cartesian and hexagonal. Three-, two-, and one-dimensional models can be utilized with various symmetries. The thermal conditions predicted by the thermal-hydraulic model of the core are used to correct cross sections for temperature and density effects. Cross sections are parameterized by color, control rod state (i.e., in or out), and burnup, allowing fuel depletion to be modeled. Either a macroscopic or microscopic model may be employed.

  16. The Diffusion of Innovations: A Review of Research and Theory with Implications for Computer Technology.

    ERIC Educational Resources Information Center

    Stewart, David W.

    A review of the general literature on diffusion, innovation, and social change is worthwhile as a basis for developing more effective methods for facilitating the adoption of computer-based technologies. Much of the research on diffusion has focused on (1) characteristics of the innovation which influence the diffusion process, (2) a description…

  17. Characterization of Neutron Field in the Experimental Fast Reactor Joyo

    NASA Astrophysics Data System (ADS)

    Sekine, Takashi; Maeda, Shigetaka; Aoyama, Takafumi

    2003-06-01

    In order to assure the reliability and accuracy of neutron flux and related characteristics such as dpa, helium production and fuel power in the irradiation test of JOYO, reactor dosimetry and neutronic calculation have been developed. The detailed calculation was conducted using transport and Monte Carlo codes with the core subassembly composition obtained by three dimensional diffusion theory. Helium Accumulation Fluence Monitor (HAFM) were also used to measure the neutron fluence. The calculation method was verified by the comparison of measured fuel power based on the PIE data and adjusted neutron flux using measured reaction rates. As a result, it was confirmed that the calculation with experimental correction can characterize the JOYO neutron field precisely and meet the specified accuracy set for each irradiation test.

  18. Lookup-table method for imaging optical properties with structured illumination beyond the diffusion theory regime

    PubMed Central

    Erickson, Tim A.; Mazhar, Amaan; Cuccia, David; Durkin, Anthony J.; Tunnell, James W.

    2010-01-01

    Sinusoidally structured illumination is used in concert with a phantom-based lookup-table (LUT) to map wide-field optical properties in turbid media with reduced albedos as low as 0.44. A key advantage of the lookup-table approach is the ability to measure the absorption (μa) and reduced scattering coefficients (μs′) over a much broader range of values than permitted by current diffusion theory methods. Through calibration with a single reflectance standard, the LUT can extract μs′ from 0.8 to 2.4 mm−1 with an average root-mean-square (rms) error of 7% and extract μa from 0 to 1.0 mm−1 with an average rms error of 6%. The LUT is based solely on measurements of two parameters, reflectance R and modulation M at an illumination period of 10 mm. A single set of three phase-shifted images is sufficient to measure both M and R, which are then used to generate maps of absorption and scattering by referencing the LUT. We establish empirically that each pair (M,R) maps uniquely to only one pair of (μs′,μa) and report that the phase function (i.e., size) of the scatterers can influence the accuracy of optical property extraction. PMID:20615015

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

    SciTech Connect

    Mirigian, Stephen E-mail: smirigian@gmail.com; Schweizer, Kenneth S. E-mail: smirigian@gmail.com

    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.

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

    PubMed

    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.

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

    PubMed

    Mirigian, Stephen; Schweizer, Kenneth S

    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.

  2. Support Vector Machine Classification of Major Depressive Disorder Using Diffusion-Weighted Neuroimaging and Graph Theory

    PubMed Central

    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. PMID:25762941

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

    PubMed

    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.

  4. The special theory of Brownian relativity: equivalence principle for dynamic and static random paths and uncertainty relation for diffusion.

    PubMed

    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.

  5. A review on the relativistic effective field theory with parameterized couplings for nuclear matter and neutron stars

    SciTech Connect

    Vasconcellos, C. A. Zen

    2015-12-17

    Nuclear science has developed many excellent theoretical models for many-body systems in the domain of the baryon-meson strong interaction for the nucleus and nuclear matter at low, medium and high densities. However, a full microscopic understanding of nuclear systems in the extreme density domain of compact stars is still lacking. The aim of this contribution is to shed some light on open questions facing the nuclear many-body problem at the very high density domain. Here we focus our attention on the conceptual issue of naturalness and its role in shaping the baryon-meson phase space dynamics in the description of the equation of state (EoS) of nuclear matter and neutrons stars. In particular, in order to stimulate possible new directions of research, we discuss relevant aspects of a recently developed relativistic effective theory for nuclear matter within Quantum Hadrodynamics (QHD) with genuine many-body forces and derivative natural parametric couplings. Among other topics we discuss in this work the connection of this theory with other known effective QHD models of the literature and its potentiality in describing a new physics for dense matter. The model with parameterized couplings exhausts the whole fundamental baryon octet (n, p, Σ{sup −}, Σ{sup 0}, Σ{sup +}, Λ, Ξ{sup −}, Ξ{sup 0}) and simulates n-order corrections to the minimal Yukawa baryon couplings by considering nonlinear self-couplings of meson fields and meson-meson interaction terms coupled to the baryon fields involving scalar-isoscalar (σ, σ∗), vector-isoscalar (ω, Φ), vector-isovector (ϱ) and scalar-isovector (δ) virtual sectors. Following recent experimental results, we consider in our calculations the extreme case where the Σ{sup −} experiences such a strong repulsion that its influence in the nuclear structure of a neutron star is excluded at all. A few examples of calculations of properties of neutron stars are shown and prospects for the future are discussed.

  6. Charge and matter form factors of two-neutron halo nuclei in halo effective field theory at next-to-leading order

    NASA Astrophysics Data System (ADS)

    Vanasse, Jared

    2017-02-01

    By using halo effective field theory (EFT), an expansion in Rcore/Rhalo , where Rcore is the radius of the core and Rhalo the radius of the halo nucleus, the charge and neutron form factors of the two-neutron halo nuclei 11Li, 14Be, and 22C are calculated to next-to-leading order (NLO) by treating them as an effective three-body system. From the form factors, the point-charge and point-matter radii, inter-neutron distances, and neutron opening angles are extracted. Agreement is found with existing experimental extractions. Results are given for the point-charge and point-matter radii for arbitrary neutron core scattering effective range ρc n, which can be used for predictions once ρc n is measured. Estimates for ρc n are also used to make NLO predictions. Finally, the point-charge radii of this work are compared with other halo-EFT predictions, and setting the core mass equal to the neutron mass the point-charge radius is found to agree with an analytical prediction in the unitary limit.

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

    NASA Astrophysics Data System (ADS)

    Han, Zongying; Chen, Haipeng; Zhou, Shixue

    2017-02-01

    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 H2 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 H2 dissociation on the Mg (0001) surface. This suggests that H2 dissociation is more likely than H diffusion to be rate-limiting step for magnesium hydrogenation.

  8. The Nature of Electrochemical Delithiation of Li-Mg Alloy Electrodes: Neutron Computed Tomography and Modeling of Li Diffusion and Delithiation Phenomenon

    DOE PAGES

    Zhang, Yuxuan; Chandran, K.S. Ravi; Jagannathan, M.; ...

    2016-12-05

    Li-Mg alloys are promising as positive electrodes (anodes) for Li-ion batteries due to the high Li storage capacity and the relatively lower volume change during the lithiation/delithiation process. They also present a unique opportunity to image the Li distribution through the electrode thickness at various delithiation states. In this work, spatial distributions of Li in electrochemically delithiated Li-Mg alloy electrodes have been quantitatively determined using neutron tomography. Specifically, the Li concentration profiles along thickness direction are determined. A rigorous analytical model to quantify the diffusion-controlled delithiation, accompanied by phase transition and boundary movement, has also been developed to explain themore » delithiation mechanism. The analytical modeling scheme successfully predicted the Li concentration profiles which agreed well with the experimental data. It is demonstrated that during discharge Li is removed by diffusion through the solid solution Li-Mg phases and this proceeds with β→α phase transition and the associated phase boundary movement through the thickness of the electrode. This is also accompanied by electrode thinning due to the change in molar volume during delithiation. In conclusion, following the approaches developed here, one can develop a rigorous and quantitative understanding of electrochemical delithiation in electrodes of electrochemical cells, similar to that in the present Li-Mg electrodes.« less

  9. The Nature of Electrochemical Delithiation of Li-Mg Alloy Electrodes: Neutron Computed Tomography and Modeling of Li Diffusion and Delithiation Phenomenon

    SciTech Connect

    Zhang, Yuxuan; Chandran, K.S. Ravi; Jagannathan, M.; Bilheux, Hassina Z.; Bilheux, Jean-Christophe

    2016-12-05

    Li-Mg alloys are promising as positive electrodes (anodes) for Li-ion batteries due to the high Li storage capacity and the relatively lower volume change during the lithiation/delithiation process. They also present a unique opportunity to image the Li distribution through the electrode thickness at various delithiation states. In this work, spatial distributions of Li in electrochemically delithiated Li-Mg alloy electrodes have been quantitatively determined using neutron tomography. Specifically, the Li concentration profiles along thickness direction are determined. A rigorous analytical model to quantify the diffusion-controlled delithiation, accompanied by phase transition and boundary movement, has also been developed to explain the delithiation mechanism. The analytical modeling scheme successfully predicted the Li concentration profiles which agreed well with the experimental data. It is demonstrated that during discharge Li is removed by diffusion through the solid solution Li-Mg phases and this proceeds with β→α phase transition and the associated phase boundary movement through the thickness of the electrode. This is also accompanied by electrode thinning due to the change in molar volume during delithiation. In conclusion, following the approaches developed here, one can develop a rigorous and quantitative understanding of electrochemical delithiation in electrodes of electrochemical cells, similar to that in the present Li-Mg electrodes.

  10. Kramers' turnover theory for diffusion of Na atoms on a Cu(001) surface measured by He scattering

    NASA Astrophysics Data System (ADS)

    Guantes, R.; Vega, J. L.; Miret-Artés, S.; Pollak, Eli

    2003-08-01

    The diffusion of adatoms and molecules on a surface at low coverage can be measured by helium scattering. The experimental observable is the dynamic structure factor. In this article, we show how Kramers' turnover theory can be used to infer physical properties of the diffusing particle from the experiment. Previously, Chudley and Elliot showed, under reasonable assumptions, that the dynamic structure factor is determined by the hopping distribution of the adsorbed particle. Kramers' theory determines the hopping distribution in terms of two parameters only. These are an effective frequency and the energy loss of the particle to the bath as it traverses from one barrier to the next. Kramers' theory, including finite barrier corrections, is tested successfully against numerical Langevin equation simulations, using both separable and nonseparable interaction potentials. Kramers' approach, which really is a steepest descent estimate for the rate, based on the Langevin equation, involves closed analytical expressions and so is relatively easy to implement. Diffusion of Na atoms on a Cu(001) surface has been chosen as an example to illustrate the application of Kramers' theory.

  11. Multicomponent effective medium-correlated random walk theory for the diffusion of fluid mixtures through porous media.

    PubMed

    Bonilla, Mauricio R; Bhatia, Suresh K

    2012-01-10

    Molecular transport in nanoconfined spaces plays a key role in many emerging technologies for gas separation and storage, as well as in nanofluidics. The infiltration of fluid mixtures into the voids of porous frameworks having complex topologies is common place to these technologies, and optimizing their performance entails developing a deeper understanding of how the flow of these mixtures is affected by the morphology of the pore space, particularly its pore size distribution and pore connectivity. Although several techniques have been developed for the estimation of the effective diffusivity characterizing the transport of single fluids through porous materials, this is not the case for fluid mixtures, where the only alternatives rely on a time-consuming solution of the pore network equations or adaptations of the single fluid theories which are useful for a limited type of systems. In this paper, a hybrid multicomponent effective medium-correlated random walk theory for the calculation of the effective transport coefficients matrix of fluid mixtures diffusing through porous materials is developed. The theory is suitable for those systems in which component fluxes at the single pore level can be related to the potential gradients of the different species through linear flux laws and corresponds to a generalization of the classical single fluid effective medium theory for the analysis of random resistor networks. Comparison with simulation of the diffusion of binary CO(2)/H(2)S and ternary CO(2)/H(2)S/C(3)H(8) gas mixtures in membranes modeled as large networks of randomly oriented pores with both continuous and discrete pore size distributions demonstrates the power of the theory, which was tested using the well-known generalized Maxwell-Stefan model for surface diffusion at the single pore level.

  12. Venus' superrotation, mixing length theory and eddy diffusion - A parametric study

    NASA Technical Reports Server (NTRS)

    Mayr, H. G.; Harris, I.; Schatten, K. H.; Stevens-Rayburn, D. R.; Chan, K. L.

    1988-01-01

    The concept of the Hadley mechanism is adopted to describe the axisymmetric circulation of the Venus atmosphere. It is shown that, for the atmosphere of a slowly rotating planet such as Venus, a form of the nonliner 'closure' (self-consistent solution) of the fluid dynamics system which constrains the magnitude of the eddy diffusion coefficients can be postulated. A nonlinear one-layer spectral model of the zonally symmetric circulation was then used to establish the relationship between the heat source, the meridional circulation, and the eddy diffusion coefficients, yielding large zonal velocities. Computer experiments indicated that proportional changes in the heat source and eddy diffusion coefficients do not significantly change the zonal velocities. It was also found that, for large eddy diffusion coefficients, the meridional velocity is virtually constant; below a threshold in the diffusion rate, the meridional velocity decreases; and, for large eddy diffusion and small heating rates, the zonal velocities decrease with decreasing planetary rotation rates.

  13. Theory and simulation of diffusion-controlled Michaelis-Menten kinetics for a static enzyme in solution.

    PubMed

    Park, Soohyung; Agmon, Noam

    2008-05-15

    We develop a uniform theory for the many-particle diffusion-control effects on the Michaelis-Menten scheme in solution, based on the Gopich-Szabo relaxation-time approximation (Gopich, I. V.; Szabo, A. J. Chem. Phys. 2002, 117, 507). We extend the many-particle simulation algorithm to the Michaelis-Menten case by utilizing the Green function previously derived for excited-state reversible geminate recombination with different lifetimes (Gopich, I. V.; Agmon, N. J. Chem. Phys. 2000, 110, 10433). Running the simulation for representative parameter sets in the time domain and under steady-state conditions, we find poor agreement with classical kinetics but excellent agreement with some of the modern theories for bimolecular diffusion-influenced reactions. Our simulation algorithm can be readily extended to the biologically interesting case of dense patches of membrane-bound enzymes.

  14. Analysis of Heat Transfer Phenomenon in Magnetohydrodynamic Casson Fluid Flow Through Cattaneo-Christov Heat Diffusion Theory

    NASA Astrophysics Data System (ADS)

    Ramesh, G. K.; Gireesha, B. J.; Shehzad, S. A.; Abbasi, F. M.

    2017-07-01

    Heat transport phenomenon of two-dimensional magnetohydrodynamic Casson fluid flow by employing Cattaneo-Christov heat diffusion theory is described in this work. The term of heat absorption/generation is incorporated in the mathematical modeling of present flow problem. The governing mathematical expressions are solved for velocity and temperature profiles using RKF 45 method along with shooting technique. The importance of arising nonlinear quantities namely velocity, temperature, skin-friction and temperature gradient are elaborated via plots. It is explored that the Casson parameter retarded the liquid velocity while it enhances the fluid temperature. Further, we noted that temperature and thickness of temperature boundary layer are weaker in case of Cattaneo-Christov heat diffusion model when matched with the profiles obtained for Fourier’s theory of heat flux.

