WorldWideScience

Sample records for matrix layer calculation

  1. Algorithm for calculating synthetic seismograms in a layered half-space with application of matrix impedance

    Science.gov (United States)

    Pavlov, V. M.

    2013-01-01

    A new algorithm is proposed for calculating the complete synthetic seismograms from a point source in the form of the sum of a single force and a dipole with an arbitrary seismic moment tensor in a plane layered medium composed of homogenous elastic isotropic layers. Following the idea of (Alekseev and Mikhailenko, 1978), an artificial cylindrical boundary is introduced, on which the boundary conditions are specified. For this modified problem, the exact solution (in terms of the displacements and stresses on the horizontal plane areal element) in the frequency domain is derived and substantiated. The unknown depth-dependent coefficients form the motion-stress vector, whose components satisfy the known system of ordinary differential equations. This system is solved by the method that involves the matrix impedance and propagator for the vector of motion, as previously suggested by the author in (Pavlov, 2009). In relation to the initial problem, the reflections from the artificial boundary are noise, which, to a certain degree, can be suppressed by selecting a long enough distance to this boundary and owing to the presence of a purely imaginary addition to the frequency. The algorithm is not constrained by the thickness of the layers, is applicable for any frequency range, and is suitable for computing the static offset.

  2. Hybrid transfer-matrix FDTD method for layered periodic structures.

    Science.gov (United States)

    Deinega, Alexei; Belousov, Sergei; Valuev, Ilya

    2009-03-15

    A hybrid transfer-matrix finite-difference time-domain (FDTD) method is proposed for modeling the optical properties of finite-width planar periodic structures. This method can also be applied for calculation of the photonic bands in infinite photonic crystals. We describe the procedure of evaluating the transfer-matrix elements by a special numerical FDTD simulation. The accuracy of the new method is tested by comparing computed transmission spectra of a 32-layered photonic crystal composed of spherical or ellipsoidal scatterers with the results of direct FDTD and layer-multiple-scattering calculations.

  3. Numericware i: Identical by State Matrix Calculator

    Directory of Open Access Journals (Sweden)

    Bongsong Kim

    2017-02-01

    Full Text Available We introduce software, Numericware i, to compute identical by state (IBS matrix based on genotypic data. Calculating an IBS matrix with a large dataset requires large computer memory and takes lengthy processing time. Numericware i addresses these challenges with 2 algorithmic methods: multithreading and forward chopping. The multithreading allows computational routines to concurrently run on multiple central processing unit (CPU processors. The forward chopping addresses memory limitation by dividing a dataset into appropriately sized subsets. Numericware i allows calculation of the IBS matrix for a large genotypic dataset using a laptop or a desktop computer. For comparison with different software, we calculated genetic relationship matrices using Numericware i, SPAGeDi, and TASSEL with the same genotypic dataset. Numericware i calculates IBS coefficients between 0 and 2, whereas SPAGeDi and TASSEL produce different ranges of values including negative values. The Pearson correlation coefficient between the matrices from Numericware i and TASSEL was high at .9972, whereas SPAGeDi showed low correlation with Numericware i (.0505 and TASSEL (.0587. With a high-dimensional dataset of 500 entities by 10 000 000 SNPs, Numericware i spent 382 minutes using 19 CPU threads and 64 GB memory by dividing the dataset into 3 pieces, whereas SPAGeDi and TASSEL failed with the same dataset. Numericware i is freely available for Windows and Linux under CC-BY 4.0 license at https://figshare.com/s/f100f33a8857131eb2db .

  4. Matrix model calculations beyond the spherical limit

    International Nuclear Information System (INIS)

    Ambjoern, J.; Chekhov, L.; Kristjansen, C.F.; Makeenko, Yu.

    1993-01-01

    We propose an improved iterative scheme for calculating higher genus contributions to the multi-loop (or multi-point) correlators and the partition function of the hermitian one matrix model. We present explicit results up to genus two. We develop a version which gives directly the result in the double scaling limit and present explicit results up to genus four. Using the latter version we prove that the hermitian and the complex matrix model are equivalent in the double scaling limit and that in this limit they are both equivalent to the Kontsevich model. We discuss how our results away from the double scaling limit are related to the structure of moduli space. (orig.)

  5. A J matrix engine for density functional theory calculations

    International Nuclear Information System (INIS)

    White, C.A.; Head-Gordon, M.

    1996-01-01

    We introduce a new method for the formation of the J matrix (Coulomb interaction matrix) within a basis of Cartesian Gaussian functions, as needed in density functional theory and Hartree endash Fock calculations. By summing the density matrix into the underlying Gaussian integral formulas, we have developed a J matrix open-quote open-quote engine close-quote close-quote which forms the exact J matrix without explicitly forming the full set of two electron integral intermediates. Several precomputable quantities have been identified, substantially reducing the number of floating point operations and memory accesses needed in a J matrix calculation. Initial timings indicate a speedup of greater than four times for the (pp parallel pp) class of integrals with speedups increasing to over ten times for (ff parallel ff) integrals. copyright 1996 American Institute of Physics

  6. Direct calculation of off-diagonal matrix elements

    International Nuclear Information System (INIS)

    Killingbeck, J P; Jolicard, G

    2011-01-01

    Gauss elimination is used in a sequence of calculations which give the squares of the off-diagonal matrix elements of x between quartic oscillator eigenstates, in a modification of the original sum rule approach of Tipping et al to the problem. New and more flexible methods are then devised and tested and are shown to permit the isolation and calculation of individual squared matrix elements of x and x 2 .

  7. Massively parallel sparse matrix function calculations with NTPoly

    Science.gov (United States)

    Dawson, William; Nakajima, Takahito

    2018-04-01

    We present NTPoly, a massively parallel library for computing the functions of sparse, symmetric matrices. The theory of matrix functions is a well developed framework with a wide range of applications including differential equations, graph theory, and electronic structure calculations. One particularly important application area is diagonalization free methods in quantum chemistry. When the input and output of the matrix function are sparse, methods based on polynomial expansions can be used to compute matrix functions in linear time. We present a library based on these methods that can compute a variety of matrix functions. Distributed memory parallelization is based on a communication avoiding sparse matrix multiplication algorithm. OpenMP task parallellization is utilized to implement hybrid parallelization. We describe NTPoly's interface and show how it can be integrated with programs written in many different programming languages. We demonstrate the merits of NTPoly by performing large scale calculations on the K computer.

  8. Convergent j-matrix calculation of electron-helium resonances

    International Nuclear Information System (INIS)

    Konovalov, D.A.; McCarthy, I.E.

    1994-12-01

    Resonance structures in n=2 and n=3 electron-helium excitation cross sections are calculated using the J-matrix method. The number of close-coupled helium bound and continuum states is taken to convergence, e.g. about 100 channels are coupled for each total spin and angular momentum. It is found that the present J-matrix results are in good shape agreement with recent 29-state R-matrix calculations. However the J-matrix absolute cross sections are slightly lower due to the influence of continuum channels included in the present method. Experiment and theory agree on the positions of n=2 and n=3 resonances. 22 refs., 1 tab.; 3 figs

  9. R-matrix calculations for few-quark bound states

    International Nuclear Information System (INIS)

    Shalchi, M.A.; Hadizadeh, M.R.

    2016-01-01

    The R-matrix method is implemented to study the heavy charm and bottom diquark, triquark, tetraquark, and pentaquarks in configuration space, as the bound states of quark-antiquark, diquark-quark, diquark-antidiquark, and diquark-antitriquark systems, respectively. The mass spectrum and the size of these systems are calculated for different partial wave channels. The calculated masses are compared with recent theoretical results obtained by other methods in momentum and configuration spaces and also by available experimental data. (orig.)

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

    International Nuclear Information System (INIS)

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

    1984-01-01

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

  11. Calculations of hadronic weak matrix elements: A status report

    International Nuclear Information System (INIS)

    Sharpe, S.R.

    1988-01-01

    I review the calculations of hadronic matrix elements of the weak Hamiltonian. My major emphasis is on lattice calculations. I discuss the application to weak decay constants (f/sub K/, f/sub D/, f/sub B/), K 0 /minus/ /bar K/sup 0// and B 0 /minus/ /bar B/sup 0// mixing, K → ππ decays, and the CP violation parameters ε and ε'. I close with speculations on future progress. 57 refs., 4 figs., 2 tabs

  12. Weighted Geometric Dilution of Precision Calculations with Matrix Multiplication

    Directory of Open Access Journals (Sweden)

    Chien-Sheng Chen

    2015-01-01

    Full Text Available To enhance the performance of location estimation in wireless positioning systems, the geometric dilution of precision (GDOP is widely used as a criterion for selecting measurement units. Since GDOP represents the geometric effect on the relationship between measurement error and positioning determination error, the smallest GDOP of the measurement unit subset is usually chosen for positioning. The conventional GDOP calculation using matrix inversion method requires many operations. Because more and more measurement units can be chosen nowadays, an efficient calculation should be designed to decrease the complexity. Since the performance of each measurement unit is different, the weighted GDOP (WGDOP, instead of GDOP, is used to select the measurement units to improve the accuracy of location. To calculate WGDOP effectively and efficiently, the closed-form solution for WGDOP calculation is proposed when more than four measurements are available. In this paper, an efficient WGDOP calculation method applying matrix multiplication that is easy for hardware implementation is proposed. In addition, the proposed method can be used when more than exactly four measurements are available. Even when using all-in-view method for positioning, the proposed method still can reduce the computational overhead. The proposed WGDOP methods with less computation are compatible with global positioning system (GPS, wireless sensor networks (WSN and cellular communication systems.

  13. Mueller matrix mapping of biological polycrystalline layers using reference wave

    Science.gov (United States)

    Dubolazov, A.; Ushenko, O. G.; Ushenko, Yu. O.; Pidkamin, L. Y.; Sidor, M. I.; Grytsyuk, M.; Prysyazhnyuk, P. V.

    2018-01-01

    The paper consists of two parts. The first part is devoted to the short theoretical basics of the method of differential Mueller-matrix description of properties of partially depolarizing layers. It was provided the experimentally measured maps of differential matrix of the 1st order of polycrystalline structure of the histological section of brain tissue. It was defined the statistical moments of the 1st-4th orders, which characterize the distribution of matrix elements. In the second part of the paper it was provided the data of statistic analysis of birefringence and dichroism of the histological sections of mice liver tissue (normal and with diabetes). It were defined the objective criteria of differential diagnostics of diabetes.

  14. Calculation of hadronic matrix elements using lattice QCD

    International Nuclear Information System (INIS)

    Gupta, R.

    1993-01-01

    The author gives a brief introduction to the scope of lattice QCD calculations in his effort to extract the fundamental parameters of the standard model. This goal is illustrated by two examples. First the author discusses the extraction of CKM matrix elements from measurements of form factors for semileptonic decays of heavy-light pseudoscalar mesons such as D → Keν. Second, he presents the status of results for the kaon B parameter relevant to CP violation. He concludes the talk with a short outline of his experiences with optimizing QCD codes on the CM5

  15. Calculation of hadronic matrix elements using lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Gupta, R.

    1993-08-01

    The author gives a brief introduction to the scope of lattice QCD calculations in his effort to extract the fundamental parameters of the standard model. This goal is illustrated by two examples. First the author discusses the extraction of CKM matrix elements from measurements of form factors for semileptonic decays of heavy-light pseudoscalar mesons such as D {yields} Ke{nu}. Second, he presents the status of results for the kaon B parameter relevant to CP violation. He concludes the talk with a short outline of his experiences with optimizing QCD codes on the CM5.

  16. Membranes having aligned 1-D nanoparticles in a matrix layer for improved fluid separation

    Science.gov (United States)

    Revanur, Ravindra; Lulevich, Valentin; Roh, Il Juhn; Klare, Jennifer E.; Kim, Sangil; Noy, Aleksandr; Bakajin, Olgica

    2015-12-22

    Membranes for fluid separation are disclosed. These membranes have a matrix layer sandwiched between an active layer and a porous support layer. The matrix layer includes 1-D nanoparticles that are vertically aligned in a porous polymer matrix, and which substantially extend through the matrix layer. The active layer provides species-specific transport, while the support layer provides mechanical support. A matrix layer of this type has favorable surface morphology for forming the active layer. Furthermore, the pores that form in the matrix layer tend to be smaller and more evenly distributed as a result of the presence of aligned 1-D nanoparticles. Improved performance of separation membranes of this type is attributed to these effects.

  17. Comparison of matrix exponential methods for fuel burnup calculations

    International Nuclear Information System (INIS)

    Oh, Hyung Suk; Yang, Won Sik

    1999-01-01

    Series expansion methods to compute the exponential of a matrix have been compared by applying them to fuel depletion calculations. Specifically, Taylor, Pade, Chebyshev, and rational Chebyshev approximations have been investigated by approximating the exponentials of bum matrices by truncated series of each method with the scaling and squaring algorithm. The accuracy and efficiency of these methods have been tested by performing various numerical tests using one thermal reactor and two fast reactor depletion problems. The results indicate that all the four series methods are accurate enough to be used for fuel depletion calculations although the rational Chebyshev approximation is relatively less accurate. They also show that the rational approximations are more efficient than the polynomial approximations. Considering the computational accuracy and efficiency, the Pade approximation appears to be better than the other methods. Its accuracy is better than the rational Chebyshev approximation, while being comparable to the polynomial approximations. On the other hand, its efficiency is better than the polynomial approximations and is similar to the rational Chebyshev approximation. In particular, for fast reactor depletion calculations, it is faster than the polynomial approximations by a factor of ∼ 1.7. (author). 11 refs., 4 figs., 2 tabs

  18. Formulation and Characterization of Matrix and Triple-Layer matrix tablets for Controlled Delivery of Metoprolol tartrate

    OpenAIRE

    Izhar Ahmed Syed; Lakshmi Narsu Mangamoori; Yamsani Madhusudan Rao

    2011-01-01

    In the present study matrix and triple layer matrix tablets of metoprolol tartrate were formulated by using xanthan gum as the matrix forming agent and Sodium Carboxy Methyl Cellulose (Na CMC) as barrier layers. The prepared tablets were analysed for their hardness, friability, drug content and in-vitro drug release studies. Marked differences in dissolution characteristics of (M3) and (M3L3) were observed and showed a significant difference statistically. Mean dissolution time (MDT) for M3 a...

  19. DESIGN AND CALCULATION OF AERODROMECOAING WITH HEATED SURFACE LAYERS

    Directory of Open Access Journals (Sweden)

    Vadim G. Piskunov

    2009-04-01

    Full Text Available  The developed constructions with heated by surface layers for aerodromes and auto roads when developed composition of electroconductive concrete reinforced with chemical electrical conductive fibres being used was researched. The experimentally obtained characteristics of ended conductive concrete reinforced with fibers were presented. Calculation by developed heated construction of shell was made.

  20. Interactive boundary-layer calculations of a transonic wing flow

    Science.gov (United States)

    Kaups, Kalle; Cebeci, Tuncer; Mehta, Unmeel

    1989-01-01

    Results obtained from iterative solutions of inviscid and boundary-layer equations are presented and compared with experimental values. The calculated results were obtained with an Euler code and a transonic potential code in order to furnish solutions for the inviscid flow; they were interacted with solutions of two-dimensional boundary-layer equations having a strip-theory approximation. Euler code results are found to be in better agreement with the experimental data than with the full potential code, especially in the presence of shock waves, (with the sole exception of the near-tip region).

  1. Theoretical calculations on layered perovskites: implications for photocatalysis

    Directory of Open Access Journals (Sweden)

    Xiang Liu

    2014-12-01

    Full Text Available The application of first-principles calculations to the study of layered perovskites is reviewed here, with an emphasis on properties relevant to the use of these materials in photocatalysis. First, the accuracies of the theoretical methods in common use for the study of layered perovskites are compared. The main body of the article then reviews studies of the bulk atomic and electronic structures of pure and doped perovskites; first-principles thermodynamics studies; studies of surfaces and studies of adsorption on surfaces.

  2. Application of FIRE for the calculation of photon matrix elements

    Indian Academy of Sciences (India)

    to evaluate the two-loop Feynman diagrams for the photon matrix element of the ... sum of scalar Feynman integrals to a linear combination of a few master integrals. .... Then, FIRE is used to express these scalar integrals as a linear combi-.

  3. Reweighting QCD matrix-element and parton-shower calculations

    Energy Technology Data Exchange (ETDEWEB)

    Bothmann, Enrico; Schumann, Steffen [Universitaet Goettingen, II. Physikalisches Institut, Goettingen (Germany); Schoenherr, Marek [Universitaet Zuerich, Physik-Institut, Zuerich (Switzerland)

    2016-11-15

    We present the implementation and validation of the techniques used to efficiently evaluate parametric and perturbative theoretical uncertainties in matrix-element plus parton-shower simulations within the Sherpa event-generator framework. By tracing the full α{sub s} and PDF dependences, including the parton-shower component, as well as the fixed-order scale uncertainties, we compute variational event weights on-the-fly, thereby greatly reducing the computational costs to obtain theoretical-uncertainty estimates. (orig.)

  4. Transfer matrix approach for the Kerr and Faraday rotation in layered nanostructures.

    Science.gov (United States)

    Széchenyi, Gábor; Vigh, Máté; Kormányos, Andor; Cserti, József

    2016-09-21

    To study the optical rotation of the polarization of light incident on multilayer systems consisting of atomically thin conductors and dielectric multilayers we present a general method based on transfer matrices. The transfer matrix of the atomically thin conducting layer is obtained using the Maxwell equations. We derive expressions for the Kerr (Faraday) rotation angle and for the ellipticity of the reflected (transmitted) light as a function of the incident angle and polarization of the light. The method is demonstrated by calculating the Kerr (Faraday) angle for bilayer graphene in the quantum anomalous Hall state placed on the top of dielectric multilayers. The optical conductivity of the bilayer graphene is calculated in the framework of a four-band model.

  5. Transfer matrix approach for the Kerr and Faraday rotation in layered nanostructures

    International Nuclear Information System (INIS)

    Széchenyi, Gábor; Vigh, Máté; Cserti, József; Kormányos, Andor

    2016-01-01

    To study the optical rotation of the polarization of light incident on multilayer systems consisting of atomically thin conductors and dielectric multilayers we present a general method based on transfer matrices. The transfer matrix of the atomically thin conducting layer is obtained using the Maxwell equations. We derive expressions for the Kerr (Faraday) rotation angle and for the ellipticity of the reflected (transmitted) light as a function of the incident angle and polarization of the light. The method is demonstrated by calculating the Kerr (Faraday) angle for bilayer graphene in the quantum anomalous Hall state placed on the top of dielectric multilayers. The optical conductivity of the bilayer graphene is calculated in the framework of a four-band model. (paper)

  6. Improved SVR Model for Multi-Layer Buildup Factor Calculation

    International Nuclear Information System (INIS)

    Trontl, K.; Pevec, D.; Smuc, T.

    2006-01-01

    The accuracy of point kernel method applied in gamma ray dose rate calculations in shielding design and radiation safety analysis is limited by the accuracy of buildup factors used in calculations. Although buildup factors for single-layer shields are well defined and understood, buildup factors for stratified shields represent a complex physical problem that is hard to express in mathematical terms. The traditional approach for expressing buildup factors of multi-layer shields is through semi-empirical formulas obtained by fitting the results of transport theory or Monte Carlo calculations. Such an approach requires an ad-hoc definition of the fitting function and often results with numerous and usually inadequately explained and defined correction factors added to the final empirical formula. Even more, finally obtained formulas are generally limited to a small number of predefined combinations of materials within relatively small range of gamma ray energies and shield thicknesses. Recently, a new approach has been suggested by the authors involving one of machine learning techniques called Support Vector Machines, i.e., Support Vector Regression (SVR). Preliminary investigations performed for double-layer shields revealed great potential of the method, but also pointed out some drawbacks of the developed model, mostly related to the selection of one of the parameters describing the problem (material atomic number), and the method in which the model was designed to evolve during the learning process. It is the aim of this paper to introduce a new parameter (single material buildup factor) that is to replace the existing material atomic number as an input parameter. The comparison of two models generated by different input parameters has been performed. The second goal is to improve the evolution process of learning, i.e., the experimental computational procedure that provides a framework for automated construction of complex regression models of predefined

  7. Something different - caching applied to calculation of impedance matrix elements

    CSIR Research Space (South Africa)

    Lysko, AA

    2012-09-01

    Full Text Available of the multipliers, the approximating functions are used any required parameters, such as input impedance or gain pattern etc. The method is relatively straightforward but, especially for small to medium matrices, requires spending time on filling... of the computing the impedance matrix for the method of moments, or a similar method, such as boundary element method (BEM) [22], with the help of the flowchart shown in Figure 1. Input Parameters (a) Search the cached data for a match (b) A match found...

  8. QSL Squasher: A Fast Quasi-separatrix Layer Map Calculator

    Energy Technology Data Exchange (ETDEWEB)

    Tassev, Svetlin; Savcheva, Antonia, E-mail: svetlin.tassev@cfa.harvard.edu [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States)

    2017-05-10

    Quasi-Separatrix Layers (QSLs) are a useful proxy for the locations where current sheets can develop in the solar corona, and give valuable information about the connectivity in complicated magnetic field configurations. However, calculating QSL maps, even for two-dimensional slices through three-dimensional models of coronal magnetic fields, is a non-trivial task, as it usually involves tracing out millions of magnetic field lines with immense precision. Thus, extending QSL calculations to three dimensions has rarely been done until now. In order to address this challenge, we present QSL Squasher—a public, open-source code, which is optimized for calculating QSL maps in both two and three dimensions on graphics processing units. The code achieves large processing speeds for three reasons, each of which results in an order-of-magnitude speed-up. (1) The code is parallelized using OpenCL. (2) The precision requirements for the QSL calculation are drastically reduced by using perturbation theory. (3) A new boundary detection criterion between quasi-connectivity domains is used, which quickly identifies possible QSL locations that need to be finely sampled by the code. That boundary detection criterion relies on finding the locations of abrupt field-line length changes, which we do by introducing a new Field-line Length Edge (FLEDGE) map. We find FLEDGE maps useful on their own as a quick-and-dirty substitute for QSL maps. QSL Squasher allows construction of high-resolution 3D FLEDGE maps in a matter of minutes, which is two orders of magnitude faster than calculating the corresponding 3D QSL maps. We include a sample of calculations done using QSL Squasher to demonstrate its capabilities as a QSL calculator, as well as to compare QSL and FLEDGE maps.

  9. Emergy Algebra: Improving Matrix Methods for Calculating Tranformities

    Science.gov (United States)

    Transformity is one of the core concepts in Energy Systems Theory and it is fundamental to the calculation of emergy. Accurate evaluation of transformities and other emergy per unit values is essential for the broad acceptance, application and further development of emergy method...

  10. Automated calculation of matrix elements and physics motivated observables

    Science.gov (United States)

    Was, Z.

    2017-11-01

    The central aspect of my personal scientific activity, has focused on calculations useful for interpretation of High Energy accelerator experimental results, especially in a domain of precision tests of the Standard Model. My activities started in early 80’s, when computer support for algebraic manipulations was in its infancy. But already then it was important for my work. It brought a multitude of benefits, but at the price of some inconvenience for physics intuition. Calculations became more complex, work had to be distributed over teams of researchers and due to automatization, some aspects of the intermediate results became more difficult to identify. In my talk I will not be very exhaustive, I will present examples from my personal research only: (i) calculations of spin effects for the process e + e - → τ + τ - γ at Petra/PEP energies, calculations (with the help of the Grace system of Minami-tateya group) and phenomenology of spin amplitudes for (ii) e + e - → 4f and for (iii) e + e - → νeν¯eγγ processes, (iv) phenomenology of CP-sensitive observables for Higgs boson parity in H → τ + τ -, τ ± → ν2(3)π cascade decays.

  11. Convergent J-matrix calculation of the Poet-Temkin model of electron-hydrogen scattering

    International Nuclear Information System (INIS)

    Konovalov, D.A.; McCarthy, I.E.

    1994-01-01

    It is shown that the Poet-Temkin model of electron-hydrogen scattering could be solved to any required accuracy using the J-matrix method. The convergence in the basis size is achieved to an accuracy of better than 2% with the inclusion of 37 basis L 2 functions. Previously observed pseudoresonances in the J-matrix calculation naturally disappear with an increase in basis size. No averaging technique is necessary to smooth the convergent J-matrix results. (Author)

  12. Sliding wear resistance of metal matrix composite layers prepared by high power laser

    NARCIS (Netherlands)

    Ocelik, Vaclav; Matthews, D; de Hosson, Jeff

    2005-01-01

    Two laser surface engineering techniques, Laser Cladding and Laser Melt Injection (LMI), were used to prepare three different metal matrix composite layers with a thickness of about 1 mm and approximately 25-30% volume fraction of ceramic particles. SiC/Al-8Si, WC/Ti-6Al-4V and TiB2/Ti-6Al-4V layers

  13. Comparison between phase shift derived and exactly calculated nucleon--nucleon interaction matrix elements

    International Nuclear Information System (INIS)

    Gregersen, A.W.

    1977-01-01

    A comparison is made between matrix elements calculated using the uncoupled channel Sussex approach to second order in DWBA and matrix elements calculated using a square well potential. The square well potential illustrated the problem of the determining parameter independence balanced with the concept of phase shift difference. The super-soft core potential was used to discuss the systematics of the Sussex approach as a function of angular momentum as well as the relation between Sussex generated and effective interaction matrix elements. In the uncoupled channels the original Sussex method of extracting effective interaction matrix elements was found to be satisfactory. In the coupled channels emphasis was placed upon the 3 S 1 -- 3 D 1 coupled channel matrix elements. Comparison is made between exactly calculated matrix elements, and matrix elements derived using an extended formulation of the coupled channel Sussex method. For simplicity the potential used is a nonseparable cut-off oscillator. The eigenphases of this potential can be made to approximate the realistic nucleon--nucleon phase shifts at low energies. By using the cut-off oscillator test potential, the original coupled channel Sussex method of determining parameter independence was shown to be incapable of accurately reproducing the exact cut-off oscillator matrix elements. The extended Sussex method was found to be accurate to within 10 percent. The extended method is based upon more general coupled channel DWBA and a noninfinite oscillator wave function solution to the cut-off oscillator auxiliary potential. A comparison is made in the coupled channels between matrix elements generated using the original Sussex method and the extended method. Tables of matrix elements generated using the original uncoupled channel Sussex method and the extended coupled channel Sussex method are presented for all necessary angular momentum channels

  14. Bi-layered nanocomposite bandages for controlling microbial infections and overproduction of matrix metalloproteinase activity.

    Science.gov (United States)

    Anjana, J; Mohandas, Annapoorna; Seethalakshmy, S; Suresh, Maneesha K; Menon, Riju; Biswas, Raja; Jayakumar, R

    2018-04-15

    Chronic diabetic wounds is characterised by increased microbial contamination and overproduction of matrix metalloproteases that would degrade the extracellular matrix. A bi-layer bandage was developed, that promotes the inhibition of microbial infections and matrix metalloprotease (MMPs) activity. Bi-layer bandage containing benzalkonium chloride loaded gelatin nanoparticles (BZK GNPs) in chitosan-Hyaluronic acid (HA) as a bottom layer and sodium alendronate containing chitosan as top layer was developed. We hypothesized that the chitosan-gelatin top layer with sodium alendronate could inhibit the MMPs activity, whereas the chitosan-HA bottom layer with BZK GNPs (240±66nm) would enable the elimination of microbes. The porosity, swelling and degradation nature of the prepared Bi-layered bandage was studied. The bottom layer could degrade within 4days whereas the top layer remained upto 7days. The antimicrobial activity of the BZK NPs loaded bandage was determined using normal and clinical strains. Gelatin zymography shows that the proteolytic activity of MMP was inhibited by the bandage. Copyright © 2017 Elsevier B.V. All rights reserved.

  15. Calculation of total number of disintegrations after intake of radioactive nuclides using the pseudo inverse matrix

    International Nuclear Information System (INIS)

    Noh, Si Wan; Sol, Jeong; Lee, Jai Ki; Lee, Jong Il; Kim, Jang Lyul

    2012-01-01

    Calculation of total number of disintegrations after intake of radioactive nuclides is indispensable to calculate a dose coefficient which means committed effective dose per unit activity (Sv/Bq). In order to calculate the total number of disintegrations analytically, Birch all's algorithm has been commonly used. As described below, an inverse matrix should be calculated in the algorithm. As biokinetic models have been complicated, however, the inverse matrix does not exist sometime and the total number of disintegrations cannot be calculated. Thus, a numerical method has been applied to DCAL code used to calculate dose coefficients in ICRP publication and IMBA code. In this study, however, we applied the pseudo inverse matrix to solve the problem that the inverse matrix does not exist for. In order to validate our method, the method was applied to two examples and the results were compared to the tabulated data in ICRP publication. MATLAB 2012a was used to calculate the total number of disintegrations and exp m and p inv MATLAB built in functions were employed

  16. Treatment of pauli exclusion operator in G-matrix calculations for hypernuclei

    International Nuclear Information System (INIS)

    Kuo, T.T.S.; Hao, Jifa

    1995-01-01

    We discuss a matrix-inversion method for treating the Pauli exclusion operator Q in the hyperon-nucleon G-matrix equation for hypernuclei such as Λ 16 O. A model space consisted of shell-model wave functions is employed. We discuss that it is preferable to employ a free-particle spectrum for the intermediate states of the G matrix. This leads to the difficulty that the G-matrix intermediate states are plane waves and on this representation the Pauli operator Q has a rather complicated structure. A matrix-inversion method for over-coming this difficulty is examined. To implement this method it is necessary to employ a so-called n 3Λ truncation approximation. Numerical calculations using the Juelich B tilde and A tilde potentials have been performed to study the accuracy of this approximation. (author)

  17. Positron collisions with acetylene calculated using the R-matrix with pseudo-states method

    Science.gov (United States)

    Zhang, Rui; Galiatsatos, Pavlos G.; Tennyson, Jonathan

    2011-10-01

    Eigenphase sums, total cross sections and differential cross sections are calculated for low-energy collisions of positrons with C2H2. The calculations demonstrate that the use of appropriate pseudo-state expansions very significantly improves the representation of this process giving both realistic eigenphases and cross sections. Differential cross sections are strongly forward peaked in agreement with the measurements. These calculations are computationally very demanding; even with improved procedures for matrix diagonalization, fully converged calculations are too expensive with current computer resources. Nonetheless, the calculations show clear evidence for the formation of a virtual state but no indication that acetylene actually binds a positron at its equilibrium geometry.

  18. Calculating Relativistic Transition Matrix Elements for Hydrogenic Atoms Using Monte Carlo Methods

    Science.gov (United States)

    Alexander, Steven; Coldwell, R. L.

    2015-03-01

    The nonrelativistic transition matrix elements for hydrogen atoms can be computed exactly and these expressions are given in a number of classic textbooks. The relativistic counterparts of these equations can also be computed exactly but these expressions have been described in only a few places in the literature. In part, this is because the relativistic equations lack the elegant simplicity of the nonrelativistic equations. In this poster I will describe how variational Monte Carlo methods can be used to calculate the energy and properties of relativistic hydrogen atoms and how the wavefunctions for these systems can be used to calculate transition matrix elements.

  19. Formulation of bi-layer matrix tablets of tramadol hydrochloride: Comparison of rate retarding ability of the incorporated hydrophilic polymers.

    Science.gov (United States)

    Arif, Hasanul; Al-Masum, Abdullah; Sharmin, Florida; Reza, Selim; Sm Islam, Sm Ashraful

    2015-05-01

    Bi-layer tablets of tramadol hydrochloride were prepared by direct compression technique. Each tablet contains an instant release layer with a sustained release layer. The instant release layer was found to release the initial dose immediately within minutes. The instant release layer was combined with sustained release matrix made of varying quantity of Methocel K4M, Methocel K15MCR and Carbomer 974P. Bi-layer tablets were evaluated for various physical tests including weight variation, thickness and diameter, hardness and percent friability. Drug release from bi-layer tablet was studied in acidic medium and buffer medium for two and six hours respectively. Sustained release of tramadol hydrochloride was observed with a controlled fashion that was characteristic to the type and extent of polymer used. % Drug release from eight-hour dissolution study was fitted with several kinetic models. Mean dissolution time (MDT) and fractional dissolution values (T25%, T50% and T80%) were also calculated as well, to compare the retarding ability of the polymers. Methocel K15MCR was found to be the most effective in rate retardation of freely water-soluble tramadol hydrochloride compared to Methocel K4M and Capbomer 974P, when incorporated at equal ratio in the formulation.

  20. A parallel algorithm for Hamiltonian matrix construction in electron-molecule collision calculations: MPI-SCATCI

    Science.gov (United States)

    Al-Refaie, Ahmed F.; Tennyson, Jonathan

    2017-12-01

    Construction and diagonalization of the Hamiltonian matrix is the rate-limiting step in most low-energy electron - molecule collision calculations. Tennyson (1996) implemented a novel algorithm for Hamiltonian construction which took advantage of the structure of the wavefunction in such calculations. This algorithm is re-engineered to make use of modern computer architectures and the use of appropriate diagonalizers is considered. Test calculations demonstrate that significant speed-ups can be gained using multiple CPUs. This opens the way to calculations which consider higher collision energies, larger molecules and / or more target states. The methodology, which is implemented as part of the UK molecular R-matrix codes (UKRMol and UKRMol+) can also be used for studies of bound molecular Rydberg states, photoionization and positron-molecule collisions.

  1. Lattice calculation of hadronic weak matrix elements: the ΔI = 1/2 rule

    International Nuclear Information System (INIS)

    Bernard, C.

    1984-01-01

    A lattice Monte Carlo technique for calculating the matrix elements of weak operators is described. Emphasis is placed on the ΔI = 1/2 rule, which is such a large effect that the significant errors associated with current lattice methods (statistics, finite size, finite lattice spacing, extrapolations in quark mass, etc.) should not disguise the important qualitative features. A detailed exposition of the analytic bases for the calculation is given, and an attempt is made to avoid the questionable phenomenological assumptions (such as some of those inherent in the Penguin approach) which were necessary when matrix elements could not be calculated. The current state of the calculation-in-progress is described. This work is being done in collaboration with A. Soni, T. Draper, G. Hockney, and M. Rushton

  2. Calculation of One-dimensional Forward Modelling of Helicopter-borne Electromagnetic Data and a Sensitivity Matrix Using Fast Hankel Transforms

    Directory of Open Access Journals (Sweden)

    Abolfazl Asadian

    2014-06-01

    Full Text Available The helicopter-borne electromagnetic (HEM frequency-domain exploration method is an airborne electromagnetic (AEM technique that is widely used for vast and rough areas for resistivity imaging. The vast amount of digitized data flowing from the HEM method requires an efficient and accurate inversion algorithm. Generally, the inverse modelling of HEM data in the first step requires a precise and efficient technique provided by a forward modelling algorithm. The exact calculation of the sensitivity matrix or Jacobian is also of the utmost importance. As such, the main objective of this study is to design an efficient algorithm for the forward modelling of HEM frequency-domain data for the configuration of horizontal coplanar (HCP coils using fast Hankel transforms (FHTs. An attempt is also made to use an analytical approach to derive the required equations for the Jacobian matrix. To achieve these goals, an elaborated algorithm for the simultaneous calculation of the forward computation and sensitivity matrix is provided. Finally, using two synthetic models, the accuracy of the calculations of the proposed algorithm is verified. A comparison indicates that the obtained results of forward modelling are highly consistent with those reported in Simon et al. (2009 for a four-layer model. Furthermore, the comparison of the results for the sensitivity matrix for a two-layer model with those obtained from software is being used by the BGR Centre in Germany, showing that the proposed algorithm enjoys a high degree of accuracy in calculating this matrix.

  3. Use of shell model calculations in R-matrix studies of neutron-induced reactions

    International Nuclear Information System (INIS)

    Knox, H.D.

    1986-01-01

    R-matrix analyses of neutron-induced reactions for many of the lightest p-shell nuclei are difficult due to a lack of distinct resonance structure in the reaction cross sections. Initial values for the required R-matrix parameters, E,sub(lambda) and γsub(lambdac) for states in the compound system, can be obtained from shell model calculations. In the present work, the results of recent shell model calculations for the lithium isotopes have been used in R-matrix analyses of 6 Li+n and 7 Li+n reactions for E sub(n) 7 Li and 8 Li on the 6 Li+n and 7 Li+n reaction mechanisms and cross sections are discussed. (author)

  4. Direct calculation of resonance energies and widths from the poles of the multichannel T matrix

    International Nuclear Information System (INIS)

    Watson, D.K.

    1984-01-01

    A numerical method is developed to search the complex momentum plane for the poles of the multichannel T matrix. No resonance or continuum wave functions are calculated and no complex basis functions are required. The appropriate Green's function is constructed and used to enforce the asymptotic behavior. Results are obtained for a three-state model problem and compared with results from other techniques

  5. Roundtrip matrix method for calculating the leaky resonant modes of open nanophotonic structures

    DEFF Research Database (Denmark)

    de Lasson, Jakob Rosenkrantz; Kristensen, Philip Trøst; Mørk, Jesper

    2014-01-01

    We present a numerical method for calculating quasi-normal modes of open nanophotonic structures. The method is based on scattering matrices and a unity eigenvalue of the roundtrip matrix of an internal cavity, and we develop it in detail with electromagnetic fields expanded on Bloch modes...

  6. Evaluation of the streaming-matrix method for discrete-ordinates duct-streaming calculations

    International Nuclear Information System (INIS)

    Clark, B.A.; Urban, W.T.; Dudziak, D.J.

    1983-01-01

    A new deterministic streaming technique called the Streaming Matrix Hybrid Method (SMHM) is applied to two realistic duct-shielding problems. The results are compared to standard discrete-ordinates and Monte Carlo calculations. The SMHM shows promise as an alternative deterministic streaming method to standard discrete-ordinates

  7. In situ ceramic layer growth on coated fuel particles dispersed in a zirconium metal matrix

    Science.gov (United States)

    Terrani, K. A.; Silva, C. M.; Kiggans, J. O.; Cai, Z.; Shin, D.; Snead, L. L.

    2013-06-01

    The extent and nature of the chemical interaction between the outermost coating layer of coated fuel particles embedded in zirconium metal during fabrication of metal matrix microencapsulated fuels were examined. Various particles with outermost coating layers of pyrocarbon, SiC, and ZrC have been investigated in this study. ZrC-Zr interaction was the least substantial, while the PyC-Zr reaction can be exploited to produce a ZrC layer at the interface in an in situ manner. The thickness of the ZrC layer in the latter case can be controlled by adjusting the time and temperature during processing. The kinetics of ZrC layer growth is significantly faster from what is predicted using literature carbon diffusivity data in ZrC. SiC-Zr interaction is more complex and results in formation of various chemical phases in a layered aggregate morphology at the interface.

  8. Evaluation of fetal brain development by magnetic resonance imaging. Subependymal germinal matrix layer and cerebral ventricle

    International Nuclear Information System (INIS)

    Kinoshita, Yoshimasa; Yokota, Akira; Okudera, Toshio

    1999-01-01

    Three dimensional data of brain from the formalin-fixed fetuses were collected without isolation, by the 4.7 tesla super high magnetic field MRI and the developmental process of the cerebral parenchyma was studied by 3D images. Subjects were 13 fetal brain and MRI was performed using 3D-steady-state free precession sequence. The isolated brain is very soft and fragile and is deformed by its weight at the imaging. However 3D-MRI can be obtained without isolation, and the deformation is remarkably small. The subependymal germinal matrix layer did not be observed in 7 weeks-old fetus, appeared at 9 weeks-old and increased gradually. Then it rapidly reduced from 28 weeks-old. The volume calculated, from 3D-MRI, increased rapidly from 9 weeks-old to 23 weeks-old, and reached the maximum (2.346 mm 3 ) at 23 weeks-old. The relation between fetal ages and volume of cerebral ventricle also showed similar pattern. This method will be useful to examine the development of the fetal brain without any damage. (K.H.)

  9. General-transformation matrix for Dirac spinors and the calculation of spinorial amplitudes

    International Nuclear Information System (INIS)

    Nam, K.; Moravcsik, M.J.

    1983-01-01

    A general transformation matrix T(p's';p,s) is constructed which transforms a Dirac spinor psi(p,s) into another Dirac spinor psi(p',s') with arbitrarily given momenta and polarization states by expoloting the so-called Stech operator as one of generators for those transformations. This transformation matrix is then used in a calculation to yield the spinorial matrix element M = anti psi(p',s')GAMMApsi(p,s) for any spin polarization state. The final expressions of these matrix elements show the explicit structure of spin dependence for the process described by these spinorial amplitudes. The kinematical limiting cases such as very low energy or high energy of the various matrix elements can also be easily displayed. Our method is superior to the existing one in the following points. Since we have a well-defined transformation operator between two Dirac spinor states, we can evaluate the necessary phase factor of the matrix elements in an unambiguous way without introducing the coordinate system. This enables us to write down the Feynman amplitudes of complicated processes in any spin basis very easily in terms of previously calculated matrix elements of anti psiGAMMApsi which are building blocks of those Feynman amplitudes. The usefulness of the results is illustrated on Compton scattering and on the elastic scattering of two identical massive leptons where the phase factor is important. It is also shown that the Stech operator as a polarization operator is simply related to the operator K = #betta#(polarized μ . polarized L + 1)/2 which is often used in bound state problems

  10. R-matrix and RR-matrix calculations for cross sections for photoionization of outermost subshell in nobile gas atoms

    International Nuclear Information System (INIS)

    Tiwary, S.N.

    2000-02-01

    Photon impact integral ionization cross section (σ) as well as photoelectron asymmetry parameter (β) for the reactions hν+Ne(1s 2 2s 2 2p 6 ) → Ne + (1s 2 2s 2 2p 5 ) + e - , hν+Ar(1s 2 2s 2 2p 6 3s 2 3p 6 ) → Ar + (1s 2 2s 2 2p 6 3s 2 3p 5 ) + e - , hν+Kr(1s 2 2s 2 2p 6 3s 2 3p 6 3d 10 4s 2 4p 6 ) → Kr + (1s 2 2s 2 2p 6 3s 2 3p 6 3d 10 4s 2 4p 5 ) + e - and hν+Xe(1s 2 2s 2 2p 6 3s 2 3p 6 3d 10 4s 2 4p 6 4d 10 5s 2 5p 6 ) → Xe + (1s 2 2s 2 2p 6 3s 2 3p 6 3d 10 4s 2 4p 6 4d 10 5s 2 5p 5 ) + e - have been calculated in the L-S and j-j coupling schemes using Hartree-Fock (HF) wavefunctions within the reliable non-relativistic R-matrix as well as relativistic R-matrix (RR-matrix) methods in both the length and velocity gauges in the energy range of experimental data available. Comparison is made with all available experimental data as well as other theoretical results. Our present theoretical investigation clearly demonstrates that there is a good agreement between our present R-matrix results and RR-matrix results as well as with other results in the case of neon which reflects that the correlation and relativity are not important in this case, in the energy range of present consideration. Whereas in the case of xenon (Z=54), the independent-particle approximation completely breaks down, i.e., HF cross sections are both qualitatively as well as quantitatively incorrect in the entire energy range which exhibit that the multielectron correlation as well as relativity are both important but interchannel interactions are more important than the intrachannel interaction and relativity for obtaining high precision results. (author)

  11. Neutron-deuteron scattering calculations with W-matrix representation of the two-body input

    International Nuclear Information System (INIS)

    Bartnik, E.A.; Haberzettl, H.; Januschke, T.; Kerwath, U.; Sandhas, W.

    1987-05-01

    Employing the W-matrix representation of the partial-wave T matrix introduced by Bartnik, Haberzettl, and Sandhas, we show for the example of the Malfliet-Tjon potentials I and III that the single-term separable part of the W-matrix representation, when used as input in three-nucleon neutron-deuteron scattering calculations, is fully capable of reproducing the exact results obtained by Kloet and Tjon. This approximate two-body input not only satisfies the two-body off-shell unitarity relation but, moreover, it also contains a parameter which may be used in optimizing the three-body data. We present numerical evidence that there exists a variational (minimum) principle for the determination of the three-body binding energy which allows one to choose this parameter also in the absence of an exact reference calculation. Our results for neutron-deuteron scattering show that it is precisely this choice of the parameter which provides optimal scattering data. We conclude that the W-matrix approach, despite its simplicity, is a remarkably efficient tool for high-quality three-nucleon calculations. (orig.)

  12. Direct calculation of resonance energies and widths using an R-matrix approach

    International Nuclear Information System (INIS)

    Schneider, B.I.

    1981-01-01

    A modified R-matrix technique is presented which determines the eigenvalues and widths of resonant states by the direct diagonalization of a complex, non-Hermitian matrix. The method utilizes only real basis sets and requires a minimum of complex arithmetic. The method is applied to two problems, a set of coupled square wells and the Pi/sub g/ resonance of N 2 in the static-exchange approximation. The results of the calculation are in good agreement with other methods and converge very quickly with basis-set size

  13. Identity of the conjugate gradient and Lanczos algorithms for matrix inversion in lattice fermion calculations

    International Nuclear Information System (INIS)

    Burkitt, A.N.; Irving, A.C.

    1988-01-01

    Two of the methods that are widely used in lattice gauge theory calculations requiring inversion of the fermion matrix are the Lanczos and the conjugate gradient algorithms. Those algorithms are already known to be closely related. In fact for matrix inversion, in exact arithmetic, they give identical results at each iteration and are just alternative formulations of a single algorithm. This equivalence survives rounding errors. We give the identities between the coefficients of the two formulations, enabling many of the best features of them to be combined. (orig.)

  14. Reaction matrix calculation of 4He including Δ degrees of freedom

    International Nuclear Information System (INIS)

    Wakamatsu, Masashi.

    1979-06-01

    The effects of the Δ(3-3 resonance) components on the binding energy of 4 He are studied within the framework of the reaction matrix theory. In this approach, the Δ configurations in 4 He are introduced in terms of the NΔ transition potential by solving the reaction matrix equation and thus it goes beyond perturbation theory with the NΔ transition potential. Not only the two-body cluster energy but also the three-body cluster energy containing Δ configurations are calculated. (author)

  15. Ordered mixed-layer structures in the Mighei carbonaceous chondrite matrix

    Science.gov (United States)

    Mackinnon, I. D. R.

    1982-01-01

    High resolution transmission electron microscopy of the Mighei carbonaceous chondrite matrix has revealed the presence of a new mixed layer structure material. This mixed-layer material consists of an ordered arrangement of serpentine-type (S) and brucite-type (B) layers in the sequence SBBSBB. Electron diffraction and imaging techniques show that the basal periodicity is approximately 17 A. Discrete crystals of SBB-type material are typically curved, of small size (less than 1 micron) and show structural variations similar to the serpentine group minerals. Mixed-layer material also occurs in association with planar serpentine. Characteristics of SBB-type material are not consistent with known terrestrial mixed-layer clay minerals. Evidence for formation by a condensation event or by subsequent alteration of pre-existing material is not yet apparent.

  16. Investigation of Selective Laser Melting Surface Alloyed Aluminium Metal Matrix Dispersive Reinforced Layers

    Science.gov (United States)

    Kamburov, V. V.; Dimitrova, R. B.; Kandeva, M. K.; Sofronov, Y. P.

    2018-01-01

    The aim of the paper is to investigate the improvement of mechanical properties and in particular wear resistance of laser surface alloyed dispersive reinforced thin layers produced by selective laser melting (SLM) technology. The wear resistance investigation of aluminium matrix composite layers in the conditions of dry friction surface with abrasive particles and nanoindentation tests were carried out. The process parameters (as scan speed) and their impact on the wear resistant layers have been evaluated. The alloyed layers containing metalized SiC particles were studied by Optical and Scanning Electron Microscopy (SEM) and Energy Dispersive X-ray microanalysis (EDX). The obtained experimental results of the laser alloyed thin layers show significant development of their wear resistance and nanohardness due to the incorporated reinforced phase of electroless nickel coated SiC particles.