  15. The diffusion of zinc and the theory of interdiffusion in gallium arsenide and aluminum gallium arsenide

    NASA Astrophysics Data System (ADS)

    Chase, Michael Paul

    GaAs and AlxGa1-xAs are useful semiconductors. Understanding the physics and kinetics involved in processing these materials is important. Dopant and matrix atom diffusion are two of the most important physical process. In this thesis, a physically-based model for Zn diffusion from a source implanted into GaAs and AlxGa1-xAs substrates is developed. Zn is implanted into the substrates which are capped with nitride and annealed for various times at temperatures ranging from 625 to 850°C. The kick-out mechanism, a form of the substitutional diffusion, is used to explain how Zn diffusion is regulated by deviations, from equilibrium, in the local Ga/Al self-interstitial concentration. Using the SUPREM-IV.GS process simulator we can simulate box shaped profiles which result from high temperature anneals, where the defects maintain equilibrium, and kink-and-tail profiles resulting from lower temperature anneals, where the defects deviate from equilibrium. For GaAs, the simulations have allowed us to extract Arrhenius relations for the intrinsic Zn diffusion coefficient, the equilibrium Ga self-interstitial concentration, and the Ga self-interstitial diffusion coefficient. The effective Zn diffusivity increases with Al content. It is shown that the majority of the increase in diffusivity results from a decreased intrinsic carrier concentration which occurs with increasing Al content. Zn segregates preferentially in GaAs as Zn diffuses across a GaAs/AlxGa1-xAs heterojunction. Most of this segregation can be explained as resulting from an electric field set up across the junction due to changes in bandgap energy and intrinsic carrier concentration. The remaining segregation is believed to be due to changes in the Zn interstitial to substitutional ratio. A new model for the diffusion of semiconductor matrix atoms called the vacancy exchange mechanism is developed. This model is useful for describing the inter-diffusion of Ga and Al atoms at a GaAs/AlxGa1-x As heterojunction

  16. Time Dependent Density Functional Theory Calculations of Large Compact PAH Cations: Implications for the Diffuse Interstellar Bands

    NASA Technical Reports Server (NTRS)

    Weisman, Jennifer L.; Lee, Timothy J.; Salama, Farid; Gordon-Head, Martin; Kwak, Dochan (Technical Monitor)

    2002-01-01

    We investigate the electronic absorption spectra of several maximally pericondensed polycyclic aromatic hydrocarbon radical cations with time dependent density functional theory calculations. We find interesting trends in the vertical excitation energies and oscillator strengths for this series containing pyrene through circumcoronene, the largest species containing more than 50 carbon atoms. We discuss the implications of these new results for the size and structure distribution of the diffuse interstellar band carriers.

  17. A theory of synchrony for active compartments with delays coupled through bulk diffusion

    NASA Astrophysics Data System (ADS)

    Xu, Bin; Bressloff, Paul C.

    2017-02-01

    We extend recent work on the analysis of synchronization in a pair of biochemical oscillators coupled by linear bulk diffusion, in order to explore the effects of discrete delays. More specifically, we consider two well-mixed, identical compartments located at either end of a bounded, one-dimensional domain. The compartments can exchange signaling molecules with the bulk domain, within which the signaling molecules undergo diffusion. The concentration of signaling molecules in each compartment is modeled by a delay differential equation (DDE), while the concentration in the bulk medium is modeled by a partial differential equation (PDE) for diffusion. Coupling in the resulting PDE-DDE system is via flux terms at the boundaries. Using linear stability analysis, numerical simulations and bifurcation analysis, we investigate the effect of diffusion on the onset of a supercritical Hopf bifurcation. The direction of the Hopf bifurcation is determined by numerical simulations and a winding number argument. Near a Hopf bifurcation point, we find that there are oscillations with two possible modes: in-phase and anti-phase. Moreover, the critical delay for oscillations to occur increases with the diffusion coefficient. Our numerical results suggest that the selection of the in-phase or anti-phase oscillation is sensitive to the diffusion coefficient, time delay and coupling strength. For slow diffusion and weak coupling both modes can coexist, while for fast diffusion and strong coupling, only one of the modes is dominant, depending on the explicit choice of DDE.

  18. Diffusion and association processes in biological systems: theory, computation and experiment.

    PubMed

    Mereghetti, Paolo; Kokh, Daria; McCammon, J Andrew; Wade, Rebecca C

    2011-03-02

    Macromolecular diffusion plays a fundamental role in biological processes. Here, we give an overview of recent methodological advances and some of the challenges for understanding how molecular diffusional properties influence biological function that were highlighted at a recent workshop, BDBDB2, the second Biological Diffusion and Brownian Dynamics Brainstorm.

  19. Atomic motions in poly(vinyl methyl ether): A combined study by quasielastic neutron scattering and molecular dynamics simulations in the light of the mode coupling theory.

    PubMed

    Capponi, S; Arbe, A; Alvarez, F; Colmenero, J; Frick, B; Embs, J P

    2009-11-28

    Quasielastic neutron scattering experiments (time-of-flight, neutron spin echo, and backscattering) on protonated poly(vinyl methyl ether) (PVME) have revealed the hydrogen dynamics above the glass-transition temperature. Fully atomistic molecular dynamics simulations properly validated with the neutron scattering results have allowed further characterization of the atomic motions accessing the correlation functions directly in real space. Deviations from Gaussian behavior are found in the high-momentum transfer range, which are compatible with the predictions of mode coupling theory (MCT). We have applied the MCT phenomenological version to the self-correlation functions of PVME atoms calculated from our simulation data, obtaining consistent results. The unusually large value found for the lambda-exponent parameter is close to that recently reported for polybutadiene and simple polymer models with intramolecular barriers.

  20. Kinetic phase transitions in a surface-reaction model with diffusion: Computer simulations and mean-field theory

    NASA Astrophysics Data System (ADS)

    Jensen, Iwan; Fogedby, Hans C.

    1990-08-01

    A simple surface-reaction model based upon the oxidation of carbon monoxide on a catalytic surface, introduced by Ziff, Gulari, and Barshad (ZGB) [Phys. Rev. Lett. 56, 2553 (1986)], has been extended in order to include diffusion of the adsorbed particles (both O and CO). The ZGB model is a nonequilibrium model exhibiting both a first- and a second-order phase transition. The effects of diffusion on the behavior of the model has been explored by means of computer simulations. The main effect of diffusion is to change the positions of the phase transitions and increase the rate of CO2 formation. Fast diffusion causes the second-order transition to disappear from the system. Simple explanations of these changes are given. The extended version of the ZGB model has furthermore been studied by mean-field theory in the pair approximation. This approach gives qualitatively correct predictions about the effects of diffusion and yields quantitative predictions in good agreement with simulation results in the vicinity of the first-order transition.

  1. Strain-driven diffusion process during silicon oxidation investigated by coupling density functional theory and activation relaxation technique.

    PubMed

    Salles, N; Richard, N; Mousseau, N; Hemeryck, A

    2017-08-07

    The reaction of oxygen molecules on an oxidized silicon model-substrate is investigated using an efficient potential energy hypersurface exploration that provides a rich picture of the associated energy landscape, energy barriers, and insertion mechanisms. Oxygen molecules are brought in, one by one, onto an oxidized silicon substrate, and accurate pathways for sublayer oxidation are identified through the coupling of density functional theory to the activation relaxation technique nouveau, an open-ended unbiased reaction pathway searching method, allowing full exploration of potential energy surface. We show that strain energy increases with O coverage, driving the kinetics of diffusion at the Si/SiO2 interface in the interfacial layer and deeper into the bulk: at low coverage, interface reconstruction dominates while at high coverage, oxygen diffusion at the interface or even deeper into the bottom layers is favored. A changing trend in energetics is observed that favors atomic diffusions to occur at high coverage while they appear to be unlikely at low coverage. Upon increasing coverage, strain is accumulated at the interface, allowing the oxygen atom to diffuse as the strain becomes large enough. The observed atomic diffusion at the interface releases the accumulated strain, which is consistent with a layer-by-layer oxidation growth.

  2. Strain-driven diffusion process during silicon oxidation investigated by coupling density functional theory and activation relaxation technique

    NASA Astrophysics Data System (ADS)

    Salles, N.; Richard, N.; Mousseau, N.; Hemeryck, A.

    2017-08-01

    The reaction of oxygen molecules on an oxidized silicon model-substrate is investigated using an efficient potential energy hypersurface exploration that provides a rich picture of the associated energy landscape, energy barriers, and insertion mechanisms. Oxygen molecules are brought in, one by one, onto an oxidized silicon substrate, and accurate pathways for sublayer oxidation are identified through the coupling of density functional theory to the activation relaxation technique nouveau, an open-ended unbiased reaction pathway searching method, allowing full exploration of potential energy surface. We show that strain energy increases with O coverage, driving the kinetics of diffusion at the Si/SiO2 interface in the interfacial layer and deeper into the bulk: at low coverage, interface reconstruction dominates while at high coverage, oxygen diffusion at the interface or even deeper into the bottom layers is favored. A changing trend in energetics is observed that favors atomic diffusions to occur at high coverage while they appear to be unlikely at low coverage. Upon increasing coverage, strain is accumulated at the interface, allowing the oxygen atom to diffuse as the strain becomes large enough. The observed atomic diffusion at the interface releases the accumulated strain, which is consistent with a layer-by-layer oxidation growth.

  3. Detailed Review of Rogers' Diffusion of Innovations Theory and Educational Technology-Related Studies Based on Rogers' Theory

    ERIC Educational Resources Information Center

    Sahin, Ismail

    2006-01-01

    The process of adopting new innovations has been studied for over 30 years, and one of the most popular adoption models is described by Rogers in his book, "Diffusion of Innovations" (Sherry & Gibson, 2002). Much research from a broad variety of disciplines has used the model as a framework. Dooley (1999) and Stuart (2000) mentioned…

  4. Detailed Review of Rogers' Diffusion of Innovations Theory and Educational Technology-Related Studies Based on Rogers' Theory

    ERIC Educational Resources Information Center

    Sahin, Ismail

    2006-01-01

    The process of adopting new innovations has been studied for over 30 years, and one of the most popular adoption models is described by Rogers in his book, "Diffusion of Innovations" (Sherry & Gibson, 2002). Much research from a broad variety of disciplines has used the model as a framework. Dooley (1999) and Stuart (2000) mentioned several of…

  5. Spectra of photons and neutrons generated in a heterogeneous head of a 15 MV LINAC at differents field sizes

    SciTech Connect

    Benites-Rengifo, J. L.; Vega-Carrillo, H. R.; Velazquez-Fernandez, J. B.

    2012-10-23

    Spectra of photons and neutrons were calculated, using the Monte Carlo code MCNP-5 using the e/p/n mode. A heterogeneous model was used to define the linac head where the collimators were modeled to produce five different treatment fields at the isocenter. Photon and neutron spectra were estimated in several points along two directions from the isocenter. The total photon fluence beyond 60 cm behaves according to 1/r{sup 2} rule, while total neutron fluence, beyond 80 cm, can be described by diffusion theory using an infinite plane as a neutron source.

  6. Spectra of photons and neutrons generated in a heterogeneous head of a 15 MV LINAC at differents field sizes

    NASA Astrophysics Data System (ADS)

    Benites-Rengifo, J. L.; Vega-Carrillo, H. R.; Velazquez-Fernandez, J. B.

    2012-10-01

    Spectra of photons and neutrons were calculated, using the Monte Carlo code MCNP-5 using the e/p/n mode. A heterogeneous model was used to define the linac head where the collimators were modeled to produce five different treatment fields at the isocenter. Photon and neutron spectra were estimated in several points along two directions from the isocenter. The total photon fluence beyond 60 cm behaves according to 1/r2 rule, while total neutron fluence, beyond 80 cm, can be described by diffusion theory using an infinite plane as a neutron source.

  7. Neutron Lifetime Measurements

    NASA Astrophysics Data System (ADS)

    Nico, J. S.

    2006-11-01

    Precision measurements of neutron beta decay address basic questions in nuclear and particle physics, astrophysics, and cosmology. As the simplest semileptonic decay system, the free neutron plays an important role in understanding the physics of the weak interaction, and improving the precision of the neutron lifetime is fundamental to testing the validity of the theory. The neutron lifetime also directly affects the relative abundance of primordial helium in big bang nucleosynthesis. There are two distinct strategies for measuring the lifetime. Experiments using cold neutrons measure the absolute specific activity of a beam of neutrons by counting decay protons; experiments using confined, ultracold neutrons determine the lifetime by counting neutrons that remain after some elapsed time. The status of the recent lifetime measurements using both of these techniques is discussed.

  8. Neutron Lifetime Measurements

    SciTech Connect

    Nico, J. S.

    2006-11-17

    Precision measurements of neutron beta decay address basic questions in nuclear and particle physics, astrophysics, and cosmology. As the simplest semileptonic decay system, the free neutron plays an important role in understanding the physics of the weak interaction, and improving the precision of the neutron lifetime is fundamental to testing the validity of the theory. The neutron lifetime also directly affects the relative abundance of primordial helium in big bang nucleosynthesis. There are two distinct strategies for measuring the lifetime. Experiments using cold neutrons measure the absolute specific activity of a beam of neutrons by counting decay protons; experiments using confined, ultracold neutrons determine the lifetime by counting neutrons that remain after some elapsed time. The status of the recent lifetime measurements using both of these techniques is discussed.

  9. Microelectrode Arrays with Overlapped Diffusion Layers as Electroanalytical Detectors: Theory and Basic Applications

    PubMed Central

    Tomčík, Peter

    2013-01-01

    This contribution contains a survey of basic literature dealing with arrays of microelectrodes with overlapping diffusion layers as prospective tools in contemporary electrochemistry. Photolithographic thin layer technology allows the fabrication of sensors of micrometric dimensions separated with a very small gap. This fact allows the diffusion layers of single microelectrodes to overlap as members of the array. Various basic types of microelectrode arrays with interacting diffusion layers are described and their analytical abilities are accented. Theoretical approaches to diffusion layer overlapping and the consequences of close constitution effects such as collection efficiency and redox cycling are discussed. Examples of basis applications in electroanalytical chemistry such as amperometric detectors in HPLC and substitutional stripping voltammetry are also given. PMID:24152927

  10. Tested Demonstrations: Diffusion of Gases--Kinetic Molecular Theory of Gases.

    ERIC Educational Resources Information Center

    Gilbert, George L., Ed.

    1984-01-01

    Provided are procedures and list of materials needed to demonstrate that the pressure inside a container with a porous surface can be changed due to the rate of diffusion of low molecular weight gases. Typical results obtained are included. (JN)

  11. Tested Demonstrations: Diffusion of Gases--Kinetic Molecular Theory of Gases.

    ERIC Educational Resources Information Center

    Gilbert, George L., Ed.

    1984-01-01

    Provided are procedures and list of materials needed to demonstrate that the pressure inside a container with a porous surface can be changed due to the rate of diffusion of low molecular weight gases. Typical results obtained are included. (JN)

  12. Identification of early and distinct glioblastoma response patterns treated by boron neutron capture therapy not predicted by standard radiographic assessment using functional diffusion map.