  17. Positron collisions with acetylene calculated using the R-matrix with pseudo-states method

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Rui; Galiatsatos, Pavlos G; Tennyson, Jonathan, E-mail: j.tennyson@ucl.ac.uk [Department of Physics and Astronomy, University College London, Gower St., London WC1E 6BT (United Kingdom)

    2011-10-14

    Eigenphase sums, total cross sections and differential cross sections are calculated for low-energy collisions of positrons with C{sub 2}H{sub 2}. The calculations demonstrate that the use of appropriate pseudo-state expansions very significantly improves the representation of this process giving both realistic eigenphases and cross sections. Differential cross sections are strongly forward peaked in agreement with the measurements. These calculations are computationally very demanding; even with improved procedures for matrix diagonalization, fully converged calculations are too expensive with current computer resources. Nonetheless, the calculations show clear evidence for the formation of a virtual state but no indication that acetylene actually binds a positron at its equilibrium geometry.

  18. A dielectric matrix calculation of the surface-plasmon energy for the silicon (100) surface

    International Nuclear Information System (INIS)

    Forsyth, A.J.; Smith, A.E.; Josefsson, T.W.

    1996-01-01

    Full text: As an extension of previous work, we present preliminary calculations for the dielectric properties of the silicon (100) surface. In particular, the |q|→0 and |q|=2π/a(1,0,0) surface loss function, and corresponding surface plasmon energies have been calculated within a simple model for the silicon surface. The results have been obtained from the Adler and Wiser dielectric matrix (DM). The bandstructure used for the calculation was based on the highly successful empirical pseudopotential method of Cohen and Chelikovsky. We have used a 59 plane wave basis for the bandstructure, and have chosen a DM size of 59 x 59. Results are compared and contrasted with volume plasmon calculations, free electron calculations and experiment

  19. Method of computer algebraic calculation of the matrix elements in the second quantization language

    International Nuclear Information System (INIS)

    Gotoh, Masashi; Mori, Kazuhide; Itoh, Reikichi

    1995-01-01

    An automated method by the algebraic programming language REDUCE3 for specifying the matrix elements expressed in second quantization language is presented and then applied to the case of the matrix elements in the TDHF theory. This program works in a very straightforward way by commuting the electron creation and annihilation operator (a † and a) until these operators have completely vanished from the expression of the matrix element under the appropriate elimination conditions. An improved method using singlet generators of unitary transformations in the place of the electron creation and annihilation operators is also presented. This improvement reduces the time and memory required for the calculation. These methods will make programming in the field of quantum chemistry much easier. 11 refs., 1 tab

  20. Inelastic plasmon and inter-band electron-scattering potentials for Si from dielectric matrix calculations

    International Nuclear Information System (INIS)

    Josefsson, T.W.; Smith, A.E.

    1994-01-01

    Inelastic scattering of electrons in a crystalline environment may be represented by a complex non-hermitian potential. Completed generalised expressions for this inelastic electron scattering potential matrix, including virtual inelastic scattering, are derived for outer-shell electron and plasmon excitations. The relationship between these expressions and the general anisotropic dielectric response matrix of the solid is discussed. These generalised expressions necessarily include the off-diagonal terms representing effects due to departure from translational invariance in the interaction. Results are presented for the diagonal back structure dependent inelastic and virtual inelastic scattering potentials for Si, from a calculation of the inverse dielectric matrix in the random phase approximation. Good agreement is found with experiment as a function of incident energies from 10 eV to 100 keV. Anisotropy effects and hence the interaction de localisation represented by the off-diagonal scattering potential terms, are found to be significant below 1 keV. 38 refs., 2 figs

  1. Layered double hydroxides/polymer thin films grown by matrix assisted pulsed laser evaporation

    Energy Technology Data Exchange (ETDEWEB)

    Birjega, R.; Matei, A.; Mitu, B.; Ionita, M.D.; Filipescu, M.; Stokker-Cheregi, F.; Luculescu, C.; Dinescu, M. [National Institute for Lasers, Plasma and Radiation Physics, 409 Atomistilor Str., 77125 Bucharest–Magurele (Romania); Zavoianu, R.; Pavel, O.D. [University of Bucharest, Faculty of Chemistry, Department of Chemical Technology and Catalysis, 4-12 Regina Elisabeta Bd., Bucharest (Romania); Corobea, M.C. [National R. and S. Institute for Chemistry and Petrochemistry, ICECHIM, 202 Splaiul Independentei Str., CP-35-274, 060021, Bucharest (Romania)

    2013-09-30

    Due to their highly tunable properties, layered double hydroxides (LDHs) are an emerging class of the favorably layered crystals used for the preparation of multifunctional polymer/layered crystal nanocomposites. In contrast to cationic clay materials with negatively charge layers, LDHs are the only host lattices with positively charged layers (brucite-like), with interlayer exchangeable anions and intercalated water. In this work, the deposition of thin films of Mg and Al based LDH/polymers nanocomposites by laser techniques is reported. Matrix assisted pulsed laser evaporation was the method used for thin films deposition. The Mg–Al LDHs capability to act as a host for polymers and to produce hybrid LDH/polymer films has been investigated. Polyethylene glycol with different molecular mass compositions and ethylene glycol were used as polymers. The structure and surface morphology of the deposited LDH/polymers films were examined by X-ray diffraction, Fourier transform infra-red spectroscopy, atomic force microscopy and scanning electron microscopy. - Highlights: • Hybrid composites deposited by matrix assisted pulsed laser evaporation (MAPLE). • Mg–Al layered double hydroxides (LDH) and polyethylene glycol (PEG) are used. • Mixtures of PEG1450 and LDH were deposited by MAPLE. • Deposited thin films preserve the properties of the starting material. • The film wettability can be controlled by the amount of PEG.

  2. Matrix Methods for Solving Hartree-Fock Equations in Atomic Structure Calculations and Line Broadening

    Directory of Open Access Journals (Sweden)

    Thomas Gomez

    2018-04-01

    Full Text Available Atomic structure of N-electron atoms is often determined by solving the Hartree-Fock equations, which are a set of integro-differential equations. The integral part of the Hartree-Fock equations treats electron exchange, but the Hartree-Fock equations are not often treated as an integro-differential equation. The exchange term is often approximated as an inhomogeneous or an effective potential so that the Hartree-Fock equations become a set of ordinary differential equations (which can be solved using the usual shooting methods. Because the Hartree-Fock equations are an iterative-refinement method, the inhomogeneous term relies on the previous guess of the wavefunction. In addition, there are numerical complications associated with solving inhomogeneous differential equations. This work uses matrix methods to solve the Hartree-Fock equations as an integro-differential equation. It is well known that a derivative operator can be expressed as a matrix made of finite-difference coefficients; energy eigenvalues and eigenvectors can be obtained by using linear-algebra packages. The integral (exchange part of the Hartree-Fock equation can be approximated as a sum and written as a matrix. The Hartree-Fock equations can be solved as a matrix that is the sum of the differential and integral matrices. We compare calculations using this method against experiment and standard atomic structure calculations. This matrix method can also be used to solve for free-electron wavefunctions, thus improving how the atoms and free electrons interact. This technique is important for spectral line broadening in two ways: it improves the atomic structure calculations, and it improves the motion of the plasma electrons that collide with the atom.

  3. Modelling and parallel calculation of a kinetic boundary layer

    International Nuclear Information System (INIS)

    Perlat, Jean Philippe

    1998-01-01

    This research thesis aims at addressing reliability and cost issues in the calculation by numeric simulation of flows in transition regime. The first step has been to reduce calculation cost and memory space for the Monte Carlo method which is known to provide performance and reliability for rarefied regimes. Vector and parallel computers allow this objective to be reached. Here, a MIMD (multiple instructions, multiple data) machine has been used which implements parallel calculation at different levels of parallelization. Parallelization procedures have been adapted, and results showed that parallelization by calculation domain decomposition was far more efficient. Due to reliability issue related to the statistic feature of Monte Carlo methods, a new deterministic model was necessary to simulate gas molecules in transition regime. New models and hyperbolic systems have therefore been studied. One is chosen which allows thermodynamic values (density, average velocity, temperature, deformation tensor, heat flow) present in Navier-Stokes equations to be determined, and the equations of evolution of thermodynamic values are described for the mono-atomic case. Numerical resolution of is reported. A kinetic scheme is developed which complies with the structure of all systems, and which naturally expresses boundary conditions. The validation of the obtained 14 moment-based model is performed on shock problems and on Couette flows [fr

  4. Matrix-operator method for calculation of dynamics of intense beams of charged particles

    International Nuclear Information System (INIS)

    Kapchinskij, M.I.; Korenev, I.L.; Rinskij, L.A.

    1989-01-01

    Calculation algorithm for particle dynamics in high-current cyclic and linear accelerators is suggested. Particle movement in six-dimensional phase space is divided into coherent and incoherent components. Incoherent movement is described by envelope method; particle cluster is considered to be even-charged by tri-axial ellipsoid. Coherent movement is described in para-axial approximation; each structure element of the accelerator transport channel is characterized by six-dimensional matrix of phase coordinate transformation of cluster centre and by shift vector resulting from deviation of focusing element parameters from calculated values. Effect of space charge reflected forces is taken into account in the element matrix. Algorithm software is realized using well-known TRANSPORT program

  5. Reactor calculation in coarse mesh by finite element method applied to matrix response method

    International Nuclear Information System (INIS)

    Nakata, H.

    1982-01-01

    The finite element method is applied to the solution of the modified formulation of the matrix-response method aiming to do reactor calculations in coarse mesh. Good results are obtained with a short running time. The method is applicable to problems where the heterogeneity is predominant and to problems of evolution in coarse meshes where the burnup is variable in one same coarse mesh, making the cross section vary spatially with the evolution. (E.G.) [pt

  6. Multiphonon states in even-even spherical nuclei. Pt.1. Calculation of the overlap matrix

    International Nuclear Information System (INIS)

    Piepenbring, R.; Protasov, K.V.; Silvestre-Brac, B.

    1995-01-01

    The multiphonon method, previously developed for deformed nuclei is extended to the case of even-even spherical nuclei. Recursion formulae, well suited for numerical calculations are given for the overlap matrix elements. The method is illustrated for a single j-shell, where S-, D-, G-, .. phonons are introduced. In such an approach, the Pauli principle is fully and properly taken into account. ((orig.))

  7. MODELING OF INTERACTION LAYER GROWTH BETWEEN U-Mo PARTICLES AND AN Al MATRIX

    OpenAIRE

    YEON SOO KIM; G.L. HOFMAN; HO JIN RYU; JONG MAN PARK; A.B. ROBINSON; D.M. WACHS

    2013-01-01

    Interaction layer growth between U-Mo alloy fuel particles and Al in a dispersion fuel is a concern due to the volume expansion and other unfavorable irradiation behavior of the interaction product. To reduce interaction layer (IL) growth, a small amount of Si is added to the Al. As a result, IL growth is affected by the Si content in the Al matrix. In order to predict IL growth during fabrication and irradiation, empirical models were developed. For IL growth prediction during fabrication an...

  8. Fast readout logic interfacing a 256-pixel matrix of a dual-layer 3D device

    International Nuclear Information System (INIS)

    Gabrielli, A; Giorgi, F; Villa, M; Morsani, F

    2010-01-01

    A prototype of a 3D ASIC built up of a fast readout architecture, with sparsification capabilities, which interfaces with a matrix of a 256-pixel sensor, was recently submitted. The chosen technology is CMOS Chartered 130 nm as it is compatible with the Tezzaron facility to interconnect face-to-face two silicon wafers allowing for a vertical integration structure by means of through-silicon-vias. Particularly, the readout logic uses one layer that will be stacked on a sensor layer at the end of the fabrication process.

  9. Fast readout logic interfacing a 256-pixel matrix of a dual-layer 3D device

    Energy Technology Data Exchange (ETDEWEB)

    Gabrielli, A; Giorgi, F; Villa, M [INFN-Bologna and Physics Department, University of Bologna, Viale Berti Pichat, 6/2, 40127, Bologna (Italy); Morsani, F, E-mail: alessandro.gabrielli@bo.infn.i [INFN-Pisa and University of Pisa, Largo B. Pontecorvo, 3, 56127, Pisa (Italy)

    2010-07-15

    A prototype of a 3D ASIC built up of a fast readout architecture, with sparsification capabilities, which interfaces with a matrix of a 256-pixel sensor, was recently submitted. The chosen technology is CMOS Chartered 130 nm as it is compatible with the Tezzaron facility to interconnect face-to-face two silicon wafers allowing for a vertical integration structure by means of through-silicon-vias. Particularly, the readout logic uses one layer that will be stacked on a sensor layer at the end of the fabrication process.

  10. Effects of sample size on estimates of population growth rates calculated with matrix models.

    Directory of Open Access Journals (Sweden)

    Ian J Fiske

    Full Text Available BACKGROUND: Matrix models are widely used to study the dynamics and demography of populations. An important but overlooked issue is how the number of individuals sampled influences estimates of the population growth rate (lambda calculated with matrix models. Even unbiased estimates of vital rates do not ensure unbiased estimates of lambda-Jensen's Inequality implies that even when the estimates of the vital rates are accurate, small sample sizes lead to biased estimates of lambda due to increased sampling variance. We investigated if sampling variability and the distribution of sampling effort among size classes lead to biases in estimates of lambda. METHODOLOGY/PRINCIPAL FINDINGS: Using data from a long-term field study of plant demography, we simulated the effects of sampling variance by drawing vital rates and calculating lambda for increasingly larger populations drawn from a total population of 3842 plants. We then compared these estimates of lambda with those based on the entire population and calculated the resulting bias. Finally, we conducted a review of the literature to determine the sample sizes typically used when parameterizing matrix models used to study plant demography. CONCLUSIONS/SIGNIFICANCE: We found significant bias at small sample sizes when survival was low (survival = 0.5, and that sampling with a more-realistic inverse J-shaped population structure exacerbated this bias. However our simulations also demonstrate that these biases rapidly become negligible with increasing sample sizes or as survival increases. For many of the sample sizes used in demographic studies, matrix models are probably robust to the biases resulting from sampling variance of vital rates. However, this conclusion may depend on the structure of populations or the distribution of sampling effort in ways that are unexplored. We suggest more intensive sampling of populations when individual survival is low and greater sampling of stages with high

  11. Effects of sample size on estimates of population growth rates calculated with matrix models.

    Science.gov (United States)

    Fiske, Ian J; Bruna, Emilio M; Bolker, Benjamin M

    2008-08-28

    Matrix models are widely used to study the dynamics and demography of populations. An important but overlooked issue is how the number of individuals sampled influences estimates of the population growth rate (lambda) calculated with matrix models. Even unbiased estimates of vital rates do not ensure unbiased estimates of lambda-Jensen's Inequality implies that even when the estimates of the vital rates are accurate, small sample sizes lead to biased estimates of lambda due to increased sampling variance. We investigated if sampling variability and the distribution of sampling effort among size classes lead to biases in estimates of lambda. Using data from a long-term field study of plant demography, we simulated the effects of sampling variance by drawing vital rates and calculating lambda for increasingly larger populations drawn from a total population of 3842 plants. We then compared these estimates of lambda with those based on the entire population and calculated the resulting bias. Finally, we conducted a review of the literature to determine the sample sizes typically used when parameterizing matrix models used to study plant demography. We found significant bias at small sample sizes when survival was low (survival = 0.5), and that sampling with a more-realistic inverse J-shaped population structure exacerbated this bias. However our simulations also demonstrate that these biases rapidly become negligible with increasing sample sizes or as survival increases. For many of the sample sizes used in demographic studies, matrix models are probably robust to the biases resulting from sampling variance of vital rates. However, this conclusion may depend on the structure of populations or the distribution of sampling effort in ways that are unexplored. We suggest more intensive sampling of populations when individual survival is low and greater sampling of stages with high elasticities.

  12. Matrix solution to longitudinal impedance of multi-layer circular structures

    Energy Technology Data Exchange (ETDEWEB)

    Hahn,H.

    2008-10-01

    A matrix method in which radial wave propagation is treated in analogy to longitudinal transmission lines is presented and applied to finding the longitudinal coupling impedance of axially symmetric multi-layer beam tubes. The method is demonstrated in the case of a Higher Order Mode ferrite absorber with an inserted coated ceramic beam tube. The screening of the ferrite damping properties by the dielectric beam tube is discussed.

  13. Modeling of interaction layer growth between U-Mo particles and an Al matrix

    International Nuclear Information System (INIS)

    Kim, Yeon Soo; Horman, G. L.; Ryu, Ho Jin; Park, Jong Man; Robinson, A. B.; Wachs, D. M.

    2013-01-01

    Interaction layer growth between U-Mo alloy fuel particles and Al in a dispersion fuel is a concern due to the volume expansion and other unfavorable irradiation behavior of the interaction product. To reduce interaction layer (IL) growth, a small amount of Si is added to the Al. As a result, IL growth is affected by the Si content in the Al matrix. In order to predict IL growth during fabrication and irradiation, empirical models were developed. For IL growth prediction during fabrication and any follow-on heating process before irradiation, out-of-pile heating test data were used to develop kinetic correlations. Two out-of-pile correlations, one for the pure Al matrix and the other for the Al matrix with Si addition, respectively, were developed, which are Arrhenius equations that include temperature and time. For IL growth predictions during irradiation, the out-of-pile correlations were modified to include a fission-rate term to consider fission enhanced diffusion, and multiplication factors to incorporate the Si addition effect and the effect of the Mo content. The in-pile correlation is applicable for a pure Al matrix and an Al matrix with the Si content up to 8 wt%, for fuel temperatures up to 200 .deg. C, and for Mo content in the range of 6 - 10wt%. In order to cover these ranges, in-pile data were included in modeling from various tests, such as the US RERTR-4, -5, -6, -7 and -9 tests and Korea's KOMO-4 test, that were designed to systematically examine the effects of the fission rate, temperature, Si content in Al matrix, and Mo content in U-Mo particles. A model converting the IL thickness to the IL volume fraction in the meat was also developed

  14. MODELING OF INTERACTION LAYER GROWTH BETWEEN U-Mo PARTICLES AND AN Al MATRIX

    Directory of Open Access Journals (Sweden)

    YEON SOO KIM

    2013-12-01

    Full Text Available Interaction layer growth between U-Mo alloy fuel particles and Al in a dispersion fuel is a concern due to the volume expansion and other unfavorable irradiation behavior of the interaction product. To reduce interaction layer (IL growth, a small amount of Si is added to the Al. As a result, IL growth is affected by the Si content in the Al matrix. In order to predict IL growth during fabrication and irradiation, empirical models were developed. For IL growth prediction during fabrication and any follow-on heating process before irradiation, out-of-pile heating test data were used to develop kinetic correlations. Two out-of-pile correlations, one for the pure Al matrix and the other for the Al matrix with Si addition, respectively, were developed, which are Arrhenius equations that include temperature and time. For IL growth predictions during irradiation, the out-of-pile correlations were modified to include a fission-rate term to consider fission enhanced diffusion, and multiplication factors to incorporate the Si addition effect and the effect of the Mo content. The in-pile correlation is applicable for a pure Al matrix and an Al matrix with the Si content up to 8 wt%, for fuel temperatures up to 200 °C, and for Mo content in the range of 6 – 10wt%. In order to cover these ranges, in-pile data were included in modeling from various tests, such as the US RERTR-4, -5, -6, -7 and -9 tests and Korea's KOMO-4 test, that were designed to systematically examine the effects of the fission rate, temperature, Si content in Al matrix, and Mo content in U-Mo particles. A model converting the IL thickness to the IL volume fraction in the meat was also developed.

  15. Microstructures and properties of ceramic particle-reinforced metal matrix composite layers produced by laser cladding

    Science.gov (United States)

    Zhang, Qingmao; He, Jingjiang; Liu, Wenjin; Zhong, Minlin

    2005-01-01

    Different weight ratio of titanium, zirconium, WC and Fe-based alloy powders were mixed, and cladded onto a medium carbon steel substrate using a 3kW continuous wave CO2 laser, aiming at producing Ceramic particles- reinforced metal matrix composites (MMCs) layers. The microstructures of the layers are typical hypoeutectic, and the major phases are Ni3Si2, TiSi2, Fe3C, FeNi, MC, Fe7Mo3, Fe3B, γ(residual austenite) and M(martensite). The microstructure morphologies of MMCs layers are dendrites/cells. The MC-type reinforcements are in situ synthesis Carbides which main compositions consist of transition elements Zr, Ti, W. The MC-type particles distributed within dendrite and interdendritic regions with different volume fractions for single and overlapping clad layers. The MMCs layers are dense and free of cracks with a good metallurgical bonding between the layer and substrate. The addition ratio of WC in the mixtures has the remarkable effect on the microhardness of clad layers.

  16. Double layer mixed matrix membrane adsorbers improving capacity and safety hemodialysis

    Science.gov (United States)

    Saiful; Borneman, Z.; Wessling, M.

    2018-05-01

    Double layer mixed matrix membranes adsorbers have been developed for blood toxin removal by embedding activated carbon into cellulose acetate macroporous membranes. The membranes are prepared by phase inversion method via water vapor induced phase separation followed by an immersion precipitation step. Double layer MMM consisting of an active support and a separating layer. The active support layer consists of activated carbon particles embedded in macroporous cellulose acetate; the separating layer consists of particle free cellulose acetate. The double layer membrane possess an open and interconnected macroporous structure with a high loading of activated carbon available for blood toxins removal. The MMM AC has a swelling degree of 6.5 %, porosity of 53 % and clean water flux of 800 Lm-2h-1bar-1. The prepared membranes show a high dynamic Creatinine (Crt) removal during hemodilysis process. The Crt removal by adsorption contributes to amore than 83 % of the total removal. The double layer adsorptive membrane proves hemodialysis membrane can integrated with adsorption, in which blood toxins are removed in one step.

  17. Efficient GW calculations using eigenvalue-eigenvector decomposition of the dielectric matrix

    Science.gov (United States)

    Nguyen, Huy-Viet; Pham, T. Anh; Rocca, Dario; Galli, Giulia

    2011-03-01

    During the past 25 years, the GW method has been successfully used to compute electronic quasi-particle excitation spectra of a variety of materials. It is however a computationally intensive technique, as it involves summations over occupied and empty electronic states, to evaluate both the Green function (G) and the dielectric matrix (DM) entering the expression of the screened Coulomb interaction (W). Recent developments have shown that eigenpotentials of DMs can be efficiently calculated without any explicit evaluation of empty states. In this work, we will present a computationally efficient approach to the calculations of GW spectra by combining a representation of DMs in terms of its eigenpotentials and a recently developed iterative algorithm. As a demonstration of the efficiency of the method, we will present calculations of the vertical ionization potentials of several systems. Work was funnded by SciDAC-e DE-FC02-06ER25777.

  18. Calculations of the properties of superconducting alloys via the average T-matrix approximation

    International Nuclear Information System (INIS)

    Chatterjee, P.

    1980-01-01

    The theoretical formula of McMillan, modified via the multiple-scattering theory by Gomersall and Gyorffy, has been very successful in computing the electron-phonon coupling constant (lambda) and the transition temperature (Tsub(c)) of many superconducting elements and compounds. For disordered solids, such as substitutional alloys, however, this theory fails because of the breakdown of the translational symmetry used in the multiple-scattering theory. Under these conditions the problem can still be solved if the t-matrix is averaged in the random phase approximation (average T-matrix approximation). Gomersall and Gyorffy's expression is reformulated for lambda in the random phase approximation. This theory is applied to calculate lambda and Tsub(c) of the binary substitutional NbMo alloy system at different concentrations. The results appear to be in fair agreement with experiments. (author)

  19. Response matrix calculation of a Bonner Sphere Spectrometer using ENDF/B-VII libraries

    Energy Technology Data Exchange (ETDEWEB)

    Morató, Sergio; Juste, Belén; Miró, Rafael; Verdú, Gumersindo [Instituto de Seguridad Industrial, Radiofísica y Medioambiental (ISIRYM), Universitat Politècnica de València (Spain); Guardia, Vicent, E-mail: bejusvi@iqn.upv.es [GD Energy Services, Valencia (Spain). Grupo dominguis

    2017-07-01

    The present work is focused on the reconstruction of a neutron spectra using a multisphere spectrometer also called Bonner Spheres System (BSS). To that, the determination of the response detector curves is necessary therefore we have obtained the response matrix of a neutron detector by Monte Carlo (MC) simulation with MCNP6 where the use of unstructured mesh geometries is introduced as a novelty. The aim of these curves was to study the theoretical response of a widespread neutron spectrometer exposed to neutron radiation. A neutron detector device has been used in this work which is formed by a multispheres spectrometer (BSS) that uses 6 high density polyethylene spheres with different diameters. The BSS consists of a set of 0.95 g/cm{sup 3} high density polyethylene spheres. The detector is composed of a lithium iodide 6LiI cylindrical scintillator crystal 4mm x 4mm size LUDLUM Model 42 coupled to a photomultiplier tube. Thermal tables are required to include polyethylene cross section in the simulation. These data are essential to get correct and accurate results in problems involving neutron thermalization. Nowadays available literature present the response matrix calculated with ENDF.B.V cross section libraries (V.Mares et al 1993) or with ENDF.B.VI (R.Vega Carrillo et al 2007). This work uses two novelties to calculate the response matrix. On the one hand the use of unstructured meshes to simulate the geometry of the detector and the Bonner Spheres and on the other hand the use of the updated ENDF.B.VII cross sections libraries. A set of simulations have been performed to obtain the detector response matrix. 29 mono energetic neutron beams between 10 KeV to 20 MeV were used as source for each moderator sphere up to a total of 174 simulations. Each mono energetic source was defined with the same diameter as the moderating sphere used in its corresponding simulation and the spheres were uniformly irradiated from the top of the photomultiplier tube. Some

  20. Coupling-matrix approach to the Chern number calculation in disordered systems

    International Nuclear Information System (INIS)

    Zhang Yi-Fu; Ju Yan; Sheng Li; Shen Rui; Xing Ding-Yu; Yang Yun-You; Sheng Dong-Ning

    2013-01-01

    The Chern number is often used to distinguish different topological phases of matter in two-dimensional electron systems. A fast and efficient coupling-matrix method is designed to calculate the Chern number in finite crystalline and disordered systems. To show its effectiveness, we apply the approach to the Haldane model and the lattice Hofstadter model, and obtain the correct quantized Chern numbers. The disorder-induced topological phase transition is well reproduced, when the disorder strength is increased beyond the critical value. We expect the method to be widely applicable to the study of topological quantum numbers. (rapid communication)

  1. Matrix elements and few-body calculations within the unitary correlation operator method

    International Nuclear Information System (INIS)

    Roth, R.; Hergert, H.; Papakonstantinou, P.

    2005-01-01

    We employ the unitary correlation operator method (UCOM) to construct correlated, low-momentum matrix elements of realistic nucleon-nucleon interactions. The dominant short-range central and tensor correlations induced by the interaction are included explicitly by an unitary transformation. Using correlated momentum-space matrix elements of the Argonne V18 potential, we show that the unitary transformation eliminates the strong off-diagonal contributions caused by the short-range repulsion and the tensor interaction and leaves a correlated interaction dominated by low-momentum contributions. We use correlated harmonic oscillator matrix elements as input for no-core shell model calculations for few-nucleon systems. Compared to the bare interaction, the convergence properties are dramatically improved. The bulk of the binding energy can already be obtained in very small model spaces or even with a single Slater determinant. Residual long-range correlations, not treated explicitly by the unitary transformation, can easily be described in model spaces of moderate size allowing for fast convergence. By varying the range of the tensor correlator we are able to map out the Tjon line and can in turn constrain the optimal correlator ranges. (orig.)

  2. Matrix elements and few-body calculations within the unitary correlation operator method

    International Nuclear Information System (INIS)

    Roth, R.; Hergert, H.; Papakonstantinou, P.; Neff, T.; Feldmeier, H.

    2005-01-01

    We employ the unitary correlation operator method (UCOM) to construct correlated, low-momentum matrix elements of realistic nucleon-nucleon interactions. The dominant short-range central and tensor correlations induced by the interaction are included explicitly by an unitary transformation. Using correlated momentum-space matrix elements of the Argonne V18 potential, we show that the unitary transformation eliminates the strong off-diagonal contributions caused by the short-range repulsion and the tensor interaction and leaves a correlated interaction dominated by low-momentum contributions. We use correlated harmonic oscillator matrix elements as input for no-core shell model calculations for few-nucleon systems. Compared to the bare interaction, the convergence properties are dramatically improved. The bulk of the binding energy can already be obtained in very small model spaces or even with a single Slater determinant. Residual long-range correlations, not treated explicitly by the unitary transformation, can easily be described in model spaces of moderate size allowing for fast convergence. By varying the range of the tensor correlator we are able to map out the Tjon line and can in turn constrain the optimal correlator ranges

  3. High performance shape annealing matrix (HPSAM) methodology for core protection calculators

    International Nuclear Information System (INIS)

    Cha, K. H.; Kim, Y. H.; Lee, K. H.

    1999-01-01

    In CPC(Core Protection Calculator) of CE-type nuclear power plants, the core axial power distribution is calculated to evaluate the safety-related parameters. The accuracy of the CPC axial power distribution highly depends on the quality of the so called shape annealing matrix(SAM). Currently, SAM is determined by using data measured during startup test and used throughout the entire cycle. An issue concerned with SAM is that it is fairly sensitive to measurements and thus the fidelity of SAM is not guaranteed for all cycles. In this paper, a novel method to determine a high-performance SAM (HPSAM) is proposed, where both measured and simulated data are used in determining SAM

  4. Linear cascade calculations of matrix due to neutron-induced nuclear reactions

    International Nuclear Information System (INIS)

    Avila, Ricardo E

    2000-01-01

    A method is developed to calculate the total number of displacements created by energetic particles resulting from neutron-induced nuclear reactions. The method is specifically conceived to calculate the damage in lithium ceramics by the 6L i(n, α)T reaction. The damage created by any particle is related to that caused by atoms from the matrix recoiling after collision with the primary particle. An integral equation for that self-damage is solved by interactions, using the magic stopping powers of Ziegler, Biersack and Littmark. A projectile-substrate dependent Kinchin-Pease model is proposed, giving and analytic approximation to the total damage as a function of the initial particle energy (au)

  5. Dirac R-matrix calculations of electron-impact excitation of neon-like krypton

    Energy Technology Data Exchange (ETDEWEB)

    Griffin, D C; Ballance, C P [Department of Physics, Rollins College, Winter Park, FL 32789 (United States); Mitnik, D M [Instituto de Astronomia y Fisica del Espacio, and Departamento de Fisica, Universidad de Buenos Aires (Argentina); Berengut, J C [School of Physics, University of New South Wales, Sydney 2052 (Australia)

    2008-11-14

    We have employed the Dirac R-matrix method to determine electron-impact excitation cross sections and effective collision strengths in Ne-like Kr{sup 26+}. Both the configuration-interaction expansion of the target and the close-coupling expansion employed in the scattering calculation included 139 levels up through n = 5. Many of the cross sections are found to exhibit very strong resonances, yet the effects of radiation damping on the resonance contributions are relatively small. Using these collisional data along with multi-configuration Dirac-Fock radiative rates, we have performed collisional-radiative modeling calculations to determine line-intensity ratios for various radiative transitions that have been employed for diagnostics of other Ne-like ions.

  6. First principles calculations using density matrix divide-and-conquer within the SIESTA methodology

    International Nuclear Information System (INIS)

    Cankurtaran, B O; Gale, J D; Ford, M J

    2008-01-01

    The density matrix divide-and-conquer technique for the solution of Kohn-Sham density functional theory has been implemented within the framework of the SIESTA methodology. Implementation details are provided where the focus is on the scaling of the computation time and memory use, in both serial and parallel versions. We demonstrate the linear-scaling capabilities of the technique by providing ground state calculations of moderately large insulating, semiconducting and (near-) metallic systems. This linear-scaling technique has made it feasible to calculate the ground state properties of quantum systems consisting of tens of thousands of atoms with relatively modest computing resources. A comparison with the existing order-N functional minimization (Kim-Mauri-Galli) method is made between the insulating and semiconducting systems

  7. Calculation of the fast multiplication factor by the fission matrix method

    International Nuclear Information System (INIS)

    Naumov, V.A.; Rozin, S.G.; Ehl'perin, T.I.

    1976-01-01

    A variation of the Monte Carlo method to calculate an effective breeding factor of a nuclear reactor is described. The evaluation procedure of reactivity perturbations by the Monte Carlo method in the first order perturbation theory is considered. The method consists in reducing an integral neutron transport equation to a set of linear algebraic equations. The coefficients of this set are elements of a fission matrix. The fission matrix being a Grin function of the neutron transport equation, is evaluated by the Monte Carlo method. In the program realizing the suggested algorithm, the game for initial neutron energy of a fission spectrum and then for the region of neutron birth, ΔVsub(f)sup(i)has been played in proportion to the product of Σsub(f)sup(i)ΔVsub(f)sup(i), where Σsub(f)sup(i) is a macroscopic cross section in the region numbered at the birth energy. Further iterations of a space distribution of neutrons in the system are performed by the generation method. In the adopted scheme of simulation of neutron histories the emission of secondary neutrons is controlled by weights; it occurs at every collision and not only in the end on the history. The breeding factor is calculated simultaneously with the space distribution of neutron worth in the system relative to the fission process and neutron flux. Efficiency of the described procedure has been tested on the calculation of the breeding factor for the Godiva assembly, simulating a fast reactor with a hard spectrum. A high accuracy of calculations at moderate number of zones in the core and reasonable statistics has been stated

  8. Effects of Complex Structured Anodic Oxide Dielectric Layer Grown in Pore Matrix for Aluminum Capacitor.

    Science.gov (United States)

    Shin, Jin-Ha; Yun, Sook Young; Lee, Chang Hyoung; Park, Hwa-Sun; Suh, Su-Jeong

    2015-11-01

    Anodization of aluminum is generally divided up into two types of anodic aluminum oxide structures depending on electrolyte type. In this study, an anodization process was carried out in two steps to obtain high dielectric strength and break down voltage. In the first step, evaporated high purity Al on Si wafer was anodized in oxalic acidic aqueous solution at various times at a constant temperature of 5 degrees C. In the second step, citric acidic aqueous solution was used to obtain a thickly grown sub-barrier layer. During the second anodization process, the anodizing potential of various ranges was applied at room temperature. An increased thickness of the sub-barrier layer in the porous matrix was obtained according to the increment of the applied anodizing potential. The microstructures and the growth of the sub-barrier layer were then observed with an increasing anodizing potential of 40 to 300 V by using a scanning electron microscope (SEM). An impedance analyzer was used to observe the change of electrical properties, including the capacitance, dissipation factor, impedance, and equivalent series resistance (ESR) depending on the thickness increase of the sub-barrier layer. In addition, the breakdown voltage was measured. The results revealed that dielectric strength was improved with the increase of sub-barrier layer thickness.

  9. pyRMSD: a Python package for efficient pairwise RMSD matrix calculation and handling.

    Science.gov (United States)

    Gil, Víctor A; Guallar, Víctor

    2013-09-15

    We introduce pyRMSD, an open source standalone Python package that aims at offering an integrative and efficient way of performing Root Mean Square Deviation (RMSD)-related calculations of large sets of structures. It is specially tuned to do fast collective RMSD calculations, as pairwise RMSD matrices, implementing up to three well-known superposition algorithms. pyRMSD provides its own symmetric distance matrix class that, besides the fact that it can be used as a regular matrix, helps to save memory and increases memory access speed. This last feature can dramatically improve the overall performance of any Python algorithm using it. In addition, its extensibility, testing suites and documentation make it a good choice to those in need of a workbench for developing or testing new algorithms. The source code (under MIT license), installer, test suites and benchmarks can be found at https://pele.bsc.es/ under the tools section. victor.guallar@bsc.es Supplementary data are available at Bioinformatics online.

  10. A new program for calculating matrix elements of one-particle operators in jj-coupling

    International Nuclear Information System (INIS)

    Pyper, N.C.; Grant, I.P.; Beatham, N.

    1978-01-01

    The aim of this paper is to calculate the matrix elements of one-particle tensor operators occurring in atomic and nuclear theory between configuration state functions representing states containing any number of open shells in jj-coupling. The program calculates the angular part of these matrix elements. The program is essentially a new version of RDMEJJ, written by J.J. Chang. The aims of this version are to eliminate inconsistencies from RDMEJJ, to modify its input requirements for consistency with MCP75, and to modify its output so that it can be stored in a discfile for access by other compatible programs. The program assumes that the configurational states are built from a common orthonormal set of basis orbitals. The number of electrons in a shell having j>=9/2 is restricted to be not greater than 2 by the available CFP routines . The present version allows up to 40 orbitals and 50 configurational states with <=10 open shells; these numbers can be changed by recompiling with modified COMMON/DIMENSION statements. The user should ensure that the CPC library subprograms AAGD, ACRI incorporate all current updates and have been converted to use double precision floating point arithmetic. (Auth.)

  11. Fast and accurate inductance and coupling calculation for a multi-layer Nb process

    International Nuclear Information System (INIS)

    Fourie, Coenrad J; Takahashi, Akitomo; Yoshikawa, Nobuyuki

    2015-01-01

    Currently, fabrication processes for superconductive integrated circuits are moving to multiple wiring and shielding layers, some of which are placed below the main ground plane (GP) and device layers. The Advanced Industrial Science and Technology advanced process (ADP2) was the first such multi-layer Nb process with planarized passive transmission line and GP layers below the junction layer, and is at the time of writing still the most developed. This process allows complex circuit designs, and accurate inductance extraction helps to push the boundaries of the layouts possible. We show that the position of ground connections between ground layers influences the inductance of structures for which these GPs act as return path, and that this needs to be accounted for in modelling. However, due to the number of wiring layers and GPs, full layout modelling of large cells causes long calculation times. In this paper we discuss methods with which to reduce model size, and calibrate InductEx calculations using these methods against measured results. We show that model reduction followed by calibration results in fast calculation times while good accuracy is maintained. We also show that InductEx correctly handles coupling between conductors in a multi-layer layout, and how to model layouts to gauge unwanted coupling between power lines and single flux quantum electronics. (paper)

  12. Observations and model calculations of an additional layer in the topside ionosphere above Fortaleza, Brazil

    Directory of Open Access Journals (Sweden)

    B. Jenkins

    1997-06-01

    Full Text Available Calculations using the Sheffield University plasmasphere ionosphere model have shown that under certain conditions an additional layer can form in the low latitude topside ionosphere. This layer (the F3 layer has subsequently been observed in ionograms recorded at Fortaleza in Brazil. It has not been observed in ionograms recorded at the neighbouring station São Luis. Model calculations have shown that the F3 layer is most likely to form in summer at Fortaleza due to a combination of the neutral wind and the E×B drift acting to raise the plasma. At the location of São Luis, almost on the geomagnetic equator, the neutral wind has a smaller vertical component so the F3 layer does not form.

  13. Calculations with off-shell matrix elements, TMD parton densities and TMD parton showers

    Energy Technology Data Exchange (ETDEWEB)

    Bury, Marcin; Hameren, Andreas van; Kutak, Krzysztof; Sapeta, Sebastian [Polish Academy of Sciences, Institute of Nuclear Physics, Cracow (Poland); Jung, Hannes [Polish Academy of Sciences, Institute of Nuclear Physics, Cracow (Poland); DESY, Hamburg (Germany); Serino, Mirko [Polish Academy of Sciences, Institute of Nuclear Physics, Cracow (Poland); Ben Gurion University of the Negev, Department of Physics, Beersheba (Israel)

    2018-02-15

    A new calculation using off-shell matrix elements with TMD parton densities supplemented with a newly developed initial state TMD parton shower is described. The calculation is based on the KaTie package for an automated calculation of the partonic process in high-energy factorization, making use of TMD parton densities implemented in TMDlib. The partonic events are stored in an LHE file, similar to the conventional LHE files, but now containing the transverse momenta of the initial partons. The LHE files are read in by the Cascade package for the full TMD parton shower, final state shower and hadronization from Pythia where events in HEPMC format are produced. We have determined a full set of TMD parton densities and developed an initial state TMD parton shower, including all flavors following the TMD distribution. As an example of application we have calculated the azimuthal de-correlation of high p{sub t} dijets as measured at the LHC and found very good agreement with the measurement when including initial state TMD parton showers together with conventional final state parton showers and hadronization. (orig.)

  14. Recent R-matrix calculations and atomic data recommendations of relevance to iron impurities in fusion plasmas

    International Nuclear Information System (INIS)

    Berrington, K.A.

    1991-01-01

    A progress report on R-matrix calculations of electron impact excitation and opacity data for ionized Fe is given. This paper discusses aspects of modern calculations of the electron excitation process in atoms and ions. The Belfast Atomic Data Bank holds much data in this area, including data recommended in regular Atomic Data Workshops held to evaluate atomic data for the applications community: electron excitation data for Fe ions recommended at recent Workshops is summarised. The main R-matrix programs currently in use are described, and some recent R-matrix calculations on electron excitation in Fe ions are highlighted. Photoabsorption data for all elements up to Fe are also calculated using the R-matrix programs in the international Opacity Project, and a summary is given of the atomic data expected from the Project. Finally some possible future directions are outlined. (orig.)

  15. Correlation between the viscoelastic properties of the gel layer of swollen HPMC matrix tablets and their in vitro drug release.

    Science.gov (United States)

    Hamed, Rania; Al Baraghthi, Tamadur; Sunoqrot, Suhair

    2016-11-21

    Drug release from hydroxypropyl methylcellulose (HPMC) hydrophilic matrix tablets is controlled by drug diffusion through the gel layer of the matrix-forming polymer upon hydration, matrix erosion or combination of diffusion and erosion mechanisms. In this study, the relationship between viscoelastic properties of the gel layer of swollen intact matrix tablets and drug release was investigated. Two sets of quetiapine fumarate (QF) matrix tablets were prepared using the high viscosity grade HPMC K4M at low (70 mg/tablet) and high (170 mg/tablet) polymer concentrations. Viscoelastic studies using a controlled stress rheometer were performed on swollen matrices following hydration in the dissolution medium for predetermined time intervals. The gel layer of swollen tablets exhibited predominantly elastic behavior. Results from the in vitro release study showed that drug release was strongly influenced by the viscoelastic properties of the gel layer of K4M tablets, which was further corroborated by results from water uptake studies conducted on intact tablets. The results provide evidence that the viscoelastic properties of the gel layer can be exploited to guide the selection of an appropriate matrix-forming polymer, to better understand the rate of drug release from matrix tablets in vitro and to develop hydrophilic controlled-release formulations.

  16. Transient coupled calculations of the Molten Salt Fast Reactor using the Transient Fission Matrix approach

    Energy Technology Data Exchange (ETDEWEB)

    Laureau, A., E-mail: laureau.axel@gmail.com; Heuer, D.; Merle-Lucotte, E.; Rubiolo, P.R.; Allibert, M.; Aufiero, M.

    2017-05-15

    Highlights: • Neutronic ‘Transient Fission Matrix’ approach coupled to the CFD OpenFOAM code. • Fission Matrix interpolation model for fast spectrum homogeneous reactors. • Application for coupled calculations of the Molten Salt Fast Reactor. • Load following, over-cooling and reactivity insertion transient studies. • Validation of the reactor intrinsic stability for normal and accidental transients. - Abstract: In this paper we present transient studies of the Molten Salt Fast Reactor (MSFR). This generation IV reactor is characterized by a liquid fuel circulating in the core cavity, requiring specific simulation tools. An innovative neutronic approach called “Transient Fission Matrix” is used to perform spatial kinetic calculations with a reduced computational cost through a pre-calculation of the Monte Carlo spatial and temporal response of the system. Coupled to this neutronic approach, the Computational Fluid Dynamics code OpenFOAM is used to model the complex flow pattern in the core. An accurate interpolation model developed to take into account the thermal hydraulics feedback on the neutronics including reactivity and neutron flux variation is presented. Finally different transient studies of the reactor in normal and accidental operating conditions are detailed such as reactivity insertion and load following capacities. The results of these studies illustrate the excellent behavior of the MSFR during such transients.

  17. Transient coupled calculations of the Molten Salt Fast Reactor using the Transient Fission Matrix approach

    International Nuclear Information System (INIS)

    Laureau, A.; Heuer, D.; Merle-Lucotte, E.; Rubiolo, P.R.; Allibert, M.; Aufiero, M.

    2017-01-01

    Highlights: • Neutronic ‘Transient Fission Matrix’ approach coupled to the CFD OpenFOAM code. • Fission Matrix interpolation model for fast spectrum homogeneous reactors. • Application for coupled calculations of the Molten Salt Fast Reactor. • Load following, over-cooling and reactivity insertion transient studies. • Validation of the reactor intrinsic stability for normal and accidental transients. - Abstract: In this paper we present transient studies of the Molten Salt Fast Reactor (MSFR). This generation IV reactor is characterized by a liquid fuel circulating in the core cavity, requiring specific simulation tools. An innovative neutronic approach called “Transient Fission Matrix” is used to perform spatial kinetic calculations with a reduced computational cost through a pre-calculation of the Monte Carlo spatial and temporal response of the system. Coupled to this neutronic approach, the Computational Fluid Dynamics code OpenFOAM is used to model the complex flow pattern in the core. An accurate interpolation model developed to take into account the thermal hydraulics feedback on the neutronics including reactivity and neutron flux variation is presented. Finally different transient studies of the reactor in normal and accidental operating conditions are detailed such as reactivity insertion and load following capacities. The results of these studies illustrate the excellent behavior of the MSFR during such transients.

  18. Use of the Streaming Matrix Hybrid Method for discrete-ordinates fusion reactor calculations

    International Nuclear Information System (INIS)

    Battat, M.E.; Davidson, J.W.; Dudziak, D.J.; Thayer, G.R.

    1984-01-01

    The use of the discrete-ordinates method for solving two-dimensional, neutral-particle transport in fusion reactor blankets and shields is often limited by inherent inaccuracies due to the ray-effect. This effect presents a particular problem in the case of neutron streaming in the large internal void regions of a fusion reactor. A deterministic streaming technique called the Streaming Matrix Hybrid Method (SMHM) has been incorporated in the two-dimensional discrete-ordinates code TRIDENT-CTR. Calculations have been performed for an actual inertial-confinement fusion (ICF) reactor design using TRIDENT-CTR both with and without the SMHM. Comparisons of the calculated fluxes indicate that substantial mitigation of the ray effect can be achieved with the SMHM. Calculations were performed for the Los Alamos FIRST STEP hybrid ICF reactor designed for tritium production. Conventional 238 U fuel rod assemblies surround the spherical steel target chamber to form an annular cylindrical blanket. An axial fuel region is included to complete the blanket

  19. Wear resistance of WCp/Duplex Stainless Steel metal matrix composite layers prepared by laser melt injection

    NARCIS (Netherlands)

    Do Nascimento, A. M.; Ocelik, V.; Ierardi, M. C. F.; De Hosson, J. Th. M.

    2008-01-01

    Laser Melt Injection (LMI) was used to prepare metal matrix composite layers with a thickness of about 0.7 mm and approximately 10% volume fraction of WC particles in three kinds of Cast Duplex Stainless Steels (CDSSs). WC particles were injected into the molten surface layer using Nd:YAG high power

  20. Diagrammatic technique for calculating matrix elements of collective operators in superradiance

    International Nuclear Information System (INIS)

    Lee, C.T.