    PubMed

    Hiramatsu, Ryo; Kawabata, Shinji; Furuse, Motomasa; Miyatake, Shin-Ichi; Kuroiwa, Toshihiko

    2013-08-01

    Radiologic response of brain tumors is traditionally assessed according to the Macdonald criteria 10 weeks from the start of therapy. Because glioblastoma (GB) responds in days rather than weeks after boron neutron capture therapy (BNCT) that is a form of tumor-selective particle radiation, it is inconvenient to use the Macdonald criteria to assess the therapeutic efficacy of BNCT by gadolinium-magnetic resonance imaging (Gd-MRI). Our study assessed the utility of functional diffusion map (fDM) for evaluating response patterns in GB treated by BNCT. The fDM is an image assessment using time-dependent changes of apparent diffusion coefficient (ADC) in tumors on a voxel-by-voxel approach. Other than time-dependent changes of ADC, fDM can automatically assess minimum/maximum ADC, Response Evaluation Criteria In Solid Tumors (RECIST), and the volume of enhanced lesions on Gd-MRI over time. We assessed 17 GB patients treated by BNCT using fDM. Additionally, in order to verify our results, we performed a histopathological examination using F98 rat glioma models. Only the volume of tumor with decreased ADC by fDM at 2 days after BNCT was a good predictor for GB patients treated by BNCT (P value = 0.022 by log-rank test and 0.033 by wilcoxon test). In a histopathological examination, brain sections of F98 rat glioma models treated by BNCT showed cell swelling of both the nuclei and the cytoplasm compared with untreated rat glioma models. The fDM could identify response patterns in BNCT-treated GB earlier than a standard radiographic assessment. Early detection of treatment failure can allow a change or supplementation before tumor progression and might lead to an improvement of GB patients' prognosis.

  13. Identification of early and distinct glioblastoma response patterns treated by boron neutron capture therapy not predicted by standard radiographic assessment using functional diffusion map

    PubMed Central

    2013-01-01

    Background Radiologic response of brain tumors is traditionally assessed according to the Macdonald criteria 10 weeks from the start of therapy. Because glioblastoma (GB) responds in days rather than weeks after boron neutron capture therapy (BNCT) that is a form of tumor-selective particle radiation, it is inconvenient to use the Macdonald criteria to assess the therapeutic efficacy of BNCT by gadolinium-magnetic resonance imaging (Gd-MRI). Our study assessed the utility of functional diffusion map (fDM) for evaluating response patterns in GB treated by BNCT. Methods The fDM is an image assessment using time-dependent changes of apparent diffusion coefficient (ADC) in tumors on a voxel-by-voxel approach. Other than time-dependent changes of ADC, fDM can automatically assess minimum/maximum ADC, Response Evaluation Criteria In Solid Tumors (RECIST), and the volume of enhanced lesions on Gd-MRI over time. We assessed 17 GB patients treated by BNCT using fDM. Additionally, in order to verify our results, we performed a histopathological examination using F98 rat glioma models. Results Only the volume of tumor with decreased ADC by fDM at 2 days after BNCT was a good predictor for GB patients treated by BNCT (P value = 0.022 by log-rank test and 0.033 by wilcoxon test). In a histopathological examination, brain sections of F98 rat glioma models treated by BNCT showed cell swelling of both the nuclei and the cytoplasm compared with untreated rat glioma models. Conclusions The fDM could identify response patterns in BNCT-treated GB earlier than a standard radiographic assessment. Early detection of treatment failure can allow a change or supplementation before tumor progression and might lead to an improvement of GB patients’ prognosis. PMID:23915330

  14. Effect of diffusion potential, osmosis and ion-exchange on transdermal drug delivery: theory and experiments.

    PubMed

    Hirvonen, J; Murtomäki, L; Kontturi, K

    1998-12-04

    Equations expressing the effect of the diffusion potential on the trace ion transfer across a porous charged membrane have been derived. These equations have been tested with experiments with human cadaver skin. The transfer of sotalol and salicylate was measured varying the salt (NaCl) concentration in the donor and receiver compartments. It appears that osmotic pressure and ion-exchange make a significant contribution to the flux enhancement by the diffusion potential.

  15. Data From HANE-Generated Radiation Belts and the Origin of Diffusion Theory

    SciTech Connect

    Winske, Dan

    2012-07-16

    In this presentation we briefly review some of the published data regarding the artificial radiation belts produced by the Starfish and R2 high altitude nuclear explosions in 1962. The data showed slow temporal variations of the belts in altitude (L) and pitch angle ({alpha}) that could be modeled as a diffusion process. That early work formed the basis for more complex radiation belt diffusion models that are in use at present.

  16. Conformational effect on small angle neutron scattering behavior of interacting polyelectrolyte solutions: a perspective of integral equation theory

    SciTech Connect

    Chen, Wei-Ren; Do, Changwoo; Hong, Kunlun; Liu, Yun; Porcar, L.; Shew, Chwen-Yang; Smith, Greg

    2012-01-01

    We present small angle neutron scattering (SANS) measurements of deuterium oxide (D2O) solutions of linear and star sodium poly(styrene sulfonate) (NaPSS) as a function of polyelectrolyte concentration. Emphasis is on understanding the dependence of their SANS coherent scattering cross section I(Q) on the molecular architecture of single polyelectrolyte. The key finding is that for a given concentration, star polyelectrolytes exhibit more pronounced characteristic peaks in I(Q), and the position of the first peak occurs at a smaller Q compared to their linear counterparts. Based on a model of integral equation theory, we first compare the SANS experimental I(Q) of salt free polyelectrolyte solutions with that predicted theoretically. Having seen their satisfactory qualitative agreement, the dependence of counterion association behavior on polyelectrolyte geometry and concentration is further explored. Our predictions reveal that the ionic environment of polyelectrolyte exhibits a strong dependence on polyelectrolyte geometry at lower polyelectrolyte concentration. However, when both linear and star polyelectrolytes exceed their overlap concentrations, the spatial distribution of counterion is found to be essentially insensitive to polyelectrolyte geometry due to the steric effect.

  17. Structure of kaolinite and influence of stacking faults: reconciling theory and experiment using inelastic neutron scattering analysis.

    PubMed

    White, Claire E; Kearley, Gordon J; Provis, John L; Riley, Daniel P

    2013-05-21

    The structure of kaolinite at the atomic level, including the effect of stacking faults, is investigated using inelastic neutron scattering (INS) spectroscopy and density functional theory (DFT) calculations. The vibrational dynamics of the standard crystal structure of kaolinite, calculated using DFT (VASP) with normal mode analysis, gives good agreement with the experimental INS data except for distinct discrepancies, especially for the low frequency modes (200-400 cm(-1)). By generating several types of stacking faults (shifts in the a,b plane for one kaolinite layer relative to the adjacent layer), it is seen that these low frequency modes are affected, specifically through the emergence of longer hydrogen bonds (O-H⋯O) in one of the models corresponding to a stacking fault of -0.3151a - 0.3151b. The small residual disagreement between observed and calculated INS is assigned to quantum effects (which are not taken into account in the DFT calculations), in the form of translational tunneling of the proton in the hydrogen bonds, which lead to a softening of the low frequency modes. DFT-based molecular dynamics simulations show that anharmonicity does not play an important role in the structural dynamics of kaolinite.

  18. Toward order-by-order calculations of the nuclear and neutron matter equations of state in chiral effective field theory

    NASA Astrophysics Data System (ADS)

    Sammarruca, F.; Coraggio, L.; Holt, J. W.; Itaco, N.; Machleidt, R.; Marcucci, L. E.

    2015-05-01

    We calculate the nuclear and neutron matter equations of state from microscopic nuclear forces at different orders in chiral effective field theory and with varying momentum-space cutoff scales. We focus attention on how the order-by-order convergence depends on the choice of resolution scale and the implications for theoretical uncertainty estimates on the isospin asymmetry energy. Specifically we study the equations of state using consistent NLO and N2LO (next-to-next-to-leading order) chiral potentials where the low-energy constants cD and cE associated with contact vertices in the N2LO chiral three-nucleon force are fitted to reproduce the binding energies of H3 and He3 as well as the beta-decay lifetime of H3 . At these low orders in the chiral expansion there is little sign of convergence, while an exploratory study employing the N3LO two-nucleon force together with the N2LO three-nucleon force give first indications for (slow) convergence with low-cutoff potentials and poor convergence with higher-cutoff potentials. The consistent NLO and N2LO potentials described in the present work provide the basis for estimating theoretical uncertainties associated with the order-by-order convergence of nuclear many-body calculations in chiral effective field theory.

  19. Monte Carlo simulation study on the availability of the floating-reference theory to diffused transmittance spectra

    NASA Astrophysics Data System (ADS)

    Jiang, Jingying; Li, Lin; Ma, Congcong; Liu, Jiajia; Lu, Junsheng; Xu, Kexin

    2016-03-01

    Previous results revealed that the influences, caused by both individual differences an1d measuring environmental factors, would be reduced by using the floating-reference theory (FRT) for diffused reflectance spectra (DRS) -based blood glucose measurement by Near Infrared Spectroscopy (NIRS). The obtained signals could highlight the variation in light intensity which was brought only by the change of glucose concentration. The existing studies on FRT have mainly focused on the diffused reflectance spectra, but rarely involved the diffused transmittance spectra. In this talk, it is our aim to investigate the availability of FRT on the diffused transmittance spectra (DTS) on the basis of Monte Carlo (MC) simulation method. The MC simulations of DTS have been carried out with different glucose concentrations and skin tissue thicknesses. The simulation results show that the floating reference position point of DTS will disappear when the tissue thickness is greater than a certain value. Therefore, the FRT might be applied on thin tissue model for DTS by NIRS.

  20. Three-dimensional water diffusion in impermeable cylindrical tubes: theory versus experiments.

    PubMed

    Avram, Liat; Ozarslan, Evren; Assaf, Yaniv; Bar-Shir, Amnon; Cohen, Yoram; Basser, Peter J

    2008-10-01

    Characterizing diffusion of gases and liquids within pores is important in understanding numerous transport processes and affects a wide range of practical applications. Previous measurements of the pulsed gradient stimulated echo (PGSTE) signal attenuation, E(q), of water within nerves and impermeable cylindrical microcapillary tubes showed it to be exquisitely sensitive to the orientation of the applied wave vector, q, with respect to the tube axis in the high-q regime. Here, we provide a simple three-dimensional model to explain this angular dependence by decomposing the average propagator, which describes the net displacement of water molecules, into components parallel and perpendicular to the tube wall, in which axial diffusion is free and radial diffusion is restricted. The model faithfully predicts the experimental data, not only the observed diffraction peaks in E(q) when the diffusion gradients are approximately normal to the tube wall, but their sudden disappearance when the gradient orientation possesses a small axial component. The model also successfully predicts the dependence of E(q) on gradient pulse duration and on gradient strength as well as tube inner diameter. To account for the deviation from the narrow pulse approximation in the PGSTE sequence, we use Callaghan's matrix operator framework, which this study validates experimentally for the first time. We also show how to combine average propagators derived for classical one-dimensional and two-dimensional models of restricted diffusion (e.g. between plates, within cylinders) to construct composite three-dimensional models of diffusion in complex media containing pores (e.g. rectangular prisms and/or capped cylinders) having a distribution of orientations, sizes, and aspect ratios. This three-dimensional modeling framework should aid in describing diffusion in numerous biological systems and in a myriad of materials sciences applications. Copyright (c) 2008 John Wiley & Sons, Ltd.

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

    NASA Astrophysics Data System (ADS)

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

    2013-08-01

    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’.

  2. Light propagation through weakly scattering media: a study of Monte Carlo vs. diffusion theory with application to neuroimaging

    NASA Astrophysics Data System (ADS)

    Ancora, Daniele; Zacharopoulos, Athanasios; Ripoll, Jorge; Zacharakis, Giannis

    2015-07-01

    One of the major challenges within Optical Imaging, photon propagation through clear layers embedded between scattering tissues, can be now efficiently modelled in real-time thanks to the Monte Carlo approach based on GPU. Because of its nature, the photon propagation problem can be very easily parallelized and ran on low cost hardware, avoiding the need for expensive Super Computers. A comparison between Diffusion and MC photon propagation theory is presented in this work with application to neuroimaging, investigating low scattering regions in a mouse-like phantom. Regions such as the Cerebral Spinal Fluid, are currently not taken into account in the classical computational models because of the impossibility to accurately simulate light propagation using fast Diffusive Equation approaches, leading to inaccuracies during the reconstruction process. The goal of the study presented here, is to reduce and further improve the computation accuracy of the reconstructed solution in a highly realistic scenario in the case of neuroimaging in preclinical mouse models.

  3. On the theory of pneumotransport of beads in cold neutron moderator of the IBR-2 reactor

    NASA Astrophysics Data System (ADS)

    Bulavin, M. V.; Kazakov, A. V.; Shabalin, E. P.

    2017-05-01

    The paper presents some aspects of pneumotransport theory of solid ball motion along a pipeline of complex geometry having application for the pelletized cold moderator of the IBR-2 reactor. Motion equations for a ball carrying by gas flow along a round tube both smooth and rough, are obtained. Aerodynamics forces and momentum of forces, acting on the ball depending on its velocity are defined on the base of numerical modeling of ball movement, and analytical simplified model of pneumotransport of balls along round tube is created. This model meets the demand for practical application as it shows satisfactory agreement with experimental modelling of ball movement in a glass tube. One of important results of the work is giving proofs of irregular movement of ball along a tube stipulated by roughness of the tube side.

  4. Diffusion of two molecular species in a crowded environment: theory and experiments.

    PubMed

    Fanelli, D; McKane, A J; Pompili, G; Tiribilli, B; Vassalli, M; Biancalani, T

    2013-08-01

    Diffusion of a two component fluid is studied in the framework of differential equations, but where these equations are systematically derived from a well-defined microscopic model. The model has a finite carrying capacity imposed upon it at the mesoscopic level and this is shown to lead to nonlinear cross diffusion terms that modify the conventional Fickean picture. After reviewing the derivation of the model, the experiments carried out to test the model are described. It is found that it can adequately explain the dynamics of two dense ink drops simultaneously evolving in a container filled with water. The experiment shows that molecular crowding results in the formation of a dynamical barrier that prevents the mixing of the drops. This phenomenon is successfully captured by the model. This suggests that the proposed model can be justifiably viewed as a generalization of standard diffusion to a multispecies setting, where crowding and steric interferences are taken into account.

  5. Solar-flare neutrons and gamma-rays

    NASA Technical Reports Server (NTRS)

    Murphy, R. J.; Ramaty, R.

    1984-01-01

    The numbers and spectra of the accelerated protons and nuclei that produce the neutrons and gamma-rays observed in solar flares are derived, and the results are compared with interplanetary observations of flare protons. The two most widely studied flare acceleration mechanisms, stochastic and diffusive shock acceleration, are discussed, and the arguments favoring the thick-target interaction model for neutron and gamma-ray production at the sun are briefly reviewed. The pertinent results of the theory of neutron and gamma-ray production are presented. The number and spectrum of the accelerated particles are derived from observations of nuclear deexcitation lines and the 2.223 MeV line from several flares. The June 21, 1980 and June 3, 1982 flares, from which a wealth of neutron, gamma-ray and energetic-particle data has recently become available, are discussed.

  6. Spectroscopic analyses of subluminous B stars: observational constraints for the theory of stellar evolution, pulsation, and diffusion

    NASA Astrophysics Data System (ADS)

    Edelmann, Heinz

    2003-06-01

    This thesis deals with quantitative spectroscopic analyses of large samples of subluminous B stars in order to find constraints the theory of stellar evolution, pulsation, and diffusion. Subluminous B stars, also known as subdwarf B (sdB) stars, are very important in several respects: They dominate the population of faint blue stars in high galactic latitudes, and are found both in the field and in globular clusters. Therefore, sdB stars are important to understand the structure and evolution of our galaxy. From the cosmological point of view, they are candidate progenitors of supernovae of type Ia due to their membership in close binary systems. In the context of stellar astrophysics, subdwarf B stars play an important role because several of them are discovered to show non-radial pulsations, which allows to probe their interior by asteroseismology. Last but not least, sdB stars show very peculiar element abundance patterns, probably caused by diffusion processes. Subluminous B stars are generally considered to be core helium-burning stars with extremely thin hydrogen envelopes (< 0.02M) and masses around 0.5M. In the Hertzsprung-Russell diagram they populate a very narrow area which lies on a blue-ward extension of the horizontal branch (HB), the so called "Extreme Horizontal Branch" (EHB). Due to their thin hydrogen-rich envelope, they cannot sustain a hydrogen-burning shell. This means that the sdB stars cannot ascend the asymptotic giant branch after the end of the helium-core burning, but should evolve directly to the white dwarf graveyard. However, according to standard stellar evolution theory, subdwarf B stars should not exist. Their evolution is still unclear and several scenarios are under debate. For all these investigations, knowledge of the stellar parameters (effective temperature, gravity and chemical composition) is very important to verify or discard theoretical models and predictions. Numerous observing runs have been performed mostly by myself

  7. Perforated diode neutron sensors

    NASA Astrophysics Data System (ADS)

    McNeil, Walter J.