    1975-01-01

    Adopting the so-called ''genealogical construction,'' one can express the eigenstates of collective operators corresponding to a specified mode for an N-atom system in terms of those for an (N-1) -atom system. Using these Dicke states as bases and using the Wigner-Eckart theorem, a matrix element of a collective operator of an arbitrary mode can be written as the product of an m-dependent factor and an m-independent reduced matrix element (RME). A set of recursion formulas for the RME is obtained. A graphical representation of the RME on the branching diagram for binary irreducible representations of permutation groups is then introduced. This gives a simple and systematic way of calculating the RME. This method is especially useful when the cooperation number r is close to N/2, where almost exact asymptotic expressions can be obtained easily. The result shows explicitly the geometry dependence of superradiance and the relative importance of r-conserving and r-nonconserving processes. This clears up the chief difficulty encountered in the Dicke-Schwendimann approach to the problem of N two-level atoms, spread over large regions, interacting with a multimode radiation field

  1. A computer-based matrix for rapid calculation of pulmonary hemodynamic parameters in congenital heart disease

    International Nuclear Information System (INIS)

    Lopes, Antonio Augusto; Miranda, Rogerio dos Anjos; Goncalves, Rilvani Cavalcante; Thomaz, Ana Maria

    2009-01-01

    In patients with congenital heart disease undergoing cardiac catheterization for hemodynamic purposes, parameter estimation by the indirect Fick method using a single predicted value of oxygen consumption has been a matter of criticism. We developed a computer-based routine for rapid estimation of replicate hemodynamic parameters using multiple predicted values of oxygen consumption. Using Microsoft Excel facilities, we constructed a matrix containing 5 models (equations) for prediction of oxygen consumption, and all additional formulas needed to obtain replicate estimates of hemodynamic parameters. By entering data from 65 patients with ventricular septal defects, aged 1 month to 8 years, it was possible to obtain multiple predictions for oxygen consumption, with clear between-age groups ( P <.001) and between-methods ( P <.001) differences. Using these predictions in the individual patient, it was possible to obtain the upper and lower limits of a likely range for any given parameter, which made estimation more realistic. The organized matrix allows for rapid obtainment of replicate parameter estimates, without error due to exhaustive calculations. (author)

  2. A T-matrix calculation for in-medium heavy-quark gluon scattering

    International Nuclear Information System (INIS)

    Huggins, K.; Rapp, R.

    2012-01-01

    The interactions of charm and bottom quarks in a quark-gluon plasma (QGP) are evaluated using a thermodynamic 2-body T-matrix. We specifically focus on heavy-quark (HQ) interactions with thermal gluons with an input potential motivated by lattice-QCD computations of the HQ free energy. The latter is implemented into a field-theoretic ansatz for color-Coulomb and (remnants of) confining interactions. This, in particular, enables to discuss corrections to the potential approach, specifically hard-thermal-loop corrections to the vertices, relativistic corrections deduced from pertinent Feynman diagrams, and a suitable projection on transverse thermal gluons. The resulting potentials are applied to compute scattering amplitudes in different color channels and utilized for a calculation of the corresponding HQ drag coefficient in the QGP. A factor of ∼2-3 enhancement over perturbative results is obtained, mainly driven by the resummation in the attractive color-channels.

  3. Formulation and pharmacokinetics of multi-layered matrix tablets: Biphasic delivery of diclofenac

    Directory of Open Access Journals (Sweden)

    Ehab Mostafa Elzayat

    2017-07-01

    Full Text Available The rapid availability of the drug at the site of action followed by maintaining its effect for a long period of time is of great clinical importance. Thus, the purpose of the present study was to prepare and evaluate multi-layered matrix tablets of diclofenac using Eudragit RL/RS blend to achieve both immediate and sustained therapeutic effects. Diclofenac potassium (25 mg was incorporated in an outer immediate release layer to provide immediate pain relief whereas diclofenac sodium (75 mg was incorporated in the inner core to provide extended drug release. Wet granulation was employed to prepare the inner core of the tablets that were further layered with an immediate release drug layer in the perforated pan coater. The in-vitro and in-vivo performance of the developed formulation was compared with the marketed products Voltaren® SR 75 mg and Cataflam® 25 mg. The in-vitro drug release of the prepared formulation showed similarity (f2 = 66.19 to the marketed product. The pharmacokinetic study showed no significant difference (p > 0.05 in AUC0-24 and Cmax between the test and reference formulations. The AUC0-24 values were 105.36 ± 83.3 and 92.87 ± 55.53 μg h/ml whereas the Cmax values were 11.25 ± 6.87 and 12.97 ± 8.45 μg/ml, for the test and reference, respectively. The multi-layered tablets were proved to be bioequivalent with the commercially available tablets and were in agreement with the observed in-vitro drug release results. Stable physical characteristics and drug release profiles were observed in both long term and accelerated conditions stability studies.

  4. Calculating massive 3-loop graphs for operator matrix elements by the method of hyperlogarithms

    International Nuclear Information System (INIS)

    Ablinger, Jakob; Schneider, Carsten; Bluemlein, Johannes; Raab, Clemens; Wissbrock, Fabian

    2014-02-01

    We calculate convergent 3-loop Feynman diagrams containing a single massive loop equipped with twist τ=2 local operator insertions corresponding to spin N. They contribute to the massive operator matrix elements in QCD describing the massive Wilson coefficients for deep-inelastic scattering at large virtualities. Diagrams of this kind can be computed using an extended version to the method of hyperlogarithms, originally being designed for massless Feynman diagrams without operators. The method is applied to Benz- and V-type graphs, belonging to the genuine 3-loop topologies. In case of the V-type graphs with five massive propagators new types of nested sums and iterated integrals emerge. The sums are given in terms of finite binomially and inverse binomially weighted generalized cyclotomic sums, while the 1-dimensionally iterated integrals are based on a set of ∝30 square-root valued letters. We also derive the asymptotic representations of the nested sums and present the solution for N element of C. Integrals with a power-like divergence in N-space∝a N , a element of R, a>1, for large values of N emerge. They still possess a representation in x-space, which is given in terms of root-valued iterated integrals in the present case. The method of hyperlogarithms is also used to calculate higher moments for crossed box graphs with different operator insertions.

  5. Calculating three loop ladder and V-topologies for massive operator matrix elements by computer algebra

    International Nuclear Information System (INIS)

    Ablinger, J.; Schneider, C.; Manteuffel, A. von

    2015-09-01

    Three loop ladder and V-topology diagrams contributing to the massive operator matrix element A Qg are calculated. The corresponding objects can all be expressed in terms of nested sums and recurrences depending on the Mellin variable N and the dimensional parameter ε. Given these representations, the desired Laurent series expansions in ε can be obtained with the help of our computer algebra toolbox. Here we rely on generalized hypergeometric functions and Mellin-Barnes representations, on difference ring algorithms for symbolic summation, on an optimized version of the multivariate Almkvist-Zeilberger algorithm for symbolic integration, and on new methods to calculate Laurent series solutions of coupled systems of differential equations. The solutions can be computed for general coefficient matrices directly for any basis also performing the expansion in the dimensional parameter in case it is expressible in terms of indefinite nested product-sum expressions. This structural result is based on new results of our difference ring theory. In the cases discussed we deal with iterative sum- and integral-solutions over general alphabets. The final results are expressed in terms of special sums, forming quasi-shuffle algebras, such as nested harmonic sums, generalized harmonic sums, and nested binomially weighted (cyclotomic) sums. Analytic continuations to complex values of N are possible through the recursion relations obeyed by these quantities and their analytic asymptotic expansions. The latter lead to a host of new constants beyond the multiple zeta values, the infinite generalized harmonic and cyclotomic sums in the case of V-topologies.

  6. Calculating three loop ladder and V-topologies for massive operator matrix elements by computer algebra

    Science.gov (United States)

    Ablinger, J.; Behring, A.; Blümlein, J.; De Freitas, A.; von Manteuffel, A.; Schneider, C.

    2016-05-01

    Three loop ladder and V-topology diagrams contributing to the massive operator matrix element AQg are calculated. The corresponding objects can all be expressed in terms of nested sums and recurrences depending on the Mellin variable N and the dimensional parameter ε. Given these representations, the desired Laurent series expansions in ε can be obtained with the help of our computer algebra toolbox. Here we rely on generalized hypergeometric functions and Mellin-Barnes representations, on difference ring algorithms for symbolic summation, on an optimized version of the multivariate Almkvist-Zeilberger algorithm for symbolic integration, and on new methods to calculate Laurent series solutions of coupled systems of differential equations. The solutions can be computed for general coefficient matrices directly for any basis also performing the expansion in the dimensional parameter in case it is expressible in terms of indefinite nested product-sum expressions. This structural result is based on new results of our difference ring theory. In the cases discussed we deal with iterative sum- and integral-solutions over general alphabets. The final results are expressed in terms of special sums, forming quasi-shuffle algebras, such as nested harmonic sums, generalized harmonic sums, and nested binomially weighted (cyclotomic) sums. Analytic continuations to complex values of N are possible through the recursion relations obeyed by these quantities and their analytic asymptotic expansions. The latter lead to a host of new constants beyond the multiple zeta values, the infinite generalized harmonic and cyclotomic sums in the case of V-topologies.

  7. Calculating massive 3-loop graphs for operator matrix elements by the method of hyperlogarithms

    Energy Technology Data Exchange (ETDEWEB)

    Ablinger, Jakob; Schneider, Carsten [Johannes Kepler Univ., Linz (Austria). Reserach Inst. for Symbolic Computation (RISC); Bluemlein, Johannes; Raab, Clemens [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Wissbrock, Fabian [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Johannes Kepler Univ., Linz (Austria). Reserach Inst. for Symbolic Computation (RISC)

    2014-02-15

    We calculate convergent 3-loop Feynman diagrams containing a single massive loop equipped with twist τ=2 local operator insertions corresponding to spin N. They contribute to the massive operator matrix elements in QCD describing the massive Wilson coefficients for deep-inelastic scattering at large virtualities. Diagrams of this kind can be computed using an extended version to the method of hyperlogarithms, originally being designed for massless Feynman diagrams without operators. The method is applied to Benz- and V-type graphs, belonging to the genuine 3-loop topologies. In case of the V-type graphs with five massive propagators new types of nested sums and iterated integrals emerge. The sums are given in terms of finite binomially and inverse binomially weighted generalized cyclotomic sums, while the 1-dimensionally iterated integrals are based on a set of ∝30 square-root valued letters. We also derive the asymptotic representations of the nested sums and present the solution for N element of C. Integrals with a power-like divergence in N-space∝a{sup N}, a element of R, a>1, for large values of N emerge. They still possess a representation in x-space, which is given in terms of root-valued iterated integrals in the present case. The method of hyperlogarithms is also used to calculate higher moments for crossed box graphs with different operator insertions.

  8. Calculating massive 3-loop graphs for operator matrix elements by the method of hyperlogarithms

    Energy Technology Data Exchange (ETDEWEB)

    Ablinger, Jakob [Research Institute for Symbolic Computation (RISC), Johannes Kepler University, Altenbergerstraße 69, A-4040 Linz (Austria); Blümlein, Johannes; Raab, Clemens [Deutsches Elektronen-Synchrotron, DESY, Platanenallee 6, D-15738 Zeuthen (Germany); Schneider, Carsten [Research Institute for Symbolic Computation (RISC), Johannes Kepler University, Altenbergerstraße 69, A-4040 Linz (Austria); Wißbrock, Fabian [Research Institute for Symbolic Computation (RISC), Johannes Kepler University, Altenbergerstraße 69, A-4040 Linz (Austria); Deutsches Elektronen-Synchrotron, DESY, Platanenallee 6, D-15738 Zeuthen (Germany)

    2014-08-15

    We calculate convergent 3-loop Feynman diagrams containing a single massive loop equipped with twist τ=2 local operator insertions corresponding to spin N. They contribute to the massive operator matrix elements in QCD describing the massive Wilson coefficients for deep-inelastic scattering at large virtualities. Diagrams of this kind can be computed using an extended version of the method of hyperlogarithms, originally being designed for massless Feynman diagrams without operators. The method is applied to Benz- and V-type graphs, belonging to the genuine 3-loop topologies. In case of the V-type graphs with five massive propagators, new types of nested sums and iterated integrals emerge. The sums are given in terms of finite binomially and inverse binomially weighted generalized cyclotomic sums, while the 1-dimensionally iterated integrals are based on a set of ∼30 square-root valued letters. We also derive the asymptotic representations of the nested sums and present the solution for N∈C. Integrals with a power-like divergence in N-space ∝a{sup N},a∈R,a>1, for large values of N emerge. They still possess a representation in x-space, which is given in terms of root-valued iterated integrals in the present case. The method of hyperlogarithms is also used to calculate higher moments for crossed box graphs with different operator insertions.

  9. Calculating massive 3-loop graphs for operator matrix elements by the method of hyperlogarithms

    International Nuclear Information System (INIS)

    Ablinger, Jakob; Blümlein, Johannes; Raab, Clemens; Schneider, Carsten; Wißbrock, Fabian

    2014-01-01

    We calculate convergent 3-loop Feynman diagrams containing a single massive loop equipped with twist τ=2 local operator insertions corresponding to spin N. They contribute to the massive operator matrix elements in QCD describing the massive Wilson coefficients for deep-inelastic scattering at large virtualities. Diagrams of this kind can be computed using an extended version of the method of hyperlogarithms, originally being designed for massless Feynman diagrams without operators. The method is applied to Benz- and V-type graphs, belonging to the genuine 3-loop topologies. In case of the V-type graphs with five massive propagators, new types of nested sums and iterated integrals emerge. The sums are given in terms of finite binomially and inverse binomially weighted generalized cyclotomic sums, while the 1-dimensionally iterated integrals are based on a set of ∼30 square-root valued letters. We also derive the asymptotic representations of the nested sums and present the solution for N∈C. Integrals with a power-like divergence in N-space ∝a N ,a∈R,a>1, for large values of N emerge. They still possess a representation in x-space, which is given in terms of root-valued iterated integrals in the present case. The method of hyperlogarithms is also used to calculate higher moments for crossed box graphs with different operator insertions

  10. In vitro growth of flat aragonite crystals between the layers of the insoluble organic matrix of the abalone Haliotis laevigata

    Science.gov (United States)

    Gries, Katharina I.; Heinemann, Fabian; Rosenauer, Andreas; Fritz, Monika

    2012-11-01

    Nacre of abalone shells consists of aragonite platelets and organic material, the so-called organic matrix. During the growth process of the shell the aragonite platelets grow into a scaffold formed by the organic matrix. In this work we tried to mimic this growth process by placing a piece of the insoluble organic matrix (which is a part of the organic matrix) of the abalone Haliotis laevigata in a crystallization device which was flowed through by CaCl2 and NaHCO3 solutions. Using this setup amongst others flat aragonite crystals grow on the insoluble organic matrix. When investigating these crystals in a transmission electron microscope it is possible to recognize similarities to the structure of nacre, like the formation of mineral bridges and growth between layers of the insoluble organic matrix. These similarities are presented in this paper.

  11. Effect of a low-permeability layer on calculated gas flow at Yucca Mountain

    International Nuclear Information System (INIS)

    Lu, Ning; Amter, S.; Ross, B.

    1990-01-01

    Yucca Mountain is being studied to determine its suitability as a location for a high-level nuclear waste repository. Amter and Ross developed a model called TGIF (Topographic Induced Flow) to simulate gas flow under Yucca Mountain. The TGIF model differs significantly from previous gas flow models. It uses a governing equation that is based on the concept of freshwater head, thus avoiding the numerical problems associated with the near-cancellation of the forces due to gravity and the pressure gradient. Unlike most other models, dipping, layered media can be simulated. This paper describes a systematic sensitivity study that was designed to test several aspects of the TGIF model when used to simulate gas flow under Yucca Mountain. Values of three important inputs to the model were systematically varied to form a matrix of 80 runs. The matrix consisted of five values of permeability contrast between a bedded tuff layer and surrounding welded units (in all cases, bulk permeabilities were used to represent the combined effect of both fractures and matrix permeability), four temperature profiles representing different stages of repository cooldown, and four finite-difference grids

  12. Effect of a low-permeability layer on calculated gas flow at Yucca Mountain

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Ning; Amter, S.; Ross, B. [Disposal Safety, Inc., Washington, DC (USA)

    1990-12-31

    Yucca Mountain is being studied to determine its suitability as a location for a high-level nuclear waste repository. Amter and Ross developed a model called TGIF (Topographic Induced Flow) to simulate gas flow under Yucca Mountain. The TGIF model differs significantly from previous gas flow models. It uses a governing equation that is based on the concept of freshwater head, thus avoiding the numerical problems associated with the near-cancellation of the forces due to gravity and the pressure gradient. Unlike most other models, dipping, layered media can be simulated. This paper describes a systematic sensitivity study that was designed to test several aspects of the TGIF model when used to simulate gas flow under Yucca Mountain. Values of three important inputs to the model were systematically varied to form a matrix of 80 runs. The matrix consisted of five values of permeability contrast between a bedded tuff layer and surrounding welded units (in all cases, bulk permeabilities were used to represent the combined effect of both fractures and matrix permeability), four temperature profiles representing different stages of repository cooldown, and four finite-difference grids.

  13. R-matrix calculations for electron-impact excitation of C(+), N(2+), and O(3+) including fine structure

    Science.gov (United States)

    Luo, D.; Pradhan, A. K.

    1990-01-01

    The new R-matrix package for comprehensive close-coupling calculations for electron scattering with the first three ions in the boron isoelectronic sequence, the astrophysically significant C(+), N(2+), and O(3+), is presented. The collision strengths are calculated in the LS coupling approximation, as well as in pair-coupling scheme, for the transitions among the fine-structure sublevels. Calculations are carried out at a large number of energies in order to study the detailed effects of autoionizing resonances.

  14. Optimising parallel R correlation matrix calculations on gene expression data using MapReduce.

    Science.gov (United States)

    Wang, Shicai; Pandis, Ioannis; Johnson, David; Emam, Ibrahim; Guitton, Florian; Oehmichen, Axel; Guo, Yike

    2014-11-05

    High-throughput molecular profiling data has been used to improve clinical decision making by stratifying subjects based on their molecular profiles. Unsupervised clustering algorithms can be used for stratification purposes. However, the current speed of the clustering algorithms cannot meet the requirement of large-scale molecular data due to poor performance of the correlation matrix calculation. With high-throughput sequencing technologies promising to produce even larger datasets per subject, we expect the performance of the state-of-the-art statistical algorithms to be further impacted unless efforts towards optimisation are carried out. MapReduce is a widely used high performance parallel framework that can solve the problem. In this paper, we evaluate the current parallel modes for correlation calculation methods and introduce an efficient data distribution and parallel calculation algorithm based on MapReduce to optimise the correlation calculation. We studied the performance of our algorithm using two gene expression benchmarks. In the micro-benchmark, our implementation using MapReduce, based on the R package RHIPE, demonstrates a 3.26-5.83 fold increase compared to the default Snowfall and 1.56-1.64 fold increase compared to the basic RHIPE in the Euclidean, Pearson and Spearman correlations. Though vanilla R and the optimised Snowfall outperforms our optimised RHIPE in the micro-benchmark, they do not scale well with the macro-benchmark. In the macro-benchmark the optimised RHIPE performs 2.03-16.56 times faster than vanilla R. Benefiting from the 3.30-5.13 times faster data preparation, the optimised RHIPE performs 1.22-1.71 times faster than the optimised Snowfall. Both the optimised RHIPE and the optimised Snowfall successfully performs the Kendall correlation with TCGA dataset within 7 hours. Both of them conduct more than 30 times faster than the estimated vanilla R. The performance evaluation found that the new MapReduce algorithm and its

  15. Matrix product state calculations for one-dimensional quantum chains and quantum impurity models

    International Nuclear Information System (INIS)

    Muender, Wolfgang

    2011-01-01

    This thesis contributes to the field of strongly correlated electron systems with studies in two distinct fields thereof: the specific nature of correlations between electrons in one dimension and quantum quenches in quantum impurity problems. In general, strongly correlated systems are characterized in that their physical behaviour needs to be described in terms of a many-body description, i.e. interactions correlate all particles in a complex way. The challenge is that the Hilbert space in a many-body theory is exponentially large in the number of particles. Thus, when no analytic solution is available - which is typically the case - it is necessary to find a way to somehow circumvent the problem of such huge Hilbert spaces. Therefore, the connection between the two studies comes from our numerical treatment: they are tackled by the density matrix renormalization group (DMRG) and the numerical renormalization group (NRG), respectively, both based on matrix product states. The first project presented in this thesis addresses the problem of numerically finding the dominant correlations in quantum lattice models in an unbiased way, i.e. without using prior knowledge of the model at hand. A useful concept for this task is the correlation density matrix (CDM) which contains all correlations between two clusters of lattice sites. We show how to extract from the CDM, a survey of the relative strengths of the system's correlations in different symmetry sectors as well as detailed information on the operators carrying long-range correlations and the spatial dependence of their correlation functions. We demonstrate this by a DMRG study of a one-dimensional spinless extended Hubbard model, while emphasizing that the proposed analysis of the CDM is not restricted to one dimension. The second project presented in this thesis is motivated by two phenomena under ongoing experimental and theoretical investigation in the context of quantum impurity models: optical absorption

  16. Matrix product state calculations for one-dimensional quantum chains and quantum impurity models

    Energy Technology Data Exchange (ETDEWEB)

    Muender, Wolfgang

    2011-09-28

    This thesis contributes to the field of strongly correlated electron systems with studies in two distinct fields thereof: the specific nature of correlations between electrons in one dimension and quantum quenches in quantum impurity problems. In general, strongly correlated systems are characterized in that their physical behaviour needs to be described in terms of a many-body description, i.e. interactions correlate all particles in a complex way. The challenge is that the Hilbert space in a many-body theory is exponentially large in the number of particles. Thus, when no analytic solution is available - which is typically the case - it is necessary to find a way to somehow circumvent the problem of such huge Hilbert spaces. Therefore, the connection between the two studies comes from our numerical treatment: they are tackled by the density matrix renormalization group (DMRG) and the numerical renormalization group (NRG), respectively, both based on matrix product states. The first project presented in this thesis addresses the problem of numerically finding the dominant correlations in quantum lattice models in an unbiased way, i.e. without using prior knowledge of the model at hand. A useful concept for this task is the correlation density matrix (CDM) which contains all correlations between two clusters of lattice sites. We show how to extract from the CDM, a survey of the relative strengths of the system's correlations in different symmetry sectors as well as detailed information on the operators carrying long-range correlations and the spatial dependence of their correlation functions. We demonstrate this by a DMRG study of a one-dimensional spinless extended Hubbard model, while emphasizing that the proposed analysis of the CDM is not restricted to one dimension. The second project presented in this thesis is motivated by two phenomena under ongoing experimental and theoretical investigation in the context of quantum impurity models: optical absorption

  17. An engineering inviscid-boundary layer method for calculation of aerodynamic heating in the leeward region

    International Nuclear Information System (INIS)

    Dirin, M.M.; Karimian, S.M.H.; Maerefat, M.

    2003-01-01

    An engineering method has been modified for the prediction of aerodynamic heating of the hypersonic bodies in the leeward region. This is achieved using our proposed new method for determining streamlines in the leeward region. The modified form of Maslen's second order relation, which calculates pressure in the shock layer explicitly, is employed. The inviscid outer flow within the shock layer is first solved. The calculated solution, then, is used to determine the flow properties at the boundary layer edge and the orientation of the surface streamlines. Boundary layer equations, written in the streamline coordinates, are integrated along the surface to obtain the rate of heat transferred to the body surface. The present method is an inverse method in which the body shape is obtained according to the shape of the shock. In general, inviscid-boundary layer engineering methods calculate accurately the orientation of streamlines in the windward side only, and therefore they are not usually applicable in the leeward region. In the present study, a new method is proposed to determine the orientation of the surface streamlines in the leeward region. Using the present method, three-dimensional hypersonic flow is solved fast and easy all around a cone. The obtained results show that the corrections presented in this study extend excellently the application of the method to the leeward region. (author)

  18. One kind of atmosphere-ocean three layer model for calculating the velocity of ocean current

    Energy Technology Data Exchange (ETDEWEB)

    Jing, Z; Xi, P

    1979-10-01

    A three-layer atmosphere-ocean model is given in this paper to calcuate the velocity of ocean current, particularly the function of the vertical coordinate, taking into consideratiln (1) the atmospheric effect on the generation of ocean current, (2) a calculated coefficient of the eddy viscosity instead of an assumed one, and (3) the sea which actually varies in depth.

  19. Data Hiding Based on a Two-Layer Turtle Shell Matrix

    Directory of Open Access Journals (Sweden)

    Xiao-Zhu Xie

    2018-02-01

    Full Text Available Data hiding is a technology that embeds data into a cover carrier in an imperceptible way while still allowing the hidden data to be extracted accurately from the stego-carrier, which is one important branch of computer science and has drawn attention of scholars in the last decade. Turtle shell-based (TSB schemes have become popular in recent years due to their higher embedding capacity (EC and better visual quality of the stego-image than most of the none magic matrices based (MMB schemes. This paper proposes a two-layer turtle shell matrix-based (TTSMB scheme for data hiding, in which an extra attribute presented by a 4-ary digit is assigned to each element of the turtle shell matrix with symmetrical distribution. Therefore, compared with the original TSB scheme, two more bits are embedded into each pixel pair to obtain a higher EC up to 2.5 bits per pixel (bpp. The experimental results reveal that under the condition of the same visual quality, the EC of the proposed scheme outperforms state-of-the-art data hiding schemes.

  20. Patterned layers of adsorbed extracellular matrix proteins: influence on mammalian cell adhesion.

    Science.gov (United States)

    Dupont-Gillain, C C; Alaerts, J A; Dewez, J L; Rouxhet, P G

    2004-01-01

    Three patterned systems aiming at the control of mammalian cell behavior are presented. The determinant feature common to these systems is the spatial distribution of extracellular matrix (ECM) proteins (mainly collagen) on polymer substrates. This distribution differs from one system to another with respect to the scale at which it is affected, from the supracellular to the supramolecular scale, and with respect to the way it is produced. In the first system, the surface of polystyrene was oxidized selectively to form micrometer-scale patterns, using photolithography. Adsorption of ECM proteins in presence of a competitor was enhanced on the oxidized domains, allowing selective cell adhesion to be achieved. In the second system, electron beam lithography was used to engrave grooves (depth and width approximately 1 microm) on a poly(methyl methacrylate) (PMMA) substratum. No modification of the surface chemistry associated to the created topography could be detected. Cell orientation along the grooves was only observed when collagen was preadsorbed on the substratum. In the third system, collagen adsorbed on PMMA was dried in conditions ensuring the formation of a nanometer-scale pattern. Cell adhesion was enhanced on such patterned collagen layers compared to smooth collagen layers.

  1. Density-matrix-functional calculations for matter in strong magnetic fields: Ground states of heavy atoms

    DEFF Research Database (Denmark)

    Johnsen, Kristinn; Yngvason, Jakob

    1996-01-01

    We report on a numerical study of the density matrix functional introduced by Lieb, Solovej, and Yngvason for the investigation of heavy atoms in high magnetic fields. This functional describes exactly the quantum mechanical ground state of atoms and ions in the limit when the nuclear charge Z...... and the electron number N tend to infinity with N/Z fixed, and the magnetic field B tends to infinity in such a way that B/Z4/3→∞. We have calculated electronic density profiles and ground-state energies for values of the parameters that prevail on neutron star surfaces and compared them with results obtained...... by other methods. For iron at B=1012 G the ground-state energy differs by less than 2% from the Hartree-Fock value. We have also studied the maximal negative ionization of heavy atoms in this model at various field strengths. In contrast to Thomas-Fermi type theories atoms can bind excess negative charge...

  2. Validity of M-3Y force equivalent G-matrix elements for calculations of the nuclear structure in heavy mass region

    International Nuclear Information System (INIS)

    Cheng Lan; Huang Weizhi; Zhou Baosen

    1996-01-01

    Using the matrix elements of M-3Y force as the equivalent G-matrix elements, the spectra of 210 Pb, 206 Pb, 206 Hg and 210 Po are calculated in the framework of the Folded Diagram Method. The results show that such equivalent matrix elements are suitable for microscopic calculations of the nuclear structure in heavy mass region

  3. An algorithm for mass matrix calculation of internally constrained molecular geometries.

    Science.gov (United States)

    Aryanpour, Masoud; Dhanda, Abhishek; Pitsch, Heinz

    2008-01-28

    Dynamic models for molecular systems require the determination of corresponding mass matrix. For constrained geometries, these computations are often not trivial but need special considerations. Here, assembling the mass matrix of internally constrained molecular structures is formulated as an optimization problem. Analytical expressions are derived for the solution of the different possible cases depending on the rank of the constraint matrix. Geometrical interpretations are further used to enhance the solution concept. As an application, we evaluate the mass matrix for a constrained molecule undergoing an electron-transfer reaction. The preexponential factor for this reaction is computed based on the harmonic model.

  4. An algorithm for mass matrix calculation of internally constrained molecular geometries

    International Nuclear Information System (INIS)

    Aryanpour, Masoud; Dhanda, Abhishek; Pitsch, Heinz

    2008-01-01

    Dynamic models for molecular systems require the determination of corresponding mass matrix. For constrained geometries, these computations are often not trivial but need special considerations. Here, assembling the mass matrix of internally constrained molecular structures is formulated as an optimization problem. Analytical expressions are derived for the solution of the different possible cases depending on the rank of the constraint matrix. Geometrical interpretations are further used to enhance the solution concept. As an application, we evaluate the mass matrix for a constrained molecule undergoing an electron-transfer reaction. The preexponential factor for this reaction is computed based on the harmonic model

  5. Global calculation of PWR reactor core using the two group energy solution by the response matrix method

    International Nuclear Information System (INIS)

    Conti, C.F.S.; Watson, F.V.

    1991-01-01

    A computational code to solve a two energy group neutron diffusion problem has been developed base d on the Response Matrix Method. That method solves the global problem of PWR core, without using the cross sections homogenization process, thus it is equivalent to a pontwise core calculation. The present version of the code calculates the response matrices by the first order perturbative method and considers developments on arbitrary order Fourier series for the boundary fluxes and interior fluxes. (author)

  6. Optical Properties of Biomass Burning Aerosols: Comparison of Experimental Measurements and T-Matrix Calculations

    Directory of Open Access Journals (Sweden)

    Samin Poudel

    2017-11-01

    Full Text Available The refractive index (RI is an important parameter in describing the radiative impacts of aerosols. It is important to constrain the RI of aerosol components, since there is still significant uncertainty regarding the RI of biomass burning aerosols. Experimentally measured extinction cross-sections, scattering cross-sections, and single scattering albedos for white pine biomass burning (BB aerosols under two different burning and sampling conditions were modeled using T-matrix theory. The refractive indices were extracted from these calculations. Experimental measurements were conducted using a cavity ring-down spectrometer to measure the extinction, and a nephelometer to measure the scattering of size-selected aerosols. BB aerosols were obtained by burning white pine using (1 an open fire in a burn drum, where the aerosols were collected in distilled water using an impinger, and then re-aerosolized after several days, and (2 a tube furnace to directly introduce the BB aerosols into an indoor smog chamber, where BB aerosols were then sampled directly. In both cases, filter samples were also collected, and electron microscopy images were used to obtain the morphology and size information used in the T-matrix calculations. The effective radius of the particles collected on filter media from the open fire was approximately 245 nm, whereas it was approximately 76 nm for particles from the tube furnace burns. For samples collected in distilled water, the real part of the RI increased with increasing particle size, and the imaginary part decreased. The imaginary part of the RI was also significantly larger than the reported values for fresh BB aerosol samples. For the particles generated in the tube furnace, the real part of the RI decreased with particle size, and the imaginary part was much smaller and nearly constant. The RI is sensitive to particle size and sampling method, but there was no wavelength dependence over the range considered (500

  7. Mutual Calculations in Creating Accounting Models: A Demonstration of the Power of Matrix Mathematics in Accounting Education

    Science.gov (United States)

    Vysotskaya, Anna; Kolvakh, Oleg; Stoner, Greg

    2016-01-01

    The aim of this paper is to describe the innovative teaching approach used in the Southern Federal University, Russia, to teach accounting via a form of matrix mathematics. It thereby contributes to disseminating the technique of teaching to solve accounting cases using mutual calculations to a worldwide audience. The approach taken in this course…

  8. An approximate method for calculating electron-phonon matrix element of a disordered transition metal and relevant comments on superconductivity

    International Nuclear Information System (INIS)

    Zhang, L.

    1981-08-01

    A method based on the tight-binding approximation is developed to calculate the electron-phonon matrix element for the disordered transition metals. With the method as a basis the experimental Tsub(c) data of the amorphous transition metal superconductors are re-analysed. Some comments on the superconductivity of the disordered materials are given

  9. Fast Near-Field Calculation for Volume Integral Equations for Layered Media

    DEFF Research Database (Denmark)

    Kim, Oleksiy S.; Meincke, Peter; Breinbjerg, Olav

    2005-01-01

    . Afterwards, the scattered electric field can be easily computed at a regular rectangular grid on any horizontal plane us-ing a 2-dimensional FFT. This approach provides significant speedup in the near-field calculation in comparison to a straightforward numerical evaluation of the ra-diation integral since......An efficient technique based on the Fast Fourier Transform (FFT) for calculating near-field scattering by dielectric objects in layered media is presented. A higher or-der method of moments technique is employed to solve the volume integral equation for the unknown induced volume current density...

  10. Validity of the M-3Y force equivalent G-matrix element for the calculations of nuclear structure in the s-d shell

    International Nuclear Information System (INIS)

    Song Hong-qiu; Wang Zixing; Cai Yanhuang; Huang Weizhi

    1987-01-01

    The matrix elements of the M-3Y force are adopted as the equivalent G-matrix elements and the folded diagram method is used to calculate the spectra of 18 O and 18 F. The results show that the matrix elements of the M-3Y force as the equivalent G-matrix elements are suitable for microscopic calculations of the nuclei in the s-d shell

  11. Calculation of Viscous Effects on Ship Wave Resistance Using Axisymmetric Boundary Layer Approaches

    Science.gov (United States)

    1985-05-13

    Layers in Pressure Gradients," NSRDC Report 3308, April 1970. 38. Garcia, J.M. and Zazurca, J.A.A., " Calculo de la Resistencia Viscosa de un Buque a...none USERS 21 ABSTRACT SECURITY CLASSIFICATION UNCLASSIFIED 22a NAME OF RESPONSIBLE INDIVIDUAL Henry T. Wang 22b TELEPHONE (Include Area Code...theory. Since then, calculation of the resistance due to the waves generated by a surface ship advancing at constant forward speed has been an area of

  12. Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors

    Energy Technology Data Exchange (ETDEWEB)

    Roemelt, Michael, E-mail: michael.roemelt@theochem.rub.de [Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany and Max-Planck Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr (Germany)

    2015-07-28

    Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group (DMRG) calculations. In the presented scheme, one first approximates the electronic ground state and a number of excited states of the Born-Oppenheimer (BO) Hamiltonian with the aid of the DMRG algorithm. Owing to the spin-adaptation of the algorithm, the total spin S is a good quantum number for these states. After the non-relativistic DMRG calculation is finished, all magnetic sublevels of the calculated states are constructed explicitly, and the SOC operator is expanded in the resulting basis. To this end, spin orbit coupled energies and wavefunctions are obtained as eigenvalues and eigenfunctions of the full Hamiltonian matrix which is composed of the SOC operator matrix and the BO Hamiltonian matrix. This treatment corresponds to a quasi-degenerate perturbation theory approach and can be regarded as the molecular equivalent to atomic Russell-Saunders coupling. For the evaluation of SOC matrix elements, the full Breit-Pauli SOC Hamiltonian is approximated by the widely used spin-orbit mean field operator. This operator allows for an efficient use of the second quantized triplet replacement operators that are readily generated during the non-relativistic DMRG algorithm, together with the Wigner-Eckart theorem. With a set of spin-orbit coupled wavefunctions at hand, the molecular g-tensors are calculated following the scheme proposed by Gerloch and McMeeking. It interprets the effective molecular g-values as the slope of the energy difference between the lowest Kramers pair with respect to the strength of the applied magnetic field. Test calculations on a chemically relevant Mo complex demonstrate the capabilities of the presented method.

  13. Calculation of the Cholesky factor directly from the stiffness matrix of the structural element

    International Nuclear Information System (INIS)

    Prates, C.L.M.; Soriano, H.L.

    1978-01-01

    The analysis of the structures of nuclear power plants requires the evaluation of the internal forces. This is attained by the solution of a system of equations. This solution takes most of the computing time and memory. One of the ways it can be achieved is based on the Cholesky factor. The structural matrix of the coeficients is transformed into an upper triangular matrix by the Cholesky decomposition. Cholesky factor can be obtained directly from the stiffness matrix of the structural element. The result can thus be obtained in a more precise and quick way. (Author)

  14. Hadron matrix elements of quark operators in the relativistic quark model, 2. Model calculation

    Energy Technology Data Exchange (ETDEWEB)

    Arisue, H; Bando, M; Toya, M [Kyoto Univ. (Japan). Dept. of Physics; Sugimoto, H

    1979-11-01

    Phenomenological studies of the matrix elements of two- and four-quark operators are made on the basis of relativistic independent quark model for typical three cases of the potentials: rigid wall, linearly rising and Coulomb-like potentials. The values of the matrix elements of two-quark operators are relatively well reproduced in each case, but those of four-quark operators prove to be too small in the independent particle treatment. It is suggested that the short-range two-quark correlations must be taken into account in order to improve the values of the matrix elements of the four-quark operators.

  15. Characterization of multi-layered impact damage in polymer matrix composites using lateral thermography

    Science.gov (United States)

    Whitlow, Travis; Sathish, Shamachary

    2017-02-01

    Polymer matrix composites (PMCs) are increasingly being integrated into aircraft structures. However, these components are susceptible to impact related delamination, which, on aircrafts, can occur due to a number of reasons during aircraft use and maintenance. Quantifying impact damage is an important aspect for life-management of aircraft and requires in-depth knowledge of the damage zone on a ply-by-ply level. Traditionally, immersion ultrasound has provided relative high resolution images of impact damage. Ultrasonic time-of-flight data can be used to determine the front surface delamination depth and an approximation of the delaminated area. However, such inspections require the material to be immersed in water and can be time consuming. The objective of this work is to develop a quick and robust methodology to non-destructively characterize multi-layered impact damage using lateral thermography. Initial results suggest lateral heat flow is sensitive to the depth of impact damage. The anticipated outcome of this project is to estimate the extent of through-thickness impact damage. Initial results are shown and future efforts are discussed.

  16. Program package for calculating matrix elements of two-cluster structures in nuclei

    International Nuclear Information System (INIS)

    Krivec, R.; Mihailovic, M.V.; Kernforschungszentrum Karlsruhe G.m.b.H.

    1982-01-01

    Matrix elements of operators between Slater determinants of two-cluster structures must be expanded into partial waves for the purpose of angular momentum projection. The expansion coefficients contain integrals over the spherical angles theta and phi. (orig.)

  17. Construction of the energy matrix for complex atoms. Part VIII: Hyperfine structure HPC calculations for terbium atom

    Science.gov (United States)

    Elantkowska, Magdalena; Ruczkowski, Jarosław; Sikorski, Andrzej; Dembczyński, Jerzy

    2017-11-01

    A parametric analysis of the hyperfine structure (hfs) for the even parity configurations of atomic terbium (Tb I) is presented in this work. We introduce the complete set of 4fN-core states in our high-performance computing (HPC) calculations. For calculations of the huge hyperfine structure matrix, requiring approximately 5000 hours when run on a single CPU, we propose the methods utilizing a personal computer cluster or, alternatively a cluster of Microsoft Azure virtual machines (VM). These methods give a factor 12 performance boost, enabling the calculations to complete in an acceptable time.

  18. Integral transport multiregion geometrical shadowing factor for the approximate collision probability matrix calculation of infinite closely packed lattices

    International Nuclear Information System (INIS)

    Jowzani-Moghaddam, A.

    1981-01-01

    An integral transport method of calculating the geometrical shadowing factor in multiregion annular cells for infinite closely packed lattices in cylindrical geometry is developed. This analytical method has been programmed in the TPGS code. This method is based upon a consideration of the properties of the integral transport method for a nonuniform body, which together with Bonalumi's approximations allows the determination of the approximate multiregion collision probability matrix for infinite closely packed lattices with sufficient accuracy. The multiregion geometrical shadowing factors have been calculated for variations in fuel pin annular segment rings in a geometry of annular cells. These shadowing factors can then be used in the calculation of neutron transport from one annulus to another in an infinite lattice. The result of this new geometrical shadowing and collision probability matrix are compared with the Dancoff-Ginsburg correction and the probability matrix using constant shadowing on Yankee fuel elements in an infinite lattice. In these cases the Dancoff-Ginsburg correction factor and collision probability matrix using constant shadowing are in difference by at most 6.2% and 6%, respectively

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

    International Nuclear Information System (INIS)

    Misfeldt, I.B.

    1987-01-01

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

  20. Calculations of the electronic levels, spin-Hamiltonian parameters and vibrational spectra for the CrCl{sub 3} layered crystals

    Energy Technology Data Exchange (ETDEWEB)

    Avram, C.N. [Faculty of Physics, West University of Timisoara, Bd. V. Parvan No. 4, 300223 Timisoara (Romania); Gruia, A.S., E-mail: adigruia@yahoo.com [Faculty of Physics, West University of Timisoara, Bd. V. Parvan No. 4, 300223 Timisoara (Romania); Brik, M.G. [College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China); Institute of Physics, University of Tartu, Ravila 14C, Tartu 50411 (Estonia); Institute of Physics, Jan Dlugosz University, Armii Krajowej 13/15, PL-42200 Czestochowa (Poland); Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw (Poland); Barb, A.M. [Faculty of Physics, West University of Timisoara, Bd. V. Parvan No. 4, 300223 Timisoara (Romania)

    2015-12-01

    Calculations of the Cr{sup 3+} energy levels, spin-Hamiltonian parameters and vibrational spectra for the layered CrCl{sub 3} crystals are reported for the first time. The crystal field parameters and the energy level scheme were calculated in the framework of the Exchange Charge Model of crystal field. The spin-Hamiltonian parameters (zero-field splitting parameter D and g-factors) for Cr{sup 3+} ion in CrCl{sub 3} crystals were obtained using two independent techniques: i) semi-empirical crystal field theory and ii) density functional theory (DFT)-based model. In the first approach, the spin-Hamiltonian parameters were calculated from the perturbation theory method and the complete diagonalization (of energy matrix) method. The infrared (IR) and Raman frequencies were calculated for both experimental and fully optimized geometry of the crystal structure, using CRYSTAL09 software. The obtained results are discussed and compared with the experimental available data.

  1. A Novel Matrix Protein Hic31 from the Prismatic Layer of Hyriopsis Cumingii Displays a Collagen-Like Structure.

    Science.gov (United States)

    Liu, Xiaojun; Zeng, Shimei; Dong, Shaojian; Jin, Can; Li, Jiale

    2015-01-01

    In this study, we clone and characterize a novel matrix protein, hic31, from the mantle of Hyriopsis cumingii. The amino acid composition of hic31 consists of a high proportion of Glycine residues (26.67%). Tissue expression detection by RT-PCR indicates that hic31 is expressed specifically at the mantle edge. In situ hybridization results reveals strong signals from the dorsal epithelial cells of the outer fold at the mantle edge, and weak signals from inner epithelial cells of the same fold, indicating that hic31 is a prismatic-layer matrix protein. Although BLASTP results identify no shared homology with other shell-matrix proteins or any other known proteins, the hic31 tertiary structure is similar to that of collagen I, alpha 1 and alpha 2. It has been well proved that collagen forms the basic organic frameworks in way of collagen fibrils and minerals present within or outside of these fibrils. Therefore, hic31 might be a framework-matrix protein involved in the prismatic-layer biomineralization. Besides, the gene expression of hic31 increase in the early stages of pearl sac development, indicating that hic31 may play important roles in biomineralization of the pearl prismatic layer.

  2. A Novel Matrix Protein Hic31 from the Prismatic Layer of Hyriopsis Cumingii Displays a Collagen-Like Structure.

    Directory of Open Access Journals (Sweden)

    Xiaojun Liu

    Full Text Available In this study, we clone and characterize a novel matrix protein, hic31, from the mantle of Hyriopsis cumingii. The amino acid composition of hic31 consists of a high proportion of Glycine residues (26.67%. Tissue expression detection by RT-PCR indicates that hic31 is expressed specifically at the mantle edge. In situ hybridization results reveals strong signals from the dorsal epithelial cells of the outer fold at the mantle edge, and weak signals from inner epithelial cells of the same fold, indicating that hic31 is a prismatic-layer matrix protein. Although BLASTP results identify no shared homology with other shell-matrix proteins or any other known proteins, the hic31 tertiary structure is similar to that of collagen I, alpha 1 and alpha 2. It has been well proved that collagen forms the basic organic frameworks in way of collagen fibrils and minerals present within or outside of these fibrils. Therefore, hic31 might be a framework-matrix protein involved in the prismatic-layer biomineralization. Besides, the gene expression of hic31 increase in the early stages of pearl sac development, indicating that hic31 may play important roles in biomineralization of the pearl prismatic layer.

  3. Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library.

    Science.gov (United States)

    Mohr, Stephan; Dawson, William; Wagner, Michael; Caliste, Damien; Nakajima, Takahito; Genovese, Luigi

    2017-10-10

    We present CheSS, the "Chebyshev Sparse Solvers" library, which has been designed to solve typical problems arising in large-scale electronic structure calculations using localized basis sets. The library is based on a flexible and efficient expansion in terms of Chebyshev polynomials and presently features the calculation of the density matrix, the calculation of matrix powers for arbitrary powers, and the extraction of eigenvalues in a selected interval. CheSS is able to exploit the sparsity of the matrices and scales linearly with respect to the number of nonzero entries, making it well-suited for large-scale calculations. The approach is particularly adapted for setups leading to small spectral widths of the involved matrices and outperforms alternative methods in this regime. By coupling CheSS to the DFT code BigDFT, we show that such a favorable setup is indeed possible in practice. In addition, the approach based on Chebyshev polynomials can be massively parallelized, and CheSS exhibits excellent scaling up to thousands of cores even for relatively small matrix sizes.

  4. Optimizing Sparse Matrix-Multiple Vectors Multiplication for Nuclear Configuration Interaction Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Aktulga, Hasan Metin [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Buluc, Aydin [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Williams, Samuel [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Yang, Chao [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    2014-08-14

    Obtaining highly accurate predictions on the properties of light atomic nuclei using the configuration interaction (CI) approach requires computing a few extremal Eigen pairs of the many-body nuclear Hamiltonian matrix. In the Many-body Fermion Dynamics for nuclei (MFDn) code, a block Eigen solver is used for this purpose. Due to the large size of the sparse matrices involved, a significant fraction of the time spent on the Eigen value computations is associated with the multiplication of a sparse matrix (and the transpose of that matrix) with multiple vectors (SpMM and SpMM-T). Existing implementations of SpMM and SpMM-T significantly underperform expectations. Thus, in this paper, we present and analyze optimized implementations of SpMM and SpMM-T. We base our implementation on the compressed sparse blocks (CSB) matrix format and target systems with multi-core architectures. We develop a performance model that allows us to understand and estimate the performance characteristics of our SpMM kernel implementations, and demonstrate the efficiency of our implementation on a series of real-world matrices extracted from MFDn. In particular, we obtain 3-4 speedup on the requisite operations over good implementations based on the commonly used compressed sparse row (CSR) matrix format. The improvements in the SpMM kernel suggest we may attain roughly a 40% speed up in the overall execution time of the block Eigen solver used in MFDn.

  5. Extending the Matrix Element Method beyond the Born approximation: calculating event weights at next-to-leading order accuracy

    Energy Technology Data Exchange (ETDEWEB)

    Martini, Till; Uwer, Peter [Humboldt-Universität zu Berlin, Institut für Physik,Newtonstraße 15, 12489 Berlin (Germany)

    2015-09-14

    In this article we illustrate how event weights for jet events can be calculated efficiently at next-to-leading order (NLO) accuracy in QCD. This is a crucial prerequisite for the application of the Matrix Element Method in NLO. We modify the recombination procedure used in jet algorithms, to allow a factorisation of the phase space for the real corrections into resolved and unresolved regions. Using an appropriate infrared regulator the latter can be integrated numerically. As illustration, we reproduce differential distributions at NLO for two sample processes. As further application and proof of concept, we apply the Matrix Element Method in NLO accuracy to the mass determination of top quarks produced in e{sup +}e{sup −} annihilation. This analysis is relevant for a future Linear Collider. We observe a significant shift in the extracted mass depending on whether the Matrix Element Method is used in leading or next-to-leading order.

  6. Extending the Matrix Element Method beyond the Born approximation: calculating event weights at next-to-leading order accuracy

    International Nuclear Information System (INIS)

    Martini, Till; Uwer, Peter

    2015-01-01

    In this article we illustrate how event weights for jet events can be calculated efficiently at next-to-leading order (NLO) accuracy in QCD. This is a crucial prerequisite for the application of the Matrix Element Method in NLO. We modify the recombination procedure used in jet algorithms, to allow a factorisation of the phase space for the real corrections into resolved and unresolved regions. Using an appropriate infrared regulator the latter can be integrated numerically. As illustration, we reproduce differential distributions at NLO for two sample processes. As further application and proof of concept, we apply the Matrix Element Method in NLO accuracy to the mass determination of top quarks produced in e"+e"− annihilation. This analysis is relevant for a future Linear Collider. We observe a significant shift in the extracted mass depending on whether the Matrix Element Method is used in leading or next-to-leading order.