    A novel design of neutron sensor was investigated and developed. The perforated, or micro-structured, diode neutron sensor is a concept that has the potential to enhance neutron sensitivity of a common solid-state sensor configuration. The common thin-film coated diode neutron sensor is the only semiconductor-based neutron sensor that has proven feasible for commercial use. However, the thin-film coating restricts neutron counting efficiency and severely limits the usefulness of the sensor. This research has shown that the perforated design, when properly implemented, can increase the neutron counting efficiency by greater than a factor of 4. Methods developed in this work enable detectors to be fabricated to meet needs such as miniaturization, portability, ruggedness, and adaptability. The new detectors may be used for unique applications such as neutron imaging or the search for special nuclear materials. The research and developments described in the work include the successful fabrication of variant perforated diode neutron detector designs, general explanations of fundamental radiation detector design (with added focus on neutron detection and compactness), as well as descriptive theory and sensor design modeling useful in predicting performance of these unique solid-state radiation sensors. Several aspects in design, fabrication, and operational performance have been considered and tested including neutron counting efficiency, gamma-ray response, perforation shapes and depths, and silicon processing variations. Finally, the successfully proven technology was applied to a 1-dimensional neutron sensor array system.

  8. Plasma radiation sources. Quasi-adiabatic theory and numerical modeling in the electro-diffusive approximation

    NASA Astrophysics Data System (ADS)

    Guillory, J. U.; Terry, R. E.

    1984-07-01

    This report describes work done under DNA Contract 001-79-C-0189 from February 1982 to June 1983, and some more recent work. Part 1 includes treatments of a simple zero-D implosion code, analytic but very approximate scaling laws for radiation, and a discussion of preliminary work on nonlinear field penetration of plasma. Part 2 contains a discussion of electrodiffusive 1D modeling of annular plasma implosions. The thermoelectrical field, its role in field penetrations, the nonlocal constraints required in field diffusion (and some arising from field diffusion), flux limits and the acceleration process for annular plasmas are discussed.

  9. The diffusion approximation and transport theory for cosmic rays in relativistic flows

    NASA Technical Reports Server (NTRS)

    Webb, G. M.

    1989-01-01

    Equations describing the transport of cosmic rays in relativistic flows in the diffusion approximation are obtained. The analysis is based on the zeroth, first, and second differential moment equations of the relativistic Boltzmann equation with a BGK collision term. A perturbation solution of the moment equations in the diffusion approximation yields both the co-moving frame particle current and viscous stresses. The resultant cosmic-ray continuity equation contains three readily recognized energy change terms: the adiabatic energy change term; the viscous shear energy change term; and a term proportional to the scalar product of the acceleration vector of the scattering frame and the heat flux.

  10. Diffusivity in turbulent fluid containing two dominant scales, and compressible shear layer according to a kinetic theory

    NASA Technical Reports Server (NTRS)

    Chung, P. M.

    1976-01-01

    The solution of the two nonequilibrium-degree kinetic equation was first determined for the effective length scale and turbulence energy for a spatially homogeneous turbulence field with two characteristic length scales, where the source for one family of eddies exists. This solution was applied to the evaluation of the eddy diffusivity in the combustion chamber of an internal combustion engine. The result was compared with another existing solution. This was carried out to demonstrate the feasibility of obtaining an effective length-scale equation within the context of the kinetic theory. A formulation and partial solution of the compressible plane shear layer are also presented.

  11. Diffusion in the presence of a local attracting factor: Theory and interdisciplinary applications

    NASA Astrophysics Data System (ADS)

    Veermäe, Hardi; Patriarca, Marco

    2017-06-01

    In many complex diffusion processes the drift of random walkers is not caused by an external force, as in the case of Brownian motion, but by local variations of fitness perceived by the random walkers. In this paper, a simple but general framework is presented that describes such a type of random motion and may be of relevance in different problems, such as opinion dynamics, cultural spreading, and animal movement. To this aim, we study the problem of a random walker in d dimensions moving in the presence of a local heterogeneous attracting factor expressed in terms of an assigned position-dependent "attractiveness function." At variance with standard Brownian motion, the attractiveness function introduced here regulates both the advection and diffusion of the random walker, thus providing testable predictions for a specific form of fluctuation-relations. We discuss the relation between the drift-diffusion equation based on the attractiveness function and that describing standard Brownian motion, and we provide some explicit examples illustrating its relevance in different fields, such as animal movement, chemotactic diffusion, and social dynamics.

  12. Specifying Theories of Developmental Dyslexia: A Diffusion Model Analysis of Word Recognition

    ERIC Educational Resources Information Center

    Zeguers, Maaike H. T.; Snellings, Patrick; Tijms, Jurgen; Weeda, Wouter D.; Tamboer, Peter; Bexkens, Anika; Huizenga, Hilde M.

    2011-01-01

    The nature of word recognition difficulties in developmental dyslexia is still a topic of controversy. We investigated the contribution of phonological processing deficits and uncertainty to the word recognition difficulties of dyslexic children by mathematical diffusion modeling of visual and auditory lexical decision data. The first study showed…

  13. Diffusion of Carbon Dioxide and Nitrogen in the Small-Pore Titanium Bis(phosphonate) Metal-Organic Framework MIL-91 (Ti): A Combination of Quasielastic Neutron Scattering Measurements and Molecular Dynamics Simulations.

    PubMed

    Pillai, Renjith Sasimohanan; Jobic, Hervé; Koza, Michael Marek; Nouar, Farid; Serre, Christian; Maurin, Guillaume; Ramsahye, Naseem Ahmed

    2017-07-10

    The diffusivity of CO2 and N2 in the small-pore titanium-based bis(phosphonate) metal-organic framework MIL-91(Ti) was explored by using a combination of quasielastic neutron scattering measurements and molecular dynamics simulations. These two techniques were used to determine the loading dependence of the self-diffusivity, corrected and transport diffusivities of these two gases to complement our previously reported thermodynamics study, which revealed that this material was a promising candidate for CO2 /N2 separation. The calculated and measured diffusivities of both gases were shown to be of an order of magnitude sufficiently high, from 10(-9) to 10(-10)  m(2)  s(-1) , and N2 diffused faster than CO2 through the small channel of MIL-91(Ti). Consequently, the separation process does not involve any kinetic-driven limitations. This study further revealed that the global diffusion mechanism involves motions of gases along the channels by a jump sequence, and the residence times for CO2 in the region close to the specific PO⋅⋅⋅H⋅⋅⋅N zwitterionic sites are much higher than those for N2 , which explains the faster diffusivity observed for N2 . © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Application of continuum percolation theory for modeling single- and two-phase characteristics of anisotropic carbon paper gas diffusion layers

    NASA Astrophysics Data System (ADS)

    Ghanbarian, Behzad; Cheng, Ping

    2016-03-01

    Percolation theory is used to model intrinsic and relative permeabilities as well as tortuosity in anisotropic carbon paper gas diffusion layers (GDL) and compared with existing results from lattice-Boltzmann (LB) simulations and experimental measurements. Although single- and two-phase characteristics of the carbon paper GDL are mainly affected by medium geometrical and topological properties, e.g., pore-size distribution, connectivity, and pore geometry, analyzing capillary pressure curves implies that the pore-size distribution of the carbon paper GDL is very narrow. This suggests that its effect on tortuosity and wetting- and nonwetting-phase relative permeabilities is trivial. However, integrated effects of pore geometry, surface area, connectivity, and tortuosity on intrinsic permeability might be substantial. Universal power laws from percolation theory predict the tortuosity-porosity and relative permeability-saturation curves accurately, indicating both characteristics not affected by the pore-size distribution. The permeability-porosity relationship, however, conforms to nonuniversality.

  15. A nonlinear theory of cosmic ray pitch angle diffusion in homogeneous magnetostatic turbulence

    NASA Technical Reports Server (NTRS)

    Goldstein, M. L.

    1975-01-01

    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 deg pitch angle in earlier work.

  16. Neutron-proton scattering at next-to-next-to-leading order in Nuclear Lattice Effective Field Theory

    DOE PAGES

    Alarcón, Jose Manuel; Du, Dechuan; Klein, Nico; ...

    2017-05-08

    Here, we present a systematic study of neutron-proton scattering in Nuclear Lattice Effective Field Theory (NLEFT), in terms of the computationally efficient radial Hamiltonian method. Our leading-order (LO) interaction consists of smeared, local contact terms and static one-pion exchange. We show results for a fully non-perturbative analysis up to next-to-next-to-leading order (NNLO), followed by a perturbative treatment of contributions beyond LO. The latter analysis anticipates practical Monte Carlo simulations of heavier nuclei. We explore how our results depend on the lattice spacing a, and estimate sources of uncertainty in the determination of the low-energy constants of the next-to-leading-order (NLO) two-nucleonmore » force. We give results for lattice spacings ranging from a = 1.97 fm down to a = 0.98 fm, and discuss the effects of lattice artifacts on the scattering observables. At a = 0.98 fm, lattice artifacts appear small, and our NNLO results agree well with the Nijmegen partial-wave analysis for S-wave and P-wave channels. We expect the peripheral partial waves to be equally well described once the lattice momenta in the pion-nucleon coupling are taken to coincide with the continuum dispersion relation, and higher-order (N3LO) contributions are included. Finally, we stress that for center-of-mass momenta below 100 MeV, the physics of the two-nucleon system is independent of the lattice spacing.« less

  17. Understanding the Adoption Process of National Security Technology: An Integration of Diffusion of Innovations and Volitional Behavior Theories.

    PubMed

    Iles, Irina A; Egnoto, Michael J; Fisher Liu, Brooke; Ackerman, Gary; Roberts, Holly; Smith, Daniel

    2017-03-01

    After the 9/11 terrorist attacks, the U.S. government initiated several national security technology adoption programs. The American public, however, has been skeptical about these initiatives and adoption of national security technologies has been mandated, rather than voluntary. We propose and test a voluntary behavioral intention formation model for the adoption of one type of new security technology: portable radiation detectors. Portable radiation detectors are an efficient way of detecting radiological and nuclear threats and could potentially prevent loss of life and damage to individuals' health. However, their functioning requires that a critical mass of individuals use them on a daily basis. We combine the explanatory advantages of diffusion of innovation with the predictive power of two volitional behavior frameworks: the theory of reasoned action and the health belief model. A large sample survey (N = 1,482) investigated the influence of factors identified in previous diffusion of innovation research on portable radiation detector adoption intention. Results indicated that nonfinancial incentives, as opposed to financial incentives, should be emphasized in persuasive communications aimed at fostering adoption. The research provides a new integration of diffusion of innovation elements with determinants of volitional behavior from persuasion literature, and offers recommendations on effective communication about new security technologies to motivate public adoption and enhance national safety. © 2017 Society for Risk Analysis.

  18. Application of the Poisson-Nernst-Planck theory with space-dependent diffusion coefficients to KcsA.

    PubMed

    Furini, Simone; Zerbetto, Francesco; Cavalcanti, Silvio

    2006-11-01

    The Poisson-Nernst-Planck electrodiffusion theory serves to compute charge fluxes and is here applied to the ion current through a protein channel. KcsA was selected as an example because of the abundance of experimental and theoretical data. The potassium channels MthK and KvAP were used as templates to define two open channel models for KcsA. Channel boundary surfaces and protein charge distributions were defined according to atomic radii and partial atomic charges. To establish the sensitivity of the results to these parameters, two different sets were used. Assigning the potassium diffusion coefficients equal to the value for free-diffusion in water (1.96 x 10(-9) m(2)/s), the computed currents overestimated the experimental data. Ion distributions inside the channel suggest that the overestimate is not due to an excess of charge shielding. A good agreement with the experimental data was achieved by reducing the potassium diffusion coefficient inside the channel to 1.96 x 10(-10) m(2)/s, a value of substantial motility but nonetheless in accord with the intuitive notion that the channel has a high affinity for the ions and therefore slows them down. These results are independent of the open channel model and the parameterization adopted for atomic radii and partial atomic charges. The method offers a reliable estimate of the channel current with low computational effort.

  19. Application of the Poisson-Nernst-Planck Theory with Space-Dependent Diffusion Coefficients to KcsA

    PubMed Central

    Furini, Simone; Zerbetto, Francesco; Cavalcanti, Silvio

    2006-01-01

    The Poisson-Nernst-Planck electrodiffusion theory serves to compute charge fluxes and is here applied to the ion current through a protein channel. KcsA was selected as an example because of the abundance of experimental and theoretical data. The potassium channels MthK and KvAP were used as templates to define two open channel models for KcsA. Channel boundary surfaces and protein charge distributions were defined according to atomic radii and partial atomic charges. To establish the sensitivity of the results to these parameters, two different sets were used. Assigning the potassium diffusion coefficients equal to the value for free-diffusion in water (1.96 × 10−9 m2/s), the computed currents overestimated the experimental data. Ion distributions inside the channel suggest that the overestimate is not due to an excess of charge shielding. A good agreement with the experimental data was achieved by reducing the potassium diffusion coefficient inside the channel to 1.96 × 10−10 m2/s, a value of substantial motility but nonetheless in accord with the intuitive notion that the channel has a high affinity for the ions and therefore slows them down. These results are independent of the open channel model and the parameterization adopted for atomic radii and partial atomic charges. The method offers a reliable estimate of the channel current with low computational effort. PMID:16877513

  20. A new iterated two-band diffusion equation: theory and its application.

    PubMed

    Shih, Arthur Chun-Chieh; Liao, Hong-Yuan Mark; Lu, Chun-Shien

    2003-01-01

    In this paper, we propose an iterated two-band filtering method to solve the selective image smoothing problem. We prove that a discrete computation step in an iterated nonlinear diffusion-based filtering algorithm is equivalent to a sequence of operations, including decomposition, regularization, and then reconstruction, in the proposed two-band filtering scheme. To correctly separate the high frequency components from the low frequency ones in the decomposition process, we adopt a dyadic wavelet-based approximation scheme. In the regularization process, we use a diffusivity function as a guide to retain useful data and suppress noises. Finally, the signal of the next stage, which is a "smoother" version of the signal at the previous stage, can be computed by reconstructing the decomposed low frequency component and the regularized high frequency component. Based on the proposed scheme, the smoothing operation can be applied to the correct targets. Experimental results show that our new approach is really efficient in noise removing.

  1. Reaction-diffusion theory in the presence of an attractive harmonic potential.

    PubMed

    Spendier, K; Sugaya, S; Kenkre, V M

    2013-12-01

    Problems involving the capture of a moving entity by a trap occur in a variety of physical situations, the moving entity being an electron, an excitation, an atom, a molecule, a biological object such as a receptor cluster, a cell, or even an animal such as a mouse carrying an epidemic. Theoretical considerations have almost always assumed that the particle motion is translationally invariant. We study here the case when that assumption is relaxed, in that the particle is additionally subjected to a harmonic potential. This tethering to a center modifies the reaction-diffusion phenomenon. Using a Smoluchowski equation to describe the system, we carry out a study which is explicit in one dimension but can be easily extended for arbitrary dimensions. Interesting features emerge depending on the relative location of the trap, the attractive center, and the initial placement of the diffusing particle.