  7. R-matrix calculations for electron impact excitation and their application in astrophysical plasmas

    International Nuclear Information System (INIS)

    Liang, G Y; Badnell, N R; Zhao, G; Del Zanna, G; Mason, H E; Storey, P J

    2012-01-01

    The large number of high-resolution spectra routinely recorded in the astrophysical and fusion communities leads to the need for an extensive set of accurate baseline atomic data. The advantages of the intermediate-coupling frame transformation (ICFT) R-matrix method make it feasible to provide excitation data along iso-electronic sequences (Z ≤ 36) at the high level of accuracy afforded by the R-matrix method. The resultant data helps to overcome the longstanding shortcomings in X-ray and EUV astronomy. This is one of the key goals of the UK Atomic Processes for Astrophysical Plasmas (APAP) network.

  8. Syrio. A program for the calculation of the inverse of a matrix

    International Nuclear Information System (INIS)

    Garcia de Viedma Alonso, L.

    1963-01-01

    SYRIO is a code for the inversion of a non-singular square matrix whose order is not higher than 40 for the UNIVAC-UCT (SS-90). The treatment stands from the inversion formula of sherman and Morrison, and following the Herbert S. Wilf's method for special matrices, generalize the procedure to any kind of non-singular square matrices. the limitation of the matrix order is not inherent of the program itself but imposed by the storage capacity of the computer for which it was coded. (Author)

  9. An algorithm for calculation of the Jordan canonical form of a matrix

    Science.gov (United States)

    Sridhar, B.; Jordan, D.

    1973-01-01

    Jordan canonical forms are used extensively in the literature on control systems. However, very few methods are available to compute them numerically. Most numerical methods compute a set of basis vectors in terms of which the given matrix is diagonalized when such a change of basis is possible. Here, a simple and efficient method is suggested for computing the Jordan canonical form and the corresponding transformation matrix. The method is based on the definition of a generalized eigenvector, and a natural extension of Gauss elimination techniques.

  10. Evaluation of matrix metalloproteinase and cysteine cathepsin activity in dentin hybrid layer by gelatin zymography.

    Science.gov (United States)

    Mahalaxmi, Sekar; Madhubala, Manavalan Madhana; Jayaraman, Mahendran; Sathyakumar, Shanmugasundaram

    2016-01-01

    The aim of this study was to comparatively assess the gelatinolytic activity of matrix metalloproteinases(MMPs) and Cysteine Cathepsins (CCs) in the adhesive interface using etch and rinse adhesive at different time intervals using zymographic technique. Twenty freshly extracted non-carious human third molars were used in this study. Occlusal surfaces were ground flat and 1mm thick horizontal dentin slabs were obtained from each tooth using a diamond disc. The dentin surface was polished with 600-grit silicon-carbide paper. Five out of 20 samples were directly pulverized. In the remaining fifteen samples, the dentin was etched and adhesive was applied and light cured according to the manufacturer's instructions. A 1mm thick flowable composite was build up and light cured. Bonded specimens were cut vertically into 3 to 4 dentin slabs by means of diamond disc to expose the adhesive/dentin interfaces. These were then ground down to 500 µm thick resin-dentin interface using a hard tissue microtome. These sections were then pulverised into powder. Following this, every five samples were subjected to zymographic analysis after 1 day, 7 days and 21 days. Zymograms showed clear, thicker bands on all three isoforms in the etched samples compared to control samples at 1st and 7th day intervals and became inactive at 21st day for all three isoforms. MMP 9 activity was relatively higher when compared to CCs and MMP 2. Etch and rinse adhesive activated MMPs and CCs within the hybrid layer that remained active till 7th day and no gelatinolytic activity was found on 21st day and MMPs are more active compared to CCs and MMP-2.

  11. One-nucleon removal reactions as a test of overlap functions from the one-body density matrix calculations

    International Nuclear Information System (INIS)

    Dimitrova, S.S.; Gaidarov, M.K.; Antonov, A.N.; Stoitsov, M.V.; Hodgson, P.E; Lukyanov, V.K.; Zemlyanaya, E.V.; Krumova, G.Z.

    1997-01-01

    Overlap functions and spectroscopic factors extracted from a model one-body density matrix (OBDM) accounting for short-range nucleon-nucleon correlations are used to calculate differential cross sections of (p, d) reactions and the momentum distributions of transitions to single-particle states in 16 O and 40 Ca. A comparison between the experimental (p, d) and (e, e'p) data, their DWBA and CDWIA analyses and the OBDM calculations is made. Our theoretical predictions for the spectroscopic factors are compared with the empirically extracted ones. It is shown that the overlap functions obtained within the Jastrow correlation method are applicable to the description of the quantities considered. (author)

  12. Phonon vibrational frequencies of all single-wall carbon nanotubes at the lambda point: reduced matrix calculations.

    Science.gov (United States)

    Wang, Yufang; Wu, Yanzhao; Feng, Min; Wang, Hui; Jin, Qinghua; Ding, Datong; Cao, Xuewei

    2008-12-01

    With a simple method-the reduced matrix method, we simplified the calculation of the phonon vibrational frequencies according to SWNTs structure and their phonon symmetric property and got the dispersion properties of all SWNTs at Gamma point in Brillouin zone, whose diameters lie between 0.6 and 2.5 nm. The calculating time is shrunk about 2-4 orders. A series of the dependent relationships between the diameters of SWNTs and the frequencies of Raman and IR active modes are given. Several fine structures including "glazed tile" structures in omega approximately d figures are found, which might predict a certain macro-quantum phenomenon of the phonons in SWNTs.

  13. Rational calculation accuracy in acousto-optical matrix-vector processor

    Science.gov (United States)

    Oparin, V. V.; Tigin, Dmitry V.

    1994-01-01

    The high speed of parallel computations for a comparatively small-size processor and acceptable power consumption makes the usage of acousto-optic matrix-vector multiplier (AOMVM) attractive for processing of large amounts of information in real time. The limited accuracy of computations is an essential disadvantage of such a processor. The reduced accuracy requirements allow for considerable simplification of the AOMVM architecture and the reduction of the demands on its components.

  14. Solute transport in a single fracture involving an arbitrary length decay chain with rock matrix comprising different geological layers.

    Science.gov (United States)

    Mahmoudzadeh, Batoul; Liu, Longcheng; Moreno, Luis; Neretnieks, Ivars

    2014-08-01

    A model is developed to describe solute transport and retention in fractured rocks. It accounts for advection along the fracture, molecular diffusion from the fracture to the rock matrix composed of several geological layers, adsorption on the fracture surface, adsorption in the rock matrix layers and radioactive decay-chains. The analytical solution, obtained for the Laplace-transformed concentration at the outlet of the flowing channel, can conveniently be transformed back to the time domain by the use of the de Hoog algorithm. This allows one to readily include it into a fracture network model or a channel network model to predict nuclide transport through channels in heterogeneous fractured media consisting of an arbitrary number of rock units with piecewise constant properties. More importantly, the simulations made in this study recommend that it is necessary to account for decay-chains and also rock matrix comprising at least two different geological layers, if justified, in safety and performance assessment of the repositories for spent nuclear fuel. Copyright © 2014 Elsevier B.V. All rights reserved.

  15. Application of Higher Order Fission Matrix for Real Variance Estimation in McCARD Monte Carlo Eigenvalue Calculation

    Energy Technology Data Exchange (ETDEWEB)

    Park, Ho Jin [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of); Shim, Hyung Jin [Seoul National University, Seoul (Korea, Republic of)

    2015-05-15

    In a Monte Carlo (MC) eigenvalue calculation, it is well known that the apparent variance of a local tally such as pin power differs from the real variance considerably. The MC method in eigenvalue calculations uses a power iteration method. In the power iteration method, the fission matrix (FM) and fission source density (FSD) are used as the operator and the solution. The FM is useful to estimate a variance and covariance because the FM can be calculated by a few cycle calculations even at inactive cycle. Recently, S. Carney have implemented the higher order fission matrix (HOFM) capabilities into the MCNP6 MC code in order to apply to extend the perturbation theory to second order. In this study, the HOFM capability by the Hotelling deflation method was implemented into McCARD and used to predict the behavior of a real and apparent SD ratio. In the simple 1D slab problems, the Endo's theoretical model predicts well the real to apparent SD ratio. It was noted that the Endo's theoretical model with the McCARD higher mode FS solutions by the HOFM yields much better the real to apparent SD ratio than that with the analytic solutions. In the near future, the application for a high dominance ratio problem such as BEAVRS benchmark will be conducted.

  16. Layer-by-Layer Self-Assembling Gold Nanorods and Glucose Oxidase onto Carbon Nanotubes Functionalized Sol-Gel Matrix for an Amperometric Glucose Biosensor.

    Science.gov (United States)

    Wu, Baoyan; Hou, Shihua; Miao, Zhiying; Zhang, Cong; Ji, Yanhong

    2015-09-18

    A novel amperometric glucose biosensor was fabricated by layer-by-layer self-assembly of gold nanorods (AuNRs) and glucose oxidase (GOD) onto single-walled carbon nanotubes (SWCNTs)-functionalized three-dimensional sol-gel matrix. A thiolated aqueous silica sol containing SWCNTs was first assembled on the surface of a cleaned Au electrode, and then the alternate self-assembly of AuNRs and GOD were repeated to assemble multilayer films of AuNRs-GOD onto SWCNTs-functionalized silica gel for optimizing the biosensor. Among the resulting glucose biosensors, the four layers of AuNRs-GOD-modified electrode showed the best performance. The sol-SWCNTs-(AuNRs- GOD)₄/Au biosensor exhibited a good linear range of 0.01-8 mM glucose, high sensitivity of 1.08 μA/mM, and fast amperometric response within 4 s. The good performance of the proposed glucose biosensor could be mainly attributed to the advantages of the three-dimensional sol-gel matrix and stereo self-assembly films, and the natural features of one-dimensional nanostructure SWCNTs and AuNRs. This study may provide a new facile way to fabricate the enzyme-based biosensor with high performance.

  17. Layer-by-Layer Self-Assembling Gold Nanorods and Glucose Oxidase onto Carbon Nanotubes Functionalized Sol-Gel Matrix for an Amperometric Glucose Biosensor

    Directory of Open Access Journals (Sweden)

    Baoyan Wu

    2015-09-01

    Full Text Available A novel amperometric glucose biosensor was fabricated by layer-by-layer self-assembly of gold nanorods (AuNRs and glucose oxidase (GOD onto single-walled carbon nanotubes (SWCNTs-functionalized three-dimensional sol-gel matrix. A thiolated aqueous silica sol containing SWCNTs was first assembled on the surface of a cleaned Au electrode, and then the alternate self-assembly of AuNRs and GOD were repeated to assemble multilayer films of AuNRs-GOD onto SWCNTs-functionalized silica gel for optimizing the biosensor. Among the resulting glucose biosensors, the four layers of AuNRs-GOD-modified electrode showed the best performance. The sol-SWCNTs-(AuNRs- GOD4/Au biosensor exhibited a good linear range of 0.01–8 mM glucose, high sensitivity of 1.08 μA/mM, and fast amperometric response within 4 s. The good performance of the proposed glucose biosensor could be mainly attributed to the advantages of the three-dimensional sol-gel matrix and stereo self-assembly films, and the natural features of one-dimensional nanostructure SWCNTs and AuNRs. This study may provide a new facile way to fabricate the enzyme-based biosensor with high performance.

  18. Quantum Chemical Calculations Using Accelerators: Migrating Matrix Operations to the NVIDIA Kepler GPU and the Intel Xeon Phi.

    Science.gov (United States)

    Leang, Sarom S; Rendell, Alistair P; Gordon, Mark S

    2014-03-11

    Increasingly, modern computer systems comprise a multicore general-purpose processor augmented with a number of special purpose devices or accelerators connected via an external interface such as a PCI bus. The NVIDIA Kepler Graphical Processing Unit (GPU) and the Intel Phi are two examples of such accelerators. Accelerators offer peak performances that can be well above those of the host processor. How to exploit this heterogeneous environment for legacy application codes is not, however, straightforward. This paper considers how matrix operations in typical quantum chemical calculations can be migrated to the GPU and Phi systems. Double precision general matrix multiply operations are endemic in electronic structure calculations, especially methods that include electron correlation, such as density functional theory, second order perturbation theory, and coupled cluster theory. The use of approaches that automatically determine whether to use the host or an accelerator, based on problem size, is explored, with computations that are occurring on the accelerator and/or the host. For data-transfers over PCI-e, the GPU provides the best overall performance for data sizes up to 4096 MB with consistent upload and download rates between 5-5.6 GB/s and 5.4-6.3 GB/s, respectively. The GPU outperforms the Phi for both square and nonsquare matrix multiplications.

  19. Matrix continued-fraction calculation of localization length in disordered systems

    International Nuclear Information System (INIS)

    Pastawski, H.M.; Weisz, J.F.

    1983-01-01

    A Matrix Continued-Fraction method is used to study the localization length of the states at the band center of a two dimensional crystals with disorder given by the Anderson model. It is found that exponentially localized states which scale according to the work of Mac Kinnon and Kramer, becomes weakly localized as the disorder becomes weaker, and there is some critical disorder for which the localization length does not saturate with the width of the strips, this confirms the resuts found by Pichard and Sarma. Weakly localized states are also found in one dimension for w/v [pt

  20. Matrix continued-fraction calculation of localization length in disordered systems

    International Nuclear Information System (INIS)

    Pastawski, H.M.; Weisz, J.F.

    1983-01-01

    A Matrix Continued-Fraction method is used to study the localization length of the states at the band center of a two dimensional crystal with disorder given by the Anderson model. It is found that exponentially localized states, which scale according to the work of Mac Kinnon and Kramer, becomes weakly localized as the disorder becomes weaker, and there is some critical disorder for which the localization length does not saturate with the width of the strips, this confirms the results found by Pichard and Sarma. Weakly localized states are also found in one dimension for w/v [pt

  1. Calculation of the electronic and magnetic structures of 3d impurities in the Hcp Fe matrix

    International Nuclear Information System (INIS)

    Franca, Fernando

    1995-01-01

    In this work we investigate the local magnetic properties and the electronic structure of HCP Fe, as well introducing transition metals atoms 3d (Cs, Ti, Cr, Mn, Co, Ni, Cu, Zn) in HCP iron matrix. We employed the discrete variational method (DVM), which is an orbital molecular method which incorporate the Hartree-Fock-Slater theory and the linear combination of atomic orbitals (LCAO), in the self-consistent charge approximation and the local density approximation of Von Barth and Hedin to the exchange-correlation potential. We used the embedded cluster model to investigate the electronic structure and the local magnetic properties for the central atom of a cluster of 27 atoms immersed in the microcrystal representing the HCP Fe. (author)

  2. Calculation of isotopic mass and energy production by a matrix operator method

    International Nuclear Information System (INIS)

    Lee, C.E.

    1976-08-01

    The Volterra method of the multiplicative integral is used to determine the isotopic density, mass, and energy production in linear systems. The solution method, assumptions, and limitations are discussed. The method allows a rapid accurate calculation of the change in isotopic density, mass, and energy production independent of the magnitude of the time steps, production or decay rates, or flux levels

  3. Ultrafast layer based computer-generated hologram calculation with sparse template holographic fringe pattern for 3-D object.

    Science.gov (United States)

    Kim, Hak Gu; Man Ro, Yong

    2017-11-27

    In this paper, we propose a new ultrafast layer based CGH calculation that exploits the sparsity of hologram fringe pattern in 3-D object layer. Specifically, we devise a sparse template holographic fringe pattern. The holographic fringe pattern on a depth layer can be rapidly calculated by adding the sparse template holographic fringe patterns at each object point position. Since the size of sparse template holographic fringe pattern is much smaller than that of the CGH plane, the computational load can be significantly reduced. Experimental results show that the proposed method achieves 10-20 msec for 1024x1024 pixels providing visually plausible results.

  4. Conformational study of sarcosine as probed by matrix-isolation FT-IR spectroscopy and molecular orbital calculations

    OpenAIRE

    Gómez-Zavaglia, Andrea; Fausto, R.

    2003-01-01

    Sarcosine (N-methylglycine) has been studied by matrix-isolation FT-IR spectroscopy and molecular orbital calculations undertaken at the DFT/B3LYP and MP2 levels of theory with the 6-311++G(d, p) and 6-31++G(d, p) basis set, respectively. Eleven different conformers were located in the potential energy surface (PES) of sarcosine, with the ASC conformer being the ground conformational state. This form is analogous to the glycine most stable conformer and is characterized by a NH...O= intramole...

  5. Improving the corrosion wear resistance of AISI 316L stainless steel by particulate reinforced Ni matrix composite alloying layer

    Science.gov (United States)

    Xu, Jiang; Zhuo, Chengzhi; Tao, Jie; Jiang, Shuyun; Liu, Linlin

    2009-01-01

    In order to overcome the problem of corrosion wear of AISI 316L stainless steel (SS), two kinds of composite alloying layers were prepared by a duplex treatment, consisting of Ni/nano-SiC and Ni/nano-SiO2 predeposited by brush plating, respectively, and subsequent surface alloying with Ni-Cr-Mo-Cu by a double glow process. The microstructure of the two kinds of nanoparticle reinforced Ni-based composite alloying layers was investigated by means of SEM and TEM. The electrochemical corrosion behaviour of composite alloying layers compared with the Ni-based alloying layer and 316L SS under different conditions was characterized by potentiodynamic polarization test and electrochemical impedance spectroscopy. Results showed that under alloying temperature (1000 °C) conditions, amorphous nano-SiO2 particles still retained the amorphous structure, whereas nano-SiC particles were decomposed and Ni, Cr reacted with SiC to form Cr6.5Ni2.5Si and Cr23C6. In static acidic solution, the corrosion resistance of the composite alloying layer with the brush plating Ni/nano-SiO2 particles interlayer is lower than that of the Ni-based alloying layer. However, the corrosion resistance of the composite alloying layer with the brush plating Ni/nano-SiO2 particles interlayer is prominently superior to that of the Ni-based alloying layer under acidic flow medium condition and acidic slurry flow condition. The corrosion resistance of the composite alloying layer with the brush plating Ni/nano-SiC particles interlayer is evidently lower than that of the Ni-based alloying layer, but higher than that of 316L SS under all test conditions. The results show that the highly dispersive nano-SiO2 particles are helpful in improving the corrosion wear resistance of the Ni-based alloying layer, whereas carbides and silicide phase are deleterious to that of the Ni-based alloying layer due to the fact that the preferential removal of the matrix around the precipitated phase takes place by the chemical

  6. Tribological Properties of AlSi12-Al₂O₃ Interpenetrating Composite Layers in Comparison with Unreinforced Matrix Alloy.

    Science.gov (United States)

    Dolata, Anna Janina

    2017-09-06

    Alumina-Aluminum composites with interpenetrating network structures are a new class of advanced materials with potentially better properties than composites reinforced by particles or fibers. Local casting reinforcement was proposed to take into account problems with the machinability of this type of materials and the shaping of the finished products. The centrifugal infiltration process fabricated composite castings in the form of locally reinforced shafts. The main objective of the research presented in this work was to compare the tribological properties (friction coefficient, wear resistance) of AlSi12/Al₂O₃ interpenetrating composite layers with unreinforced AlSi12 matrix areas. Profilometric tests enabled both quantitative and qualitative analyses of the wear trace that formed on investigated surfaces. It has been shown that interpenetrating composite layers are characterized by lower and more stable coefficients of friction (μ), as well as higher wear resistance than unreinforced matrix areas. At the present stage, the study confirmed that the tribological properties of the composite layers depend on the spatial structure of the ceramic reinforcement, and primarily the volume and size of alumina foam cells.

  7. LINPACK, Subroutine Library for Linear Equation System Solution and Matrix Calculation

    International Nuclear Information System (INIS)

    Dongarra, J.J.

    1979-01-01

    1 - Description of problem or function: LINPACK is a collection of FORTRAN subroutines which analyze and solve various classes of systems of simultaneous linear algebraic equations. The collection deals with general, banded, symmetric indefinite, symmetric positive definite, triangular, and tridiagonal square matrices, as well as with least squares problems and the QR and singular value decompositions of rectangular matrices. A subroutine-naming convention is employed in which each subroutine name consists of five letters which represent a coded specification (TXXYY) of the computation done by that subroutine. The first letter, T, indicates the matrix data type. Standard FORTRAN allows the use of three such types: S REAL, D DOUBLE PRECISION, and C COMPLEX. In addition, some FORTRAN systems allow a double-precision complex type: Z COMPLEX*16. The second and third letters of the subroutine name, XX, indicate the form of the matrix or its decomposition: GE: General, GB: General band, PO: Positive definite, PP: Positive definite packed, PB: Positive definite band, SI: Symmetric indefinite, SP: Symmetric indefinite packed, HI: Hermitian indefinite, HP: Hermitian indefinite packed, TR: Triangular, GT: General tridiagonal, PT: Positive definite tridiagonal, CH: Cholesky decomposition, QR: Orthogonal-triangular decomposition, SV: Singular value decomposition. The final two letters, YY, indicate the computation done by the particular subroutine: FA: Factor, CO: Factor and estimate condition, SL: Solve, DI: Determinant and/or inverse and/or inertia, DC: Decompose, UD: Update, DD: Down-date, EX Exchange. The following chart shows all the LINPACK subroutines. The initial 'S' in the names may be replaced by D, C or Z and the initial 'C' in the complex-only names may be replaced by a Z. SGE: FA, CO, SL, DI; SGB: FA, CO, SL, DI; SPO: FA, CO, SL, DI; SPP: FA, CO, SL, DI; SPB: FA, CO, SL, DI; SSI: FA, CO, SL, DI; SSP: FA, CO, SL, DI; CHI: FA, CO, SL, DI; CHP: FA, CO, SL, DI; STR

  8. Source-receptor matrix calculation with a Lagrangian particle dispersion model in backward mode

    Directory of Open Access Journals (Sweden)

    P. Seibert

    2004-01-01

    Full Text Available The possibility to calculate linear-source receptor relationships for the transport of atmospheric trace substances with a Lagrangian particle dispersion model (LPDM running in backward mode is shown and presented with many tests and examples. This mode requires only minor modifications of the forward LPDM. The derivation includes the action of sources and of any first-order processes (transformation with prescribed rates, dry and wet deposition, radioactive decay, etc.. The backward mode is computationally advantageous if the number of receptors is less than the number of sources considered. The combination of an LPDM with the backward (adjoint methodology is especially attractive for the application to point measurements, which can be handled without artificial numerical diffusion. Practical hints are provided for source-receptor calculations with different settings, both in forward and backward mode. The equivalence of forward and backward calculations is shown in simple tests for release and sampling of particles, pure wet deposition, pure convective redistribution and realistic transport over a short distance. Furthermore, an application example explaining measurements of Cs-137 in Stockholm as transport from areas contaminated heavily in the Chernobyl disaster is included.

  9. Calculation studies of a multi-layer decoupler system for a decoupled hydrogen moderator

    International Nuclear Information System (INIS)

    Ooi, M.; Kiyanagi, Y.

    2001-01-01

    We proposed a multi-layer decoupler as a method to improve pulse characteristics of emitted neutrons from a decoupled hydrogen moderator. Pulse shapes from a moderator with the multi layer-decoupler were compared with those with a traditional single layer decoupler. It was found that the multi-layer decoupler system gave better pulse characteristic with less decrease of peak intensity. (author)

  10. Synthesis and physical properties of new layered double hydroxides based on ionic liquids: Application to a polylactide matrix

    KAUST Repository

    Livi, Sébastien

    2012-12-01

    Ionic liquids based on tetraalkylphosphonium salts combined with different anions (decanoate and dodecylsulfonate) have been used as intercalating agents of layered double hydroxides (LDHs) by ion exchange. The synthesized phosphonium-treated LDHs display a dramatically improved thermal degradation and a significant increase in the interlayer distance as confirmed by thermogravimetric analysis (TGA) and X-ray Diffraction (XRD), respectively. To highlight the effect of thermostable ionic liquids, a very low amount of LDHs has been introduced within a polylactide (PLA) matrix and PLA/LDHs nanocomposites have been processed in melt by twin-screw extrusion. Then, transmission electron microscopy (TEM) analysis has been used to investigate the influence of ILs on the different morphologies of these nanocomposites. Even though the thermal stability of PLA matrix decreased, an excellent stiffness-toughness compromise has been obtained. © 2012 Elsevier Inc.