  2. A free-boundary model of diffusive valley growth: theory and observation

    NASA Astrophysics Data System (ADS)

    Yi, Robert; Cohen, Yossi; Seybold, Hansjörg; Stansifer, Eric; McDonald, Robb; Mineev-Weinstein, Mark; Rothman, Daniel H.

    2017-06-01

    Valleys that form around a stream head often develop characteristic finger-like elevation contours. We study the processes involved in the formation of these valleys and introduce a theoretical model that indicates how shape may inform the underlying processes. We consider valley growth as the advance of a moving boundary travelling forward purely through linearly diffusive erosion, and we obtain a solution for the valley shape in three dimensions. Our solution compares well to the shape of slowly growing groundwater-fed valleys found in Bristol, Florida. Our results identify a new feature in the formation of groundwater-fed valleys: a spatially variable diffusivity that can be modelled by a fixed-height moving boundary.

  3. Relationships between diffuse reflectance and vegetation canopy variables based on the radiative transfer theory

    NASA Technical Reports Server (NTRS)

    Park, J. K.; Deering, D. W.

    1981-01-01

    Out of the lengthy original expression of the diffuse reflectance formula, simple working equations were derived by employing characteristic parameters, which are independent of the canopy coverage and identifiable by field observations. The typical asymptotic nature of reflectance data that is usually observed in biomass studies was clearly explained. The usefulness of the simplified equations was demonstrated by the exceptionally close fit of the theoretical curves to two separately acquired data sets for alfalfa and shortgrass prairie canopies.

  4. Structural relaxation and diffusion in a model colloid-polymer mixture: dynamical density functional theory and simulation

    NASA Astrophysics Data System (ADS)

    Stopper, Daniel; Roth, Roland; Hansen-Goos, Hendrik

    2016-11-01

    Within the Asakura-Oosawa model, we study structural relaxation in mixtures of colloids and polymers subject to Brownian motion in the overdamped limit. We obtain the time evolution of the self and distinct parts of the van Hove distribution function G(r,t) by means of dynamical density functional theory (DDFT) using an accurate free-energy functional based on Rosenfeld’s fundamental measure theory. In order to remove unphysical interactions within the self part, we extend the recently proposed quenched functional framework (Stopper et al 2015 J. Chem. Phys. 143 181105) toward mixtures. In addition, we obtain results for the long-time self diffusion coefficients of colloids and polymers from dynamic Monte Carlo simulations, which we incorporate into the DDFT. From the resulting DDFT equations we calculate G(r, t), which we find to agree very well with our simulations. In particular, we examine the influence of polymers which are slow relative to the colloids—a scenario for which both DDFT and simulation show a significant peak forming at r  =  0 in the colloid-colloid distribution function, akin to experimental findings involving gelation of colloidal suspensions. Moreover, we observe that, in the presence of slow polymers, the long-time self diffusivity of the colloids displays a maximum at an intermediate colloid packing fraction. This behavior is captured by a simple semi-empirical formula, which provides an excellent description of the data.

  5. Unified Drift-Diffusion Theory for Transverse Spin Currents in Spin Valves, Domain Walls, and Other Textured Magnets

    NASA Astrophysics Data System (ADS)

    Petitjean, Cyril; Luc, David; Waintal, Xavier

    2012-09-01

    Spins transverse to the magnetization of a ferromagnet only survive over a short distance. We develop a drift-diffusion approach that captures the main features of transverse spin effects in systems with arbitrary spin textures (e.g., vortices and domain walls) and generalizes the Valet-Fert theory. In addition to the standard characteristic lengths (mean free path for majority and minority electrons, and spin diffusion length), the theory introduces two length scales, the transverse spin coherence length ℓ⊥ and the (Larmor) spin precession length ℓL. We show how ℓL and ℓ⊥ can be extracted from ab initio calculations or measured with giant magnetoresistance experiments. In long (adiabatic) domain walls, we provide an analytic formula that expresses the so-called “nonadiabatic” (or fieldlike) torque in terms of these length scales. However, this nonadiabatic torque is no longer a simple material parameter but depends on the actual spin texture: in thin (<10nm) domain walls, we observe very significant deviations from the adiabatic limit.

  6. Transport Corrections in Nodal Diffusion Codes for HTR Modeling

    SciTech Connect

    Abderrafi M. Ougouag; Frederick N. Gleicher

    2010-08-01

    The cores and reflectors of High Temperature Reactors (HTRs) of the Next Generation Nuclear Plant (NGNP) type are dominantly diffusive media from the point of view of behavior of the neutrons and their migration between the various structures of the reactor. This means that neutron diffusion theory is sufficient for modeling most features of such reactors and transport theory may not be needed for most applications. Of course, the above statement assumes the availability of homogenized diffusion theory data. The statement is true for most situations but not all. Two features of NGNP-type HTRs require that the diffusion theory-based solution be corrected for local transport effects. These two cases are the treatment of burnable poisons (BP) in the case of the prismatic block reactors and, for both pebble bed reactor (PBR) and prismatic block reactor (PMR) designs, that of control rods (CR) embedded in non-multiplying regions near the interface between fueled zones and said non-multiplying zones. The need for transport correction arises because diffusion theory-based solutions appear not to provide sufficient fidelity in these situations.

  7. Variational phase-space theory studies of silicon-atom diffusion on reconstructed Si(111)-(7 × 7) surfaces

    NASA Astrophysics Data System (ADS)

    Agrawal, Paras M.; Thompson, Donald L.; Raff, Lionel M.

    1989-11-01

    The dynamics of silicon-atom diffusion on a reconstructed Si(111)-(7×7) surface have been investigated using variational phase-space theory methods with a previously described [J. Chem. Phys. (to be published)] potential-energy surface. A four-layer lattice model of the Binnig et al. (7×7) reconstruction containing 291 atoms is employed for the surface. Canonical Markov walks with importance sampling incorporated are used to evaluate the flux across both right-circular and right-elliptical cylindrical dividing surfaces separating adsorption sites. This flux is minimized with respect to the parameters of the dividing surface to obtain the best estimate of the classical jump frequencies. The minimum jump frequencies so obtained are corrected for recrossings of the dividing surface by the calculation of trajectories that start from phase-space points obtained in the random walk that lie within a specified distance w of the dividing surface. The corrected jump frequencies are then used as input to a set of 225 diffential equations that describe the diffusion rates across the (7×7) surface. Diffusion coefficients D are computed from the slope of plots of the time variation of the root-mean-square displacements obtained from the solution of the rate equations. Arrhenius plots of results obtained at 300, 600, and 1000 K yield D=2.15×10-3 exp (-1.51 eV/kBT) cm2/s. The calculated activation energy of 1.51 eV is in excellent accord with the result obtained by Farrow from molecular-beam pyrolysis data on SiH4 deposition. An examination of the details of the diffusion shows that it is not isotropic on the (7×7) surface. We find that preferential directions of flow exist. These directions correspond to ``gateways'' at three of the four corners of the (7×7) unit cell. The results suggest that diffusion rates are a sensitive function of the geometry of the (7×7) reconstruction so that careful measurements of diffusion rates and associated activation energies may be able to

  8. Recent progress in the studies of neutron-rich and high-$Z$ systems within the covariant density functional theory

    SciTech Connect

    Afanasjev, Anatoli V.; Agbemava, S. E.; Ray, D.; Ring, P.

    2017-01-01

    Here, the analysis of statistical and systematic uncertainties and their propagation to nuclear extremes has been performed. Two extremes of nuclear landscape (neutron-rich nuclei and superheavy nuclei) have been investigated. For the first extreme, we focus on the ground state properties. For the second extreme, we pay a particular attention to theoretical uncertainties in the description of fission barriers of superheavy nuclei and their evolution on going to neutron-rich nuclei.

  9. Point defects and magnetic properties of neutron irradiated MgO single crystal

    NASA Astrophysics Data System (ADS)

    Cao, Mengxiong; Ma, Yaru; Wang, Xingyu; Ma, Chunlin; Zhou, Weiping; Wang, Xiaoxiong; Tan, Weishi; Du, Jun

    2017-05-01

    (100)-oriented MgO single crystals were irradiated to introduce point defects with different neutron doses ranging from 1.0×1016 to 1.0×1020 cm-2. The point defect configurations were studied with X-ray diffuse scattering and UV-Vis absorption spectra. The isointensity profiles of X-ray diffuse scattering caused by the cubic and double-force point defects in MgO were theoretically calculated based on the Huang scattering theory. The magnetic properties at different temperature were measured with superconducting quantum interference device (SQUID). The reciprocal space mappings (RSMs) of irradiated MgO revealed notable diffuse scattering. The UV-Vis spectra indicated the presence of O Frenkel defects in irradiated MgO. Neutron-irradiated MgO was diamagnetic at room temperature and became ferromagnetic at low temperature due to O Frenkel defects induced by neutron-irradiation.

  10. Correlated two-particle diffusion in dense colloidal suspensions at early times: Theory and comparison to experiment

    NASA Astrophysics Data System (ADS)

    Dell, Zachary E.; Tsang, Boyce; Jiang, Lingxiang; Granick, Steve; Schweizer, Kenneth S.

    2015-11-01

    The spatially resolved diffusive dynamic cross correlations of a pair of colloids in dense quasi-two-dimensional monolayers of identical particles are studied experimentally and theoretically at early times where motion is Fickian. In very dense systems where strong oscillatory equilibrium packing correlations are present, we find an exponential decay of the dynamic cross correlations on small and intermediate length scales. At large separations where structure becomes random, an apparent power law decay with an exponent of approximately -2.2 is observed. For a moderately dense suspension where local structural correlations are essentially absent, this same apparent power law decay is observed over all probed interparticle separations. A microscopic nonhydrodynamic theory is constructed for the dynamic cross correlations which is based on interparticle frictional effects and effective structural forces. Hydrodynamics enters only via setting the very short-time single-particle self-diffusion constant. No-adjustable-parameter quantitative predictions of the theory for the dynamic cross correlations are in good agreement with experiment over all length scales. The origin of the long-range apparent power law is the influence of the constraint of fixed interparticle separation on the amplitude of the mean square force exerted on the two tagged particles by the surrounding fluid. The theory is extended to study high-packing-fraction 3D hard sphere fluids. The same pattern of an oscillatory exponential form of the dynamic cross correlation function is predicted in the structural regime, but the long-range tail decays faster than in monolayers with an exponent of -3.

  11. Correlated two-particle diffusion in dense colloidal suspensions at early times: Theory and comparison to experiment.

    PubMed

    Dell, Zachary E; Tsang, Boyce; Jiang, Lingxiang; Granick, Steve; Schweizer, Kenneth S

    2015-11-01

    The spatially resolved diffusive dynamic cross correlations of a pair of colloids in dense quasi-two-dimensional monolayers of identical particles are studied experimentally and theoretically at early times where motion is Fickian. In very dense systems where strong oscillatory equilibrium packing correlations are present, we find an exponential decay of the dynamic cross correlations on small and intermediate length scales. At large separations where structure becomes random, an apparent power law decay with an exponent of approximately -2.2 is observed. For a moderately dense suspension where local structural correlations are essentially absent, this same apparent power law decay is observed over all probed interparticle separations. A microscopic nonhydrodynamic theory is constructed for the dynamic cross correlations which is based on interparticle frictional effects and effective structural forces. Hydrodynamics enters only via setting the very short-time single-particle self-diffusion constant. No-adjustable-parameter quantitative predictions of the theory for the dynamic cross correlations are in good agreement with experiment over all length scales. The origin of the long-range apparent power law is the influence of the constraint of fixed interparticle separation on the amplitude of the mean square force exerted on the two tagged particles by the surrounding fluid. The theory is extended to study high-packing-fraction 3D hard sphere fluids. The same pattern of an oscillatory exponential form of the dynamic cross correlation function is predicted in the structural regime, but the long-range tail decays faster than in monolayers with an exponent of -3.

  12. Optimal sparse solution for fluorescent diffuse optical tomography: theory and phantom experimental results

    NASA Astrophysics Data System (ADS)

    Mohajerani, Pouyan; Eftekhar, Ali A.; Huang, Jiandong; Adibi, Ali

    2007-04-01

    We present a method to accurately localize small fluorescent objects within the tissue using fluorescent diffuse optical tomography (FDOT). The proposed method exploits the localized or sparse nature of the fluorophores in the tissue as a priori information to considerably improve the accuracy of the reconstruction of fluorophore distribution. This is accomplished by minimizing a cost function that includes the L1 norm of the fluorophore distribution vector. Experimental results for a milk-based phantom using a fiber-based cw FDOT system demonstrate the capability of this method in accurately localizing small fluorescent objects deep in the phantom.

  13. Theory of finite disturbances in a centrifugal compression system with a vaneless radial diffuser

    NASA Technical Reports Server (NTRS)

    Moore, F. K.

    1990-01-01

    A previous small perturbation analysis of circumferential waves in circumferential compression systems, assuming inviscid flow, is shown to be consistent with observations that narrow diffusers are more stable than wide ones, when boundary layer displacement effect is included. The Moore-Greitzer analysis for finite strength transients containing both surge and rotating stall in axial machines is adapted for a centrifugal compression system. Under certain assumptions, and except for a new second order swirl, the diffuser velocity field, including resonant singularities, can be carried over from the previous inviscid linear analysis. Nonlinear transient equations are derived and applied in a simple example to show that throttling through a resonant value of flow coefficient must occur in a sudden surge-like drop, accompanied by a transient rotating wave. This inner solution is superseded by an outer surge response on a longer time scale. Surge may occur purely as result of circumferential wave resonance. Numerical results are shown for various parametric choices relating to throttle schedule and the characteristic slope. A number of circumferential modes considered simultaneously is briefly discussed.

  14. Computing the Dynamic Response of a Stratified Elastic Half Space Using Diffuse Field Theory

    NASA Astrophysics Data System (ADS)

    Sanchez-Sesma, F. J.; Perton, M.; Molina Villegas, J. C.

    2015-12-01

    The analytical solution for the dynamic response of an elastic half-space for a normal point load at the free surface is due to Lamb (1904). For a tangential force, we have Chaós (1960) formulae. For an arbitrary load at any depth within a stratified elastic half space, the resulting elastic field can be given in the same fashion, by using an integral representation in the radial wavenumber domain. Typically, computations use discrete wave number (DWN) formalism and Fourier analysis allows for solution in space and time domain. Experimentally, these elastic Greeńs functions might be retrieved from ambient vibrations correlations when assuming a diffuse field. In fact, the field could not be totally diffuse and only parts of the Green's functions, associated to surface or body waves, are retrieved. In this communication, we explore the computation of Green functions for a layered media on top of a half-space using a set of equipartitioned elastic plane waves. Our formalism includes body and surface waves (Rayleigh and Love waves). These latter waves correspond to the classical representations in terms of normal modes in the asymptotic case of large separation distance between source and receiver. This approach allows computing Green's functions faster than DWN and separating the surface and body wave contributions in order to better represent Green's function experimentally retrieved.

  15. A kinetic theory of diffusion in general relativity with cosmological scalar field

    SciTech Connect

    Calogero, Simone

    2011-11-01

    A new model to describe the dynamics of particles undergoing diffusion in general relativity is proposed. The evolution of the particle system is described by a Fokker-Planck equation without friction on the tangent bundle of spacetime. It is shown that the energy-momentum tensor for this matter model is not divergence-free, which makes it inconsistent to couple the Fokker-Planck equation to the Einstein equations. This problem can be solved by postulating the existence of additional matter fields in spacetime or by modifying the Einstein equations. The case of a cosmological scalar field term added to the left hand side of the Einstein equations is studied in some details. For the simplest cosmological model, namely the flat Robertson-Walker spacetime, it is shown that, depending on the initial value of the cosmological scalar field, which can be identified with the present observed value of the cosmological constant, either unlimited expansion or the formation of a singularity in finite time will occur in the future. Future collapse into a singularity also takes place for a suitable small but positive present value of the cosmological constant, in contrast to the standard diffusion-free scenario.

  16. A theory of synchrony by coupling through a diffusive chemical signal

    NASA Astrophysics Data System (ADS)

    Gou, Jia; Chiang, Wei-Yin; Lai, Pik-Yin; Ward, Michael J.; Li, Yue-Xian

    2017-01-01

    We formulate and analyze oscillatory dynamics associated with a model of dynamically active, but spatially segregated, compartments that are coupled through a chemical signal that diffuses in the bulk medium between the compartments. The coupling between each compartment and the bulk is due to both feedback terms to the compartmental dynamics and flux boundary conditions at the interface between the compartment and the bulk. Our coupled model consists of dynamically active compartments located at the two ends of a 1-D bulk region of spatial extent 2 L. The dynamics in the two compartments is modeled by Sel'kov kinetics, and the signaling molecule between the two-compartments is assumed to undergo both diffusion, with diffusivity D, and first-order, linear, bulk degradation. For the resulting PDE-ODE system, we construct a symmetric steady-state solution and analyze the stability of this solution to either in-phase synchronous or anti-phase synchronous perturbations about the midline x = L. The conditions for the onset of oscillatory dynamics, as obtained from a linearization of the steady-state solution, are studied using a winding number approach. Global branches of either in-phase or anti-phase periodic solutions, and their associated stability properties, are determined numerically. For the case of a linear coupling between the compartments and the bulk, with coupling strength β, a phase diagram, in the parameter space D versus β is constructed that shows the existence of a rather wide parameter regime where stable in-phase synchronized oscillations can occur between the two compartments. By using a Floquet-based approach, this analysis with linear coupling is then extended to determine Hopf bifurcation thresholds for a periodic chain of evenly-spaced dynamically active units. Finally, we consider one particular case of a nonlinear coupling between two active compartments and the bulk. It is shown that stable in-phase and anti-phase synchronous oscillations

  17. Response Matrix Solution Using Boundary Condition Perturbation Theory for the Diffusion Approximation

    SciTech Connect

    McKinley, M.S.; Rahnema, F.

    2002-06-26

    A second-order response matrix method is developed for solving the diffusion equation in a coarse-mesh grid. In this method, the problem domain is divided into a grid of coarse meshes (nodes) of the size of a fuel assembly. Then, by using the fact that all nodes have the same eigenvalue, an equation is developed for the node interface current to flux ratio. The fine-mesh solution in the domain is then obtained by evaluating perturbation expressions for the core eigenvalue and the flux with the node interface current to flux ratios and the precomputed Green's functions for the unique assemblies in the system. The Green's functions and the perturbation expressions for the eigenvalue and flux are based on a high-order boundary condition perturbation method developed recently. Two example problems are used to assess the accuracy of the new method.

  18. Spectral-spatial classification combined with diffusion theory based inverse modeling of hyperspectral images

    NASA Astrophysics Data System (ADS)

    Paluchowski, Lukasz A.; Bjorgan, Asgeir; Nordgaard, Hâvard B.; Randeberg, Lise L.

    2016-02-01

    Hyperspectral imagery opens a new perspective for biomedical diagnostics and tissue characterization. High spectral resolution can give insight into optical properties of the skin tissue. However, at the same time the amount of collected data represents a challenge when it comes to decomposition into clusters and extraction of useful diagnostic information. In this study spectral-spatial classification and inverse diffusion modeling were employed to hyperspectral images obtained from a porcine burn model using a hyperspectral push-broom camera. The implemented method takes advantage of spatial and spectral information simultaneously, and provides information about the average optical properties within each cluster. The implemented algorithm allows mapping spectral and spatial heterogeneity of the burn injury as well as dynamic changes of spectral properties within the burn area. The combination of statistical and physics informed tools allowed for initial separation of different burn wounds and further detailed characterization of the injuries in short post-injury time.

  19. Theory and simulation of diffusion-influenced, stochastically gated ligand binding to buried sites

    PubMed Central

    Barreda, Jorge L.; Zhou, Huan-Xiang

    2011-01-01

    We consider the diffusion-influenced rate coefficient of ligand binding to a site located in a deep pocket on a protein; the binding pocket is flexible and can reorganize in response to ligand entrance. We extend to this flexible protein-ligand system a formalism developed previously [A. M. Berezhkovskii, A, Szabo, and H.-X. Zhou, J. Chem. Phys. 135, 075103 (2011)10.1063/1.3609973] for breaking the ligand-binding problem into an exterior problem and an interior problem. Conformational fluctuations of a bottleneck or a lid and the binding site are modeled as stochastic gating. We present analytical and Brownian dynamics simulation results for the case of a cylindrical pocket containing a binding site at the bottom. Induced switch, whereby the conformation of the protein adapts to the incoming ligand, leads to considerable rate enhancement. PMID:22010732

  20. Perturbative diffusion theory formalism for interpreting temporal light intensity changes during laser interstitial thermal therapy.

    PubMed

    Chin, Lee C L; Whelan, William M; Vitkin, I Alex

    2007-03-21

    In an effort to understand dynamic optical changes during laser interstitial thermal therapy (LITT), we utilize the perturbative solution of the diffusion equation in heterogeneous media to formulate scattering weight functions for cylindrical line sources. The analysis explicitly shows how changes in detected interstitial light intensity are associated with the extent and location of the volume of thermal coagulation during treatment. Explanations for previously reported increases in optical intensity observed early during laser heating are clarified using the model and demonstrated with experimental measurements in ex vivo bovine liver tissue. This work provides an improved understanding of interstitial optical signal changes during LITT and indicates the sensitivity and potential of interstitial optical monitoring of thermal damage.

  1. Scaling theory for the anisotropic behavior of generalized diffusion-limited aggregation clusters in two dimensions

    NASA Astrophysics Data System (ADS)

    Matsushita, Mitsugu; Family, Fereydoon; Honda, Katsuya

    1987-10-01

    A scaling description of the crossover from isotropic to anisotropic cluster growth for ordinary diffusion-limited aggregation (DLA) in two dimensions developed recently by Family and Hentschel is extended to the generalized DLA or η model. The dependence of various exponents necessary to characterize the anisotropic growth of the local-growth probability exponent η of the generalized DLA is obtained explicitly. The η dependence of the exponent β describing the variation of the crossover mass Nc on the degree of symmetry m,Nc~mβ, is derived. The results indicate that the anisotropic star-shaped clusters can be easily observed for η>1, while their appearance is much more difficult for η<1. All our results are consistent with those of computer simulations reported so far.

  2. The role of fluid-wall interactions on confined liquid diffusion using Mori theory

    NASA Astrophysics Data System (ADS)

    Devi, Reena; Srivastava, Sunita; Tankeshwar, K.

    2015-07-01

    The dynamics of fluid confined in a nano-channel with smooth walls have been studied through velocity autocorrelation function within the memory function approach by incorporating the atomic level interactions of fluid with the confining wall. Expressions for the second and fourth sum rules of velocity autocorrelation have been derived for nano-channel which involves fluid-fluid and fluid-wall interactions. These expressions, in addition, involve pair correlation function and density profiles. The numerical contributions of fluid-wall interaction to sum rules are found to play a very significant role, specifically at smaller channel width. Results obtained for velocity autocorrelation and self-diffusion coefficient of a fluid confined to different widths of the nanochannel have been compared with the computer simulation results. The comparison shows a good agreement except when the width of the channel is of the order of two atomic diameters, where it becomes difficult to estimate sum rules involving the triplet correlation's contribution.

  3. Two-Dimensional Diffusion Theory Analysis of Reactivity Effects of a Fuel-Plate-Removal Experiment

    NASA Technical Reports Server (NTRS)

    Gotsky, Edward R.; Cusick, James P.; Bogart, Donald

    1959-01-01

    Two-dimensional two-group diffusion calculations were performed on the NASA reactor simulator in order to evaluate the reactivity effects of fuel plates removed successively from the center experimental fuel element of a seven- by three-element core loading at the Oak Ridge Bulk Shielding Facility. The reactivity calculations were performed by two methods: In the first, the slowing-down properties of the experimental fuel element were represented by its infinite media parameters; and, in the second, the finite size of the experimental fuel element was recognized, and the slowing-down properties of the surrounding core were attributed to this small region. The latter calculation method agreed very well with the experimented reactivity effects; the former method underestimated the experimental reactivity effects.

  4. Theory of thermal and charge transport in diffusive normal metal/superconductor junctions

    NASA Astrophysics Data System (ADS)

    Yokoyama, T.; Tanaka, Y.; Golubov, A. A.; Asano, Y.

    2005-12-01

    Thermal and charge transport in diffusive normal metal (DN)/insulator/ s -, d -, and p -wave superconductor junctions are studied based on the Usadel equation with the Nazarov’s generalized boundary condition. We derive a general expression of the thermal conductance in unconventional superconducting junctions. Thermal conductance, electric conductance of junctions and their Lorentz ratio are calculated as a function of resistance in DN, the Thouless energy, magnetic scattering rate in DN and transparency of the insulating barrier. We also discuss transport properties for various orientation angles between the normal to the interface and the crystal axis of superconductors. It is demonstrated that the proximity effect does not influence the thermal conductance while the midgap Andreev resonant states suppress it. Dependencies of the electrical and thermal conductance on temperature are sensitive to pairing symmetries and orientation angles. The results imply a possibility to distinguish one pairing symmetry from another based on the results of experimental observations.

  5. A sociological theory of the diffusion and social setting of opiate addiction.

    PubMed

    Richman, A; Dunham, H W

    1976-10-01

    The theory presented here is intended to apply to socially deprived areas where heroin addiction is endemic, narcotics are available, and adolescents are not naive about the consequences of heroin use. In such settings rapid epidemic changes occur in which within a short period of time large numbers are involved. The transition of heroin use is a conversion-type phemonenon which is facilitated by the basic belief system, the network of social circles and the social and psychological inducements for compliance.

  6. Investigation of condensed matter by means of elastic thermal-neutron scattering

    SciTech Connect

    Abov, Yu. G.; Dzheparov, F. S.; Elyutin, N. O.; Lvov, D. V. Tyulyusov, A. N.

    2016-07-15

    The application of elastic thermal-neutron scattering in investigations of condensed matter that were performed at the Institute for Theoretical and Experimental Physics is described. An account of diffraction studies with weakly absorbing crystals, including studies of the anomalous-absorption effect and coherent effects in diffuse scattering, is given. Particular attention is given to exposing the method of multiple small-angle neutron scattering (MSANS). It is shown how information about matter inhomogeneities can be obtained by this method on the basis of Molière’s theory. Prospects of the development of this method are outlined, and MSANS theory is formulated for a high concentration of matter inhomogeneities.

  7. Bridging the Research-to-Practice Gap in Autism Intervention: An Application of Diffusion of Innovation Theory

    PubMed Central

    Mandell, David S.

    2011-01-01

    There is growing evidence that efficacious interventions for autism are rarely adopted or successfully implemented in public mental health and education systems. We propose applying diffusion of innovation theory to further our understanding of why this is the case. We pose a practical set of questions that administrators face as they decide about the use of interventions. Using literature from autism intervention and dissemination science, we describe reasons why efficacious interventions for autism are rarely adopted, implemented, and maintained in community settings, all revolving around the perceived fit between the intervention and the needs and capacities of the setting. Finally, we suggest strategies for intervention development that may increase the probability that these interventions will be used in real-world settings. PMID:20717714

  8. Diffuse reflectance of the ocean - The theory of its augmentation by chlorophyll a fluorescence at 685 nm

    NASA Technical Reports Server (NTRS)

    Gordon, H. R.

    1979-01-01

    The radiative transfer equation is modified to include the effect of fluorescent substances and solved in the quasi-single scattering approximation for a homogeneous ocean containing fluorescent particles with wavelength independent quantum efficiency and a Gaussian shaped emission line. The results are applied to the in vivo fluorescence of chlorophyll a (in phytoplankton) in the ocean to determine if the observed quantum efficiencies are large enough to explain the enhancement of the ocean's diffuse reflectance near 685 nm in chlorophyll rich waters without resorting to anomalous dispersion. The computations indicate that the required efficiencies are sufficiently low to account completely for the enhanced reflectance. The validity of the theory is further demonstrated by deriving values for the upwelling irradiance attenuation coefficient at 685 nm which are in close agreement with the observations.

  9. Primary diffuse leptomeningeal gliosarcomatosis with a sphenoid/sellar mass: confirmation of the ectopic glial tissue theory?

    PubMed

    Dimou, James; Tsui, Alpha; Maartens, Nicholas F; King, James A J

    2011-05-01

    Gliosarcoma is a rare glioblastoma variant, classically arising in the cerebral hemispheres. We report a patient with primary diffuse leptomeningeal gliomatosis (PDLG) with a sphenoid sinus and sellar mass. An 84-year-old woman presented with progressive headache and right-sided visual failure, associated with ipsilateral oculomotor nerve palsy and left temporal field loss. Neuraxial MRI showed a large lesion within the sphenoid sinus and sella resulting in chiasmal compression, and diffuse cranial and spinal leptomeningeal enhancement. Endoscopic transphenoidal biopsy and debulking of the sphenosellar lesion was performed, and gliosarcoma was diagnosed on histopathological examination. The patient was palliated due to poor performance status. To our knowledge, this is the only report of gliosarcoma within the paranasal sinuses and the second report of PDLG where the histological analysis has confirmed gliosarcoma. We believe this adds significant weight to the theory that heterotopic nests of glial tissue, in this instance within the sphenoid or sella, are the putative origin of PDLG. Crown Copyright © 2010. Published by Elsevier Ltd. All rights reserved.

  10. Pulsation of λ Bootis stars: who wants to be a (non-)millionnaire interested in diffusion theories?

    NASA Astrophysics Data System (ADS)

    Matthews, Jaymie M.

    2002-02-01

    The lambda Bootis stars are globally 'normal' A-F stars which show abundance peculiarities for which two mechanisms have been mainly considered: diffusion combined with mass loss, and diffusion confined with accretion from the interstellar medium. The first theory implies ages for lambda Boo stars of at least 10^9 years, while the second cannot be effective if these objects are older than a few times 10^6 years. Preliminary photometric and spectroscopic variability surveys indicate that delta-Scuti-like pulsation occurs among about half of the lambda Boo class. The multiperiodic pulsators offer the prospect of applying asteroseismology to settle the age/origin debate. However, progress has been slow for the same reasons that confront attempts to model delta Scuti stars based on their eigenspectra. This frustration parallels that felt by many of us in our careers as poor astrophysicists, so I have incorporated into this paper a popular TV game show format to allow the reader to actively explore the problems while reading the Proceedings.

  11. Comparing Vibrationally Averaged Nuclear Shielding Constants by Quantum Diffusion Monte Carlo and Second-Order Perturbation Theory.

    PubMed

    Ng, Yee-Hong; Bettens, Ryan P A

    2016-03-03

    Using the method of modified Shepard's interpolation to construct potential energy surfaces of the H2O, O3, and HCOOH molecules, we compute vibrationally averaged isotropic nuclear shielding constants ⟨σ⟩ of the three molecules via quantum diffusion Monte Carlo (QDMC). The QDMC results are compared to that of second-order perturbation theory (PT), to see if second-order PT is adequate for obtaining accurate values of nuclear shielding constants of molecules with large amplitude motions. ⟨σ⟩ computed by the two approaches differ for the hydrogens and carbonyl oxygen of HCOOH, suggesting that for certain molecules such as HCOOH where big displacements away from equilibrium happen (internal OH rotation), ⟨σ⟩ of experimental quality may only be obtainable with the use of more sophisticated and accurate methods, such as quantum diffusion Monte Carlo. The approach of modified Shepard's interpolation is also extended to construct shielding constants σ surfaces of the three molecules. By using a σ surface with the equilibrium geometry as a single data point to compute isotropic nuclear shielding constants for each descendant in the QDMC ensemble representing the ground state wave function, we reproduce the results obtained through ab initio computed σ to within statistical noise. Development of such an approach could thereby alleviate the need for any future costly ab initio σ calculations.

  12. From Philharmonic Hall to number theory: The way to more diffusion

    NASA Astrophysics Data System (ADS)

    Schroeder, Manfred R.

    2005-09-01

    In September 1962, in the presence of Mrs. Jacqueline Kennedy, Philharmonic Hall in New York was inaugurated-the first building of the new Lincoln Center for the Performing Arts. To address the soon-apparent acoustic problems, Lincoln Center turned to Bell Laboratories for help, and I was asked to join a ``committee of experts,'' chaired by Vern O. Knudsen of UCLA. My work on Philharmonic Hall, assisted by B.S. Atal, G.M. Sessler, and J.E. West, and later, after my move to Göttingen, by my students D. Gottlob, F.K. Siebrasse, and U. Eysholdt, indicated a need for energetic early lateral sound. It was clear that better lateral diffusion could improve the acoustic quality and the feeling of ``envelopment'' by the sound. Knowing some Galois field mathematics, I lucked upon the design of diffusors which scattered incident waves into broad lateral patterns-but only for a single musical octave. Then, in 1977, during a celebration of the 200th anniversary of Gauss's birth, I heard a talk by André Weil on Gauss sums and quadratic residues and, in a flash, it became clear to me that diffusors based on quadratic residues were the answer to broadly scattering waves comprising many musical octaves.

  13. Influence of the boundary conditions on the accuracy of diffusion theory in frequency-resolved spectroscopy

    NASA Astrophysics Data System (ADS)

    Le Pommellec, Jean-Yves J.; L'Huillier, Jean-Pierre

    2003-10-01

    A detailed investigation of the use of time-resolved reflectance and frequency-resolved reflectance for the optical characterization of scattering medium such as breast tissues based on the diffusion equation has been performed. Two different boundary conditions were imposed at the air-tissue interface : the first use the" zero real surface" (ZRS) , the second refers to the " zero extrapolated surface" (ZES). To simplify the preliminary analysis, the tissues have been assimilated to a semi-infinite geometry or a slab sufficiently thick. Among the results, the computation showed that at low frequency approximation, the determination of the phase angle shift is independent of whatever boundary conditions is applied. Consequently breast tissue optical properties would be retrieved by means of frequency resolved data (modulation and phase) recorded at two different radial distances. For modulated light at f~20 MHz, and using a model accounting for simple ZRS formulation. Under thes approximations discrepancies are within 3% for a μa and 0.5% for μ's.

  14. Reaction–diffusion theory explains hypoxia and heterogeneous growth within microbial biofilms associated with chronic infections

    PubMed Central

    Stewart, Philip S; Zhang, Tianyu; Xu, Ruifang; Pitts, Betsey; Walters, Marshall C; Roe, Frank; Kikhney, Judith; Moter, Annette

    2016-01-01

    Reaction–diffusion models were applied to gain insight into the aspects of biofilm infection and persistence by comparing mathematical simulations with the experimental data from varied bacterial biofilms. These comparisons, including three in vitro systems and two clinical investigations of specimens examined ex vivo, underscored the central importance of concentration gradients of metabolic substrates and the resulting physiological heterogeneity of the microorganisms. Relatively simple one-dimensional and two-dimensional (2D) models captured the: (1) experimentally determined distribution of specific growth rates measured in Pseudomonas aeruginosa cells within sputum from cystic fibrosis patients; (2) pattern of relative growth rate within aggregates of streptococcal biofilm harboured in an endocarditis vegetation; (3) incomplete penetration of oxygen into a Pseudomonas aeruginosa biofilm under conditions of exposure to ambient air and also pure oxygen; (4) localisation of anabolic activity around the periphery of P. aeruginosa cell clusters formed in a flow cell and attribution of this pattern to iron limitation; (5) very low specific growth rates, as small as 0.025 h−1, in the interior of cell clusters within a Klebsiella pneumoniae biofilm in a complex 2D domain of variable cell density. PMID:28721248

  15. Reaction-diffusion theory explains hypoxia and heterogeneous growth within microbial biofilms associated with chronic infections.

    PubMed

    Stewart, Philip S; Zhang, Tianyu; Xu, Ruifang; Pitts, Betsey; Walters, Marshall C; Roe, Frank; Kikhney, Judith; Moter, Annette

    2016-01-01

    Reaction-diffusion models were applied to gain insight into the aspects of biofilm infection and persistence by comparing mathematical simulations with the experimental data from varied bacterial biofilms. These comparisons, including three in vitro systems and two clinical investigations of specimens examined ex vivo, underscored the central importance of concentration gradients of metabolic substrates and the resulting physiological heterogeneity of the microorganisms. Relatively simple one-dimensional and two-dimensional (2D) models captured the: (1) experimentally determined distribution of specific growth rates measured in Pseudomonas aeruginosa cells within sputum from cystic fibrosis patients; (2) pattern of relative growth rate within aggregates of streptococcal biofilm harboured in an endocarditis vegetation; (3) incomplete penetration of oxygen into a Pseudomonas aeruginosa biofilm under conditions of exposure to ambient air and also pure oxygen; (4) localisation of anabolic activity around the periphery of P. aeruginosa cell clusters formed in a flow cell and attribution of this pattern to iron limitation; (5) very low specific growth rates, as small as 0.025 h(-1), in the interior of cell clusters within a Klebsiella pneumoniae biofilm in a complex 2D domain of variable cell density.

  16. The role of fluid-wall interactions on confined liquid diffusion using Mori theory

    SciTech Connect

    Devi, Reena; Srivastava, Sunita; Tankeshwar, K.

    2015-07-14

    The dynamics of fluid confined in a nano-channel with smooth walls have been studied through velocity autocorrelation function within the memory function approach by incorporating the atomic level interactions of fluid with the confining wall. Expressions for the second and fourth sum rules of velocity autocorrelation have been derived for nano-channel which involves fluid-fluid and fluid-wall interactions. These expressions, in addition, involve pair correlation function and density profiles. The numerical contributions of fluid-wall interaction to sum rules are found to play a very significant role, specifically at smaller channel width. Results obtained for velocity autocorrelation and self-diffusion coefficient of a fluid confined to different widths of the nanochannel have been compared with the computer simulation results. The comparison shows a good agreement except when the width of the channel is of the order of two atomic diameters, where it becomes difficult to estimate sum rules involving the triplet correlation’s contribution.

  17. Molecular theory of the tilting transition in smectic liquid crystals with weak layer contraction and diffused cone orientational distribution

    NASA Astrophysics Data System (ADS)

    Osipov, Mikhail; Pająk, Grzegorz

    2012-02-01

    A molecular field theory of the smectic-A-smectic-C transition has been developed for smectics with a diffused cone orientational distribution of molecules (volcano-like distribution function) in the smectic-A phase and anomalously weak layer contraction in the smectic-C phase. Orientational order parameters and smectic layer spacing have been calculated numerically as functions of temperature and compared with the results obtained using a model with a standard Maier-Saupe-type distribution function that has been considered before. A molecular theory of the electroclinic effect in chiral smectics has also been developed using the recently proposed simple biaxial interaction potential. A comparison has been made between the absolute values and temperature variations of the electroclinic coefficient obtained using the volcano model, the model with Maier-Saupe-type distribution, and the orthodox cone model proposed by de Vries. It has been shown that the model with a conventional “sugar loaf” type orientational distribution function in the smectic-A phase is sufficient to describe the main properties of smectics with anomalously weak layer contraction.

  18. Neutron logging tool readings and neutron parameters of formations

    NASA Astrophysics Data System (ADS)

    Czubek, Jan A.

    1995-03-01

    A case history of the calibration of neutron porosity tools is given in the paper. The calibration of neutron porosity tools is one of the most difficult, complicated, and time consuming tasks in the well logging operations in geophysics. A semi empirical approach to this problem is given in the paper. It is based on the correlation of the tool readings observed in known environments with the apparent neutron parameters sensed by the tools. The apparent neutron parameters are functions of the true neutron parameters of geological formations and of the borehole material, borehole diameter, and the tool position inside the borehole. The true integral neutron transport parameters are obtained by the multigroup diffusion approximation for slowing down of neutrons and by one thermal neutron group for the diffusion. In the latter, the effective neutron temperature is taken into account. The problem of the thermal neutron absorption cross section of rocks is discussed in detail from the point of view of its importance for the well logging results and for the experimental techniques being used.

  19. Demonstration of three-dimensional deterministic radiation transport theory dose distribution analysis for boron neutron capture therapy.

    PubMed

    Nigg, D W; Randolph, P D; Wheeler, F J

    1991-01-01

    The Monte Carlo stochastic simulation technique has traditionally been the only well-recognized method for computing three-dimensional radiation dose distributions in connection with boron neutron capture therapy (BNCT) research. A deterministic approach to this problem would offer some advantages over the Monte Carlo method. This paper describes an application of a deterministic method to analytically simulate BNCT treatment of a canine head phantom using the epithermal neutron beam at the Brookhaven medical research reactor (BMRR). Calculations were performed with the TORT code from Oak Ridge National Laboratory (ORNL), an implementation of the discrete ordinates, or Sn method. Calculations were from first principles and used no empirical correction factors. The phantom surface was modeled by flat facets of approximately 1 cm2. The phantom interior was homogeneous. Energy-dependent neutron and photon scalar fluxes were calculated on a 32 x 16 x 22 mesh structure with 96 discrete directions in angular phase space. The calculation took 670 min on an Apollo DN10000 workstation. The results were subsequently integrated over energy to obtain full three-dimensional dose distributions. Isodose contours and depth-dose curves were plotted for several separate dose components of interest. Phantom measurements were made by measuring neutron activation (and therefore neutron flux) as a function of depth in copper-gold alloy wires that were inserted through catheters placed in holes drilled in the phantom. Measurements agreed with calculations to within about 15%. The calculations took about an order of magnitude longer than comparable Monte Carlo calculations but provided various conveniences, as well as a useful check.

  20. Statistical theory of diffusion in concentrated bcc and fcc alloys and concentration dependencies of diffusion coefficients in bcc alloys FeCu, FeMn, FeNi, and FeCr

    SciTech Connect

    Vaks, V. G.; Khromov, K. Yu. Pankratov, I. R.; Popov, V. V.

    2016-07-15

    The statistical theory of diffusion in concentrated bcc and fcc alloys with arbitrary pairwise interatomic interactions based on the master equation approach is developed. Vacancy–atom correlations are described using both the second-shell-jump and the nearest-neighbor-jump approximations which are shown to be usually sufficiently accurate. General expressions for Onsager coefficients in terms of microscopic interatomic interactions and some statistical averages are given. Both the analytical kinetic mean-field and the Monte Carlo methods for finding these averages are described. The theory developed is used to describe sharp concentration dependencies of diffusion coefficients in several iron-based alloy systems. For the bcc alloys FeCu, FeMn, and FeNi, we predict the notable increase of the iron self-diffusion coefficient with solute concentration c, up to several times, even though values of c possible for these alloys do not exceed some percent. For the bcc alloys FeCr at high temperatures T ≳ 1400 K, we show that the very strong and peculiar concentration dependencies of both tracer and chemical diffusion coefficients observed in these alloys can be naturally explained by the theory, without invoking exotic models discussed earlier.

  1. Strong electrolyte continuum theory solution for equilibrium profiles, diffusion limitation, and conductance in charged ion channels.

    PubMed Central

    Levitt, D G

    1985-01-01

    The solution for the ion flux through a membrane channel that incorporates the electrolyte nature of the aqueous solution is a difficult theoretical problem that, until now, has not been properly formulated. The difficulty arises from the complicated electrostatic problem presented by a high dielectric aqueous channel piercing a low dielectric lipid membrane. The problem is greatly simplified by assuming that the ratio of the dielectric constant of the water to that of the lipid is infinite. It is shown that this is a good approximation for most channels of biological interest. This assumption allows one to derive simple analytical expressions for the Born image potential and the potential from a fixed charge in the channel, and it leads to a differential equation for the potential from the background electrolyte. This leads to a rigorous solution for the ion flux or the equilibrium potential based on a combination of the Nernst-Planck equation and strong electrolyte theory (i.e., Gouy-Chapman or Debye-Huckel). This approach is illustrated by solving the system of equations for the specific case of a large channel containing fixed negative charges. The following characteristics of this channels are discussed: anion and mono- and divalent cation conductance, saturation of current with increasing concentration, current-voltage relationship, influence of location and valence of fixed charge, and interaction between ions. The qualitative behavior of this channel is similar to that of the acetylcholine receptor channel. PMID:2410048

  2. Using the Diffusion of Innovation Theory to Explain the Degree of English Teachers' Adoption of Interactive Whiteboards in the Modern Systems School in Jordan: A Case Study

    ERIC Educational Resources Information Center

    Jwaifell, Mustafa; Gasaymeh, Al-Mothana

    2013-01-01

    This study aimed to explain the use of interactive whiteboards (IWBs) by English female teachers in Modern Systems School in Jordan. Viewed from the lens of Rogers' Diffusion of Innovation Theory, the study examined and reported teachers' use of IWB and its features that have impact on their decisions to adopt it in Modern Systems School . The…

  3. Evaluating Students' Understanding of Kinetic Particle Theory Concepts Relating to the States of Matter, Changes of State and Diffusion: A Cross-National Study

    ERIC Educational Resources Information Center

    Treagust, David F.; Chandrasegaran, A. L.; Crowley, Julianne; Yung, Benny H. W.; Cheong, Irene P.-A.; Othman, Jazilah

    2010-01-01

    This paper reports on the understanding of three key conceptual categories relating to the kinetic particle theory: (1) intermolecular spacing in solids, liquids and gases, (2) changes of state and intermolecular forces and (3) diffusion in liquids and gases, amongst 148 high school students from Brunei, Australia, Hong Kong and Singapore using 11…

  4. Evaluating Students' Understanding of Kinetic Particle Theory Concepts Relating to the States of Matter, Changes of State and Diffusion: A Cross-National Study

    ERIC Educational Resources Information Center

    Treagust, David F.; Chandrasegaran, A. L.; Crowley, Julianne; Yung, Benny H. W.; Cheong, Irene P.-A.; Othman, Jazilah

    2010-01-01

    This paper reports on the understanding of three key conceptual categories relating to the kinetic particle theory: (1) intermolecular spacing in solids, liquids and gases, (2) changes of state and intermolecular forces and (3) diffusion in liquids and gases, amongst 148 high school students from Brunei, Australia, Hong Kong and Singapore using 11…

  5. Using Diffusion of Innovation Theory to Explain the Degree of Faculty Adoption of Web-Based Instruction in a Thai University

    ERIC Educational Resources Information Center

    Intharaksa, Usa

    2009-01-01

    Scope and method of study: Using the framework of Rogers's (1995) Diffusion of Innovation Theory, the purpose of the study is to examine the use of web-based instruction and faculty perceptions of web-based instruction in a Thai university. In this study, interviews with seven participants were used as the primary method to collect data.…

  6. Using Diffusion of Innovation Theory to Explain the Degree of Faculty Adoption of Web-Based Instruction in a Thai University

    ERIC Educational Resources Information Center

    Intharaksa, Usa

    2009-01-01

    Scope and method of study: Using the framework of Rogers's (1995) Diffusion of Innovation Theory, the purpose of the study is to examine the use of web-based instruction and faculty perceptions of web-based instruction in a Thai university. In this study, interviews with seven participants were used as the primary method to collect data.…

  7. 1,2,3-D Diffusion Depletion Multi-Group

    SciTech Connect

    Milgram, Mike

    1992-04-20

    CITATION is designed to solve problems using the finite difference representation of neutron diffusion theory, treating up to three space dimensions with arbitrary group to group scattering. X-y-z, theta-r-z, hexagonal z, and triagonal z geometries may be treated. Depletion problems may be solved and fuel managed for multi-cycle analysis. Extensive first order perturbation results may be obtained given microscopic data and nuclide concentrations. Statics problems may be solved and perturbation results obtained with microscopic data.

  8. Toward CH4 dissociation and C diffusion during Ni/Fe-catalyzed carbon nanofiber growth: A density functional theory study

    NASA Astrophysics Data System (ADS)

    Fan, Chen; Zhou, Xing-Gui; Chen, De; Cheng, Hong-Ye; Zhu, Yi-An

    2011-04-01

    First-principles calculations have been performed to investigate CH4 dissociation and C diffusion during the Ni/Fe-catalyzed growth of carbon nanofibers (CNFs). Two bulk models with different Ni to Fe molar ratios (1:1 and 2:1) are constructed, and x-ray diffraction (XRD) simulations are conducted to evaluate their reliability. With the comparison between the calculated and experimental XRD patterns, these models are found to be well suited to reproduce the crystalline structures of Ni/Fe bulk alloys. The calculations indicate the binding of the C1 derivatives to the Ni/Fe closest-packed surfaces is strengthened compared to that on Ni(111), arising from the upshift of the weighted d-band centers of catalyst surfaces. Then, the transition states for the four successive dehydrogenation steps in CH4 dissociation are located using the dimer method. It is found that the energy barriers for the first three steps are rather close on the alloyed Ni/Fe and Ni surfaces, while the activation energy for CH dissociation is substantially lowered with the introduction of Fe. The dissolution of the generated C from the surface into the bulk of the Ni/Fe alloys is thermodynamically favorable, and the diffusion of C through catalyst particles is hindered by the Fe component. With the combination of density functional theory calculations and kinetic analysis, the C concentration in catalyst particles is predicted to increase with the Fe content. Meanwhile, other experimental conditions, such as the composition of carbon-containing gases, feedstock partial pressure, and reaction temperature, are also found to play a key role in determining the C concentration in bulk metal, and hence the microstructures of generated CNFs.

  9. Surface diffusion and coverage effect of Li atom on graphene as studied by several density functional theory methods

    NASA Astrophysics Data System (ADS)

    Ji, Zhi; Contreras-Torres, Flavio F.; Jalbout, Abraham F.; Ramírez-Treviño, Alberto

    2013-11-01

    The adsorption of Li atom on graphene is examined using density functional theory methods. Three different adsorption sites are considered, including the on top of a carbon atom (OT), on top of a CC bond (Bri), and on top of a hexagon (Hol), as well as Li adsorbed at different coverage. The Hol site is found to be the most stable, followed by the Bri and OT sites. The order of stabilization is independent of coverage. The localization of Li-graphene interaction at all sites has reverse order with stabilization. The localization will cause different repulsive interaction between Li atoms which is believed to take responsibility for the difference between the charge transfer order and adsorption energy order of Li adsorption at all possible sites. Repulsive interaction also causes the decreasing of adsorption energies of Li at Hol site with increasing coverage, but the corresponding influence is bigger at low coverage range (0.020-0.056 monolayers) than that at high coverage range (0.056-0.250 monolayers). The trend of charge transfer and dipole moment with increasing coverage is also in agreement with that of adsorption energy. It is also found that the distance of Li above graphene will increase with increasing coverage, but a so-called "zigzag" curve appears, which exhibits an oscillatory behavior as a function of increasing coverage. The diffusion of Li atom on graphene is also studied. Li atom migrates from a Hol site to a neighboring Hol site through the Bri site between them is found to be the minimum energy path. Within the studied coverage range, the diffusion barrier decreases with increasing coverage which can be ascribed to the phenomenon of different repulsion interactions when Li atom adsorbs at different sites. The increasing coverage amplified the phenomenon.

  10. Organization-wide adoption of computerized provider order entry systems: a study based on diffusion of innovations theory.

    PubMed

    Rahimi, Bahlol; Timpka, Toomas; Vimarlund, Vivian; Uppugunduri, Srinivas; Svensson, Mikael

    2009-12-31

    Computerized provider order entry (CPOE) systems have been introduced to reduce medication errors, increase safety, improve work-flow efficiency, and increase medical service quality at the moment of prescription. Making the impact of CPOE systems more observable may facilitate their adoption by users. We set out to examine factors associated with the adoption of a CPOE system for inter-organizational and intra-organizational care. The diffusion of innovation theory was used to understand physicians' and nurses' attitudes and thoughts about implementation and use of the CPOE system. Two online survey questionnaires were distributed to all physicians and nurses using a CPOE system in county-wide healthcare organizations. The number of complete questionnaires analyzed was 134 from 200 nurses (67.0%) and 176 from 741 physicians (23.8%). Data were analyzed using descriptive-analytical statistical methods. More nurses (56.7%) than physicians (31.3%) stated that the CPOE system introduction had worked well in their clinical setting (P < 0.001). Similarly, more physicians (73.9%) than nurses (50.7%) reported that they found the system not adapted to their specific professional practice (P = < 0.001). Also more physicians (25.0%) than nurses (13.4%) stated that they did want to return to the previous system (P = 0.041). We found that in particular the received relative advantages of the CPOE system were estimated to be significantly (P < 0.001) higher among nurses (39.6%) than physicians (16.5%). However, physicians' agreements with the compatibility of the CPOE and with its complexity were significantly higher than the nurses (P < 0.001). Qualifications for CPOE adoption as defined by three attributes of diffusion of innovation theory were not satisfied in the study setting. CPOE systems are introduced as a response to the present limitations in paper-based systems. In consequence, user expectations are often high on their relative advantages as well as on a low level of

  11. Cooling of neutron stars

    NASA Technical Reports Server (NTRS)

    Pethick, C. J.

    1992-01-01

    It is at present impossible to predict the interior constitution of neutron stars based on theory and results from laboratory studies. It has been proposed that it is possible to obtain information on neutron star interiors by studying thermal radiation from their surfaces, because neutrino emission rates, and hence the temperature of the central part of a neutron star, depend on the properties of dense matter. The theory predicts that neutron stars cool relatively slowly if their cores are made up of nucleons, and cool faster if the matter is in an exotic state, such as a pion condensate, a kaon condensate, or quark matter. This view has recently been questioned by the discovery of a number of other processes that could lead to copious neutrino emission and rapid cooling.

  12. Cooling of neutron stars

    NASA Technical Reports Server (NTRS)

    Pethick, C. J.

    1992-01-01

    It is at present impossible to predict the interior constitution of neutron stars based on theory and results from laboratory studies. It has been proposed that it is possible to obtain information on neutron star interiors by studying thermal radiation from their surfaces, because neutrino emission rates, and hence the temperature of the central part of a neutron star, depend on the properties of dense matter. The theory predicts that neutron stars cool relatively slowly if their cores are made up of nucleons, and cool faster if the matter is in an exotic state, such as a pion condensate, a kaon condensate, or quark matter. This view has recently been questioned by the discovery of a number of other processes that could lead to copious neutrino emission and rapid cooling.

  13. A simple calculation of control assembly effectiveness in a liquid-metal fast breeder reactor by a transport-diffusion equivalence method

    SciTech Connect

    Benoist, P. ); Carta, M. ); Palmiotti, G. ); Salvatores, M. )

    1989-11-01

    A method to calculate the effectiveness of the control assembly in a fast neutron reactor is proposed. For each type of heterogeneous assembly (control or follower), a polar parameter, taking into account the assembly absorption and the axial leakage of neutrons inside the assembly, is defined. In a similar way, a bipolar parameter, taking into account the reaction of the assembly to a transverse flux gradient, is also defined. These two parameters, deduced from transport theory, are used to determine the absorption cross section and the diffusion coefficient of an equivalent homogeneous control or follower assembly. These new parameters are introduced in a one-group diffusion code, calculating the reactor as a whole with any number of control and follower assemblies. An approximate generalization to multigroup theory is proposed. Numerical comparisons show that this equivalent diffusion method gives results that are much closer to transport results than those obtained by the classical diffusion theory.

  14. Theory and use of GIRAFFE for analysis of decay characteristics of delayed-neutron precursors in an LMFBR

    SciTech Connect

    Gross, K. C.

    1980-07-01

    The application of the computer code GIRAFFE (General Isotope Release Analysis For Failed Elements) written in FORTRAN IV is described. GIRAFFE was designed to provide parameter estimates of the nonlinear discrete-measurement models that govern the transport and decay of delayed-neutron precursors in a liquid-metal fast breeder reactor (LMFBR). The code has been organized into a set of small, relatively independent and well-defined modules to facilitate modification and maintenance. The program logic, the numerical techniques, and the methods of solution used by the code are presented, and the functions of the MAIN program and of each subroutine are discussed.

  15. NEUTRON MEASURING METHOD AND APPARATUS

    DOEpatents

    Seaborg, G.T.; Friedlander, G.; Gofman, J.W.

    1958-07-29

    A fast neutron fission detecting apparatus is described consisting of a source of fast neutrons, an ion chamber containing air, two electrodes within the ion chamber in confronting spaced relationship, a high voltage potential placed across the electrodes, a shield placed about the source, and a suitable pulse annplifier and recording system in the electrode circuit to record the impulse due to fissions in a sannple material. The sample material is coated onto the active surface of the disc electrode and shielding means of a material having high neutron capture capabilities for thermal neutrons are provided in the vicinity of the electrodes and about the ion chamber so as to absorb slow neutrons of thermal energy to effectively prevent their diffusing back to the sample and causing an error in the measurement of fast neutron fissions.

  16. Diffusion in Coulomb crystals.

    PubMed

    Hughto, J; Schneider, A S; Horowitz, C J; Berry, D K

    2011-07-01

    Diffusion in Coulomb crystals can be important for the structure of neutron star crusts. We determine diffusion constants D from molecular dynamics simulations. We find that D for Coulomb crystals with relatively soft-core 1/r interactions may be larger than D for Lennard-Jones or other solids with harder-core interactions. Diffusion, for simulations of nearly perfect body-centered-cubic lattices, involves the exchange of ions in ringlike configurations. Here ions "hop" in unison without the formation of long lived vacancies. Diffusion, for imperfect crystals, involves the motion of defects. Finally, we find that diffusion, for an amorphous system rapidly quenched from Coulomb parameter Γ=175 to Coulomb parameters up to Γ=1750, is fast enough that the system starts to crystalize during long simulation runs. These results strongly suggest that Coulomb solids in cold white dwarf stars, and the crust of neutron stars, will be crystalline and not amorphous.

  17. Diffusion in Coulomb crystals

    SciTech Connect

    Hughto, J.; Schneider, A. S.; Horowitz, C. J.; Berry, D. K.

    2011-07-15

    Diffusion in Coulomb crystals can be important for the structure of neutron star crusts. We determine diffusion constants D from molecular dynamics simulations. We find that D for Coulomb crystals with relatively soft-core 1/r interactions may be larger than D for Lennard-Jones or other solids with harder-core interactions. Diffusion, for simulations of nearly perfect body-centered-cubic lattices, involves the exchange of ions in ringlike configurations. Here ions ''hop'' in unison without the formation of long lived vacancies. Diffusion, for imperfect crystals, involves the motion of defects. Finally, we find that diffusion, for an amorphous system rapidly quenched from Coulomb parameter {Gamma}=175 to Coulomb parameters up to {Gamma}=1750, is fast enough that the system starts to crystalize during long simulation runs. These results strongly suggest that Coulomb solids in cold white dwarf stars, and the crust of neutron stars, will be crystalline and not amorphous.

  18. A numerical theory of lattice gas and lattice Boltzmann methods in the computation of solutions to nonlinear advective-diffusive systems

    SciTech Connect

    Elton, A.B.H.

    1990-09-24

    A numerical theory for the massively parallel lattice gas and lattice Boltzmann methods for computing solutions to nonlinear advective-diffusive systems is introduced. The convergence theory is based on consistency and stability arguments that are supported by the discrete Chapman-Enskog expansion (for consistency) and conditions of monotonicity (in establishing stability). The theory is applied to four lattice methods: Two of the methods are for some two-dimensional nonlinear diffusion equations. One of the methods is for the one-dimensional lattice method for the one-dimensional viscous Burgers equation. And one of the methods is for a two-dimensional nonlinear advection-diffusion equation. Convergence is formally proven in the L{sub 1}-norm for the first three methods, revealing that they are second-order, conservative, conditionally monotone finite difference methods. Computational results which support the theory for lattice methods are presented. In addition, a domain decomposition strategy using mesh refinement techniques is presented for lattice gas and lattice Boltzmann methods. The strategy allows concentration of computational resources on regions of high activity. Computational evidence is reported for the strategy applied to the lattice gas method for the one-dimensional viscous Burgers equation. 72 refs., 19 figs., 28 tabs.

  19. Frequency-domain theory of laser infrared photothermal radiometric detection of thermal waves generated by diffuse-photon-density wave fields in turbid media.

    PubMed

    Mandelis, Andreas; Feng, Chris

    2002-02-01

    A three-dimensional theory of the frequency-domain thermal-wave field generated inside a turbid medium with optical and thermal properties of human tissue is presented. The optical source is treated as a three-dimensional harmonically modulated diffuse-photon-density wave (DPDW) field in the diffusion approximation of the radiative transfer theory. Unlike earlier Green-function-based theoretical models, exact boundary conditions are used based on the requirement that there should be no diffuse photon intensity entering the turbid medium from the outside. Explicit analytical expressions for the DPDW field and for the dependent thermal-wave field are obtained in the spatial Hankel-transform domain. The formalism is further extended to the calculation of the infrared photothermal radiometric signal arising from the nonradiatively generated thermal-wave distribution in turbid media with instantaneous nonradiative deexcitation as well as in media with nonzero fluorescence relaxation lifetimes. Numerical inversions have been performed and presented as examples of selected special cases of the theory. It is found that the present theory with exact DPDW-field boundary conditions is valid throughout the entire domain of the turbid medium, with the exception of the very near-surface ballistic photon "skin layer" (7-50 microm). Photothermal radiometric signals were found to be more reliably predicted than DPDW signals within this layer, due to the depth-integration nature of this detection methodology.

  20. Neutron Stars

    NASA Astrophysics Data System (ADS)

    van den Heuvel, Ed

    Radio pulsars are unique laboratories for a wide range of physics and astrophysics. Understanding how they are created, how they evolve and where we find them in the Galaxy, with or without binary companions, is highly constraining of theories of stellar and binary evolution. Pulsars' relationship with a recently discovered variety of apparently different classes of neutron stars is an interesting modern astrophysical puzzle which we consider in Part I of this review. Radio pulsars are also famous for allowing us to probe the laws of nature at a fundamental level. They act as precise cosmic clocks and, when in a binary system with a companion star, provide indispensable venues for precision tests of gravity. The different applications of radio pulsars for fundamental physics will be discussed in Part II. We finish by making mention of the newly discovered class of astrophysical objects, the Fast Radio Bursts, which may or may not be related to radio pulsars or neutron stars, but which were discovered in observations of the latter.