  11. Dirac R -matrix calculations for the electron-impact excitation of neutral tungsten providing noninvasive diagnostics for magnetic confinement fusion

    Science.gov (United States)

    Smyth, R. T.; Ballance, C. P.; Ramsbottom, C. A.; Johnson, C. A.; Ennis, D. A.; Loch, S. D.

    2018-05-01

    Neutral tungsten is the primary candidate as a wall material in the divertor region of the International Thermonuclear Experimental Reactor (ITER). The efficient operation of ITER depends heavily on precise atomic physics calculations for the determination of reliable erosion diagnostics, helping to characterize the influx of tungsten impurities into the core plasma. The following paper presents detailed calculations of the atomic structure of neutral tungsten using the multiconfigurational Dirac-Fock method, drawing comparisons with experimental measurements where available, and includes a critical assessment of existing atomic structure data. We investigate the electron-impact excitation of neutral tungsten using the Dirac R -matrix method, and by employing collisional-radiative models, we benchmark our results with recent Compact Toroidal Hybrid measurements. The resulting comparisons highlight alternative diagnostic lines to the widely used 400.88-nm line.

  12. Response matrix Monte Carlo based on a general geometry local calculation for electron transport

    International Nuclear Information System (INIS)

    Ballinger, C.T.; Rathkopf, J.A.; Martin, W.R.

    1991-01-01

    A Response Matrix Monte Carlo (RMMC) method has been developed for solving electron transport problems. This method was born of the need to have a reliable, computationally efficient transport method for low energy electrons (below a few hundred keV) in all materials. Today, condensed history methods are used which reduce the computation time by modeling the combined effect of many collisions but fail at low energy because of the assumptions required to characterize the electron scattering. Analog Monte Carlo simulations are prohibitively expensive since electrons undergo coulombic scattering with little state change after a collision. The RMMC method attempts to combine the accuracy of an analog Monte Carlo simulation with the speed of the condensed history methods. Like condensed history, the RMMC method uses probability distributions functions (PDFs) to describe the energy and direction of the electron after several collisions. However, unlike the condensed history method the PDFs are based on an analog Monte Carlo simulation over a small region. Condensed history theories require assumptions about the electron scattering to derive the PDFs for direction and energy. Thus the RMMC method samples from PDFs which more accurately represent the electron random walk. Results show good agreement between the RMMC method and analog Monte Carlo. 13 refs., 8 figs

  13. Some features of excited states density matrix calculation and their pairing relations in conjugated systems

    International Nuclear Information System (INIS)

    Giambiagi, M.S. de; Giambiagi, M.

    1982-01-01

    Direct PPP-type calculations of self-consistent (SC) density matrices for excited states are described and the corresponding 'thawn' molecular orbitals (MO) are discussed. Special attention is addressed to particular solutions arising in conjugated systems of a certain symmetry, and to their chemical implications. The U(2) and U(3) algebras are applied respectively to the 4-electron and 6-electron cases: a natural separation of excited states in different cases follows. A simple approach to the convergence problem for excited states is given. The complementarity relations, an alternative formulation of the pairing theorem valid for heteromolecules and non-alternant systems, allow some fruitful experimental applications. Together with the extended pairing relations shown here, they may help to rationalize general trends. (Author) [pt

  14. Self-consistent model calculations of the ordered S-matrix and the cylinder correction

    International Nuclear Information System (INIS)

    Millan, J.

    1977-11-01

    The multiperipheral ordered bootstrap of Rosenzweig and Veneziano is studied by using dual triple Regge couplings exhibiting the required threshold behavior. In the interval -0.5 less than or equal to t less than or equal to 0.8 GeV 2 self-consistent reggeon couplings and propagators are obtained for values of Regge slopes and intercepts consistent with the physical values for the leading natural-parity Regge trajectories. Cylinder effects on planar pole positions and couplings are calculated. By use of an unsymmetrical planar π--rho reggeon loop model, self-consistent solutions are obtained for the unnatural-parity mesons in the interval -0.5 less than or equal to t less than or equal to 0.6 GeV 2 . The effects of other Regge poles being neglected, the model gives a value of the π--eta splitting consistent with experiment. 24 figures, 1 table, 25 references

  15. Comparative Study of MIL-96(Al) as Continuous Metal-Organic Frameworks Layer and Mixed-Matrix Membrane.

    Science.gov (United States)

    Knebel, Alexander; Friebe, Sebastian; Bigall, Nadja Carola; Benzaqui, Marvin; Serre, Christian; Caro, Jürgen

    2016-03-23

    MIL-96(Al) layers were prepared as supported metal-organic frameworks membrane via reactive seeding using the α-alumina support as the Al source for the formation of the MIL-96(Al) seeds. Depending on the solvent mixture employed during seed formation, two different crystal morphologies, with different orientation of the transport-active channels, have been formed. This crystal orientation and habit is predefined by the seed crystals and is kept in the subsequent growth of the seeds to continuous layers. In the gas separation of an equimolar H2/CO2 mixture, the hydrogen permeability of the two supported MIL-96(Al) layers was found to be highly dependent on the crystal morphology and the accompanied channel orientation in the layer. In addition to the neat supported MIL-96(Al) membrane layers, mixed-matrix membranes (MMMs, 10 wt % filler loading) as a composite of MIL-96(Al) particles as filler in a continuous Matrimid polymer phase have been prepared. Five particle sizes of MIL-96(Al) between 3.2 μm and 55 nm were synthesized. In the preparation of the MIL-96(Al)/Matrimid MMM (10 wt % filler loading), the following preparation problems have been identified: The bigger micrometer-sized MIL-96(Al) crystals show a trend toward sedimentation during casting of the MMM, whereas for nanoparticles aggregation and recrystallization to micrometer-sized MIL-96(Al) crystals has been observed. Because of these preparation problems for MMM, the neat supported MIL-96(Al) layers show a relatively high H2/CO2 selectivity (≈9) and a hydrogen permeance approximately 2 magnitudes higher than that of the best MMM.

  16. Self-consistent ab initio Calculations for Photoionization and Electron-Ion Recombination Using the R-Matrix Method

    Science.gov (United States)

    Nahar, S. N.

    2003-01-01

    Most astrophysical plasmas entail a balance between ionization and recombination. We present new results from a unified method for self-consistent and ab initio calculations for the inverse processes of photoionization and (e + ion) recombination. The treatment for (e + ion) recombination subsumes the non-resonant radiative recombination and the resonant dielectronic recombination processes in a unified scheme (S.N. Nahar and A.K. Pradhan, Phys. Rev. A 49, 1816 (1994);H.L. Zhang, S.N. Nahar, and A.K. Pradhan, J.Phys.B, 32,1459 (1999)). Calculations are carried out using the R-matrix method in the close coupling approximation using an identical wavefunction expansion for both processes to ensure self-consistency. The results for photoionization and recombination cross sections may also be compared with state-of-the-art experiments on synchrotron radiation sources for photoionization, and on heavy ion storage rings for recombination. The new experiments display heretofore unprecedented detail in terms of resonances and background cross sections and thereby calibrate the theoretical data precisely. We find a level of agreement between theory and experiment at about 10% for not only the ground state but also the metastable states. The recent experiments therefore verify the estimated accuracy of the vast amount of photoionization data computed under the OP, IP and related works. features. Present work also reports photoionization cross sections including relativistic effects in the Breit-Pauli R-matrix (BPRM) approximation. Detailed features in the calculated cross sections exhibit the missing resonances due to fine structure. Self-consistent datasets for photoionization and recombination have so far been computed for approximately 45 atoms and ions. These are being reported in a continuing series of publications in Astrophysical J. Supplements (e.g. references below). These data will also be available from the electronic database TIPTOPBASE (http://heasarc.gsfc.nasa.gov)

  17. Mixed layer depth calculation in deep convection regions in ocean numerical models

    Science.gov (United States)

    Courtois, Peggy; Hu, Xianmin; Pennelly, Clark; Spence, Paul; Myers, Paul G.

    2017-12-01

    Mixed Layer Depths (MLDs) diagnosed by conventional numerical models are generally based on a density difference with the surface (e.g., 0.01 kg.m-3). However, the temperature-salinity compensation and the lack of vertical resolution contribute to over-estimated MLD, especially in regions of deep convection. In the present work, we examined the diagnostic MLD, associated with the deep convection of the Labrador Sea Water (LSW), calculated with a simple density difference criterion. The over-estimated MLD led us to develop a new tool, based on an observational approach, to recalculate MLD from model output. We used an eddy-permitting, 1/12° regional configuration of the Nucleus for European Modelling of the Ocean (NEMO) to test and discuss our newly defined MLD. We compared our new MLD with that from observations, and we showed a major improvement with our new algorithm. To show the new MLD is not dependent on a single model and its horizontal resolution, we extended our analysis to include 1/4° eddy-permitting simulations, and simulations using the Modular Ocean Model (MOM) model.

  18. Penetration-depth calculations in the ab and c directions in a layered S/N superconductor

    International Nuclear Information System (INIS)

    Atkinson, W.A.; Carbotte, J.P.

    1995-01-01

    We present the results of calculations of the penetration depths λ ab and λ c (the subscripts refer to the direction of the screening currents). Our model is a layered superconducting/normal metal (S/N) model, in which the two types of layers are stacked in alternating fashion. The S and N layers are coupled in a coherent fashion and the N layer is driven superconducting by a proximity effect. We calculate the penetration depths for both d-wave and s-wave order parameters for a range of interlayer coupling strengths, and we discuss the effect that the interlayer coupling has on the temperature dependence of the penetration depths. We finish by comparing our results with experimental observations of YBa 2 Cu 3 O 7

  19. Electronic and magnetic structures of GdS layers investigated by first principle and series expansions calculations

    Energy Technology Data Exchange (ETDEWEB)

    Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, 63 46000 Safi (Morocco); LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble cedex 9 (France); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco)

    2014-04-01

    Self-consistent ab initio calculations, based on Density Functional Theory (DFT) approach and using Full Potential Linear Augmented Plane Wave (FLAPW) method within GGA+U approximation, are performed to investigate both electronic and magnetic properties of the GdS layers. Polarized spin and spin–orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Gd layers. Magnetic moment considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for the High Temperature Series Expansions (HTSEs) calculations to compute other magnetic parameters. Using the Heisenberg model, the exchange interactions between the magnetic atoms Gd–Gd in the same layer and between the magnetic atoms in the adjacent bilayers are estimated. This estimate is obtained using the antiferromagnetic and ferromagnetic energies computed by abinitio calculations for GdS layers. The High Temperature Series Expansions (HTSEs) of the magnetic susceptibility of GdS with antiferromagnetic moment (m{sub Gd}) is given up to sixth order series versus of (J{sub 11}(Gd–Gd)/k{sub B}T). The Néel temperature T{sub N} is obtained by mean field theory and by HTSEs of the magnetic susceptibility series using the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is calculated for GdS layers. - Highlights: • Electronic and magnetic properties of GdS are investigated using the ab initio calculations. • Obtained data from abinitio calculations are used as input for HTSEs to compute other magnetic parameters. • Néel temperature and critical exponent are deduced using HTSE method.

  20. Electronic and magnetic structures of GdS layers investigated by first principle and series expansions calculations

    International Nuclear Information System (INIS)

    Masrour, R.; Hlil, E.K.; Hamedoun, M.; Benyoussef, A.

    2014-01-01

    Self-consistent ab initio calculations, based on Density Functional Theory (DFT) approach and using Full Potential Linear Augmented Plane Wave (FLAPW) method within GGA+U approximation, are performed to investigate both electronic and magnetic properties of the GdS layers. Polarized spin and spin–orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Gd layers. Magnetic moment considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for the High Temperature Series Expansions (HTSEs) calculations to compute other magnetic parameters. Using the Heisenberg model, the exchange interactions between the magnetic atoms Gd–Gd in the same layer and between the magnetic atoms in the adjacent bilayers are estimated. This estimate is obtained using the antiferromagnetic and ferromagnetic energies computed by abinitio calculations for GdS layers. The High Temperature Series Expansions (HTSEs) of the magnetic susceptibility of GdS with antiferromagnetic moment (m Gd ) is given up to sixth order series versus of (J 11 (Gd–Gd)/k B T). The Néel temperature T N is obtained by mean field theory and by HTSEs of the magnetic susceptibility series using the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is calculated for GdS layers. - Highlights: • Electronic and magnetic properties of GdS are investigated using the ab initio calculations. • Obtained data from abinitio calculations are used as input for HTSEs to compute other magnetic parameters. • Néel temperature and critical exponent are deduced using HTSE method

  1. Using quantitative magnetic resonance methods to understand better the gel-layer formation on polymer-matrix tablets.

    Science.gov (United States)

    Mikac, Urša; Kristl, Julijana; Baumgartner, Saša

    2011-05-01

    Magnetic resonance imaging is a powerful, non-invasive technique that can help improve our understanding of the hydrogel layer formed on swellable, polymer-matrix tablets, as well as the layer's properties and its influence on drug release. In this paper, the authors review the NMR and MRI investigations of hydrophilic, swellable polymers published since 1994. The review covers NMR studies on the properties of water and drugs within hydrated polymers. In addition, MRI studies using techniques for determining the different moving-front positions within the swollen tablets, the polymer concentration profiles across them, the influence of the incorporated drug, and so on, are presented. Some complementary methods are also briefly presented and discussed. Using MRI, the formation of a hydrogel along with simultaneous determination of the drug's position within it can be observed non-invasively. However, the MRI parameters can influence the signal's intensity and therefore they need to be considered carefully in order to prevent any misinterpretation of the results. MRI makes possible an in situ investigation of swollen-matrix tablets and provides valuable information that can lead, when combined with other techniques, to a better understanding of polymeric systems and a more effective development of optimal dosage forms.

  2. Calculation of inter-plane thermal resistance of few-layer graphene from equilibrium molecular dynamics simulations

    International Nuclear Information System (INIS)

    Ni, Y; Chalopin, Y; Volz, S

    2012-01-01

    Inter-plane thermal resistance in 5-layer graphene is calculated from equilibrium molecular dynamics (EMD) by calculating the autocorrelation function of temperature difference. Our simulated inter-plane resistance for 5-layer graphene is 4.83 × 10 −9 m 2 K/W. This data is in the same order of magnitude with the reported values from NEMD simulations and Debye model calculations, and the possible reasons for the slight differences are discussed in details. The inter-plane resistance is not dependent on temperature, according to the results of the EMD simulation. Phonon density of states (DOSs) were plotted to better understand the mechanism behind the obtained values. These results provide a better insight in the heat transfer across a few layer graphene and yield useful information on the design of graphene based thermal materials.

  3. Effect of temperature on compact layer of Pt electrode in PEMFCs by first-principles molecular dynamics calculations

    Energy Technology Data Exchange (ETDEWEB)

    He, Yang [Department of Materials Science and Engineering, China University of Petroleum (Beijing), Beijing 102249 (China); Beijing Key Laboratory of Failure, Corrosion and Protection of Oil/gas Facilities, China University of Petroleum (Beijing), Beijing 102249 (China); Chen, Changfeng, E-mail: chen_c_f@163.com [Department of Materials Science and Engineering, China University of Petroleum (Beijing), Beijing 102249 (China); Beijing Key Laboratory of Failure, Corrosion and Protection of Oil/gas Facilities, China University of Petroleum (Beijing), Beijing 102249 (China); Yu, Haobo [Department of Materials Science and Engineering, China University of Petroleum (Beijing), Beijing 102249 (China); Beijing Key Laboratory of Failure, Corrosion and Protection of Oil/gas Facilities, China University of Petroleum (Beijing), Beijing 102249 (China); Lu, Guiwu [Department of Materials Science and Engineering, China University of Petroleum (Beijing), Beijing 102249 (China)

    2017-01-15

    Highlights: • The structures of water compact layer on Pt(111) at different temperature were calculated. • The feature of chemical bond between water molecules and Pt (111) surface was discussed with temperature increased. • Temperature dependence of electrical strengths and capacitances of compact layer on Pt (111) surface was calculated. - Abstract: Formation of the double-layer electric field and capacitance of the water-metal interface is of significant interest in physicochemical processes. In this study, we perform first- principles molecular dynamics simulations on the water/Pt(111) interface to investigate the temperature dependence of the compact layer electric field and capacitance based on the calculated charge densities. On the Pt (111) surface, water molecules form ice-like structures that exhibit more disorder along the height direction with increasing temperature. The O−H bonds of more water molecules point toward the Pt surface to form Pt−H covalent bonds with increasing temperature, which weaken the corresponding O−H bonds. In addition, our calculated capacitance at 300 K is 15.2 mF/cm{sup 2}, which is in good agreement with the experimental results. As the temperature increases from 10 to 450 K, the field strength and capacitance of the compact layer on Pt (111) first increase and then decrease slightly, which is significant for understanding the water/Pt interface from atomic level.

  4. A new approach based on transfer matrix formalism to characterize porous silicon layers by reflectometry

    Energy Technology Data Exchange (ETDEWEB)

    Pirasteh, P. [RESO Laboratory (EA 3380), ENIB, CS 73862, 29238 Brest Cedex 3 (France); Optronics Laboratory, ENSSAT, UMR 6082, BP 80518, 6 rue de Kerampont, 22305 Lannion Cedex (France); Boucher, Y.G. [RESO Laboratory (EA 3380), ENIB, CS 73862, 29238 Brest Cedex 3 (France); Charrier, J.; Dumeige, Y. [Optronics Laboratory, ENSSAT, UMR 6082, BP 80518, 6 rue de Kerampont, 22305 Lannion Cedex (France)

    2007-07-01

    We use reflectometry coupled to transfer matrix formalism in order to investigate the comparative effect of surface (localized) and volume (distributed) losses inside a porous silicon monolayer. Both are modeled as fictive absorption. Surface losses are described as a Dirac-like singularity of permittivity localized at an interface whereas volume losses are described trough the imaginary part of the porous silicon complex permittivity. A good agreement with experimental data is determined by this formalism. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  5. The rigorous stochastic matrix multiplication scheme for the calculations of reduced equilibrium density matrices of open multilevel quantum systems

    International Nuclear Information System (INIS)

    Chen, Xin

    2014-01-01

    Understanding the roles of the temporary and spatial structures of quantum functional noise in open multilevel quantum molecular systems attracts a lot of theoretical interests. I want to establish a rigorous and general framework for functional quantum noises from the constructive and computational perspectives, i.e., how to generate the random trajectories to reproduce the kernel and path ordering of the influence functional with effective Monte Carlo methods for arbitrary spectral densities. This construction approach aims to unify the existing stochastic models to rigorously describe the temporary and spatial structure of Gaussian quantum noises. In this paper, I review the Euclidean imaginary time influence functional and propose the stochastic matrix multiplication scheme to calculate reduced equilibrium density matrices (REDM). In addition, I review and discuss the Feynman-Vernon influence functional according to the Gaussian quadratic integral, particularly its imaginary part which is critical to the rigorous description of the quantum detailed balance. As a result, I establish the conditions under which the influence functional can be interpreted as the average of exponential functional operator over real-valued Gaussian processes for open multilevel quantum systems. I also show the difference between the local and nonlocal phonons within this framework. With the stochastic matrix multiplication scheme, I compare the normalized REDM with the Boltzmann equilibrium distribution for open multilevel quantum systems

  6. Hyriopsis cumingii Hic52-A novel nacreous layer matrix protein with a collagen-like structure.

    Science.gov (United States)

    Liu, Xiaojun; Pu, Jingwen; Zeng, Shimei; Jin, Can; Dong, Shaojian; Li, Jiale

    2017-09-01

    Nacre is a product of a precisely regulated biomineralization process and a major contributor to the luster of pearls. Nacre is composed of calcium carbonate and an organic matrix of proteins that is secreted from mollusc mantle tissue and is exclusively associated with shell formation. In this study, hic52, a novel matrix protein gene from mantle of Hyriopsis cumingii, was cloned and functionally analyzed. The full-length cDNA of hic52 encoded 542 amino acids and contained a signal peptide of 18 amino acids. Excluding the signal peptide, the theoretical molecular mass of the polypeptide was 52.2kDa. The predicted isoelectric point was 10.37, indicating a basic shell protein. The amino acid sequence of hic52 featured high proportion of Gly (28.8%) and Gln (12.4%) residues. The predicted tertiary structure was characterized as having similarities to collagen I, alpha 1 and alpha 2 in the structure. The polypeptide sequence shared no homology with collagen. The hic52 expression pattern by quantitative real-time PCR and in situ hybridization exhibits at the dorsal epithelial cells of the mantle. Expression increased during the stages of pearl sac development. The data showed that hic52 is probably a framework shell protein that mediates and controls the nacreous biomineralization process. Copyright © 2017 Elsevier B.V. All rights reserved.

  7. Layers and Multilayers of Self-Assembled Polymers: Tunable Engineered Extracellular Matrix Coatings for Neural Cell Growth.

    Science.gov (United States)

    Landry, Michael J; Rollet, Frédéric-Guillaume; Kennedy, Timothy E; Barrett, Christopher J

    2018-03-12

    Growing primary cells and tissue in long-term cultures, such as primary neural cell culture, presents many challenges. A critical component of any environment that supports neural cell growth in vivo is an appropriate 2-D surface or 3-D scaffold, typically in the form of a thin polymer layer that coats an underlying plastic or glass substrate and aims to mimic critical aspects of the extracellular matrix. A fundamental challenge to mimicking a hydrophilic, soft natural cell environment is that materials with these properties are typically fragile and are difficult to adhere to and stabilize on an underlying plastic or glass cell culture substrate. In this review, we highlight the current state of the art and overview recent developments of new artificial extracellular matrix (ECM) surfaces for in vitro neural cell culture. Notably, these materials aim to strike a balance between being hydrophilic and soft while also being thick, stable, robust, and bound well to the underlying surface to provide an effective surface to support long-term cell growth. We focus on improved surface and scaffold coating systems that can mimic the natural physicochemical properties that enhance neuronal survival and growth, applied as soft hydrophilic polymer coatings for both in vitro cell culture and for implantable neural probes and 3-D matrixes that aim to enhance stability and longevity to promote neural biocompatibility in vivo. With respect to future developments, we outline four emerging principles that serve to guide the development of polymer assemblies that function well as artificial ECMs: (a) design inspired by biological systems and (b) the employment of principles of aqueous soft bonding and self-assembly to achieve (c) a high-water-content gel-like coating that is stable over time in a biological environment and possesses (d) a low modulus to more closely mimic soft, compliant real biological tissue. We then highlight two emerging classes of thick material coatings that

  8. Laser sintered thin layer graphene and cubic boron nitride reinforced nickel matrix nanocomposites

    Science.gov (United States)

    Hu, Zengrong; Tong, Guoquan

    2015-10-01

    Laser sintered thin layer graphene (Gr)-cubic boron nitride (CBN)-Ni nanocomposites were fabricated on AISI 4140 plate substrate. The composites fabricating process, composites microstructure and mechanical properties were studied. Scanning electron microscopy (SEM), X-ray diffraction (XRD) and Raman spectroscopy were employed to study the micro structures and composition of the composites. XRD and Raman tests proved that graphene and CBN were dispersed in the nanocomposites. Nanoindentation test results indicate the significant improvements were achieved in the composites mechanical properties.

  9. Microscopic parameters of heterostructures containing nanoclusters and thin layers of Ge in Si matrix

    CERN Document Server

    Erenburg, S B; Stepina, N P; Nikiforov, A I; Nenashev, A V; Mazalov, L N

    2001-01-01

    GeK XAFS measurements have been performed using the total electron yield detection mode for pseudomorphous Ge films deposited on Si(0 0 1) substrate via molecular beam epitaxy at 300 deg. C. The samples have been produced by thrice repeating the growing procedure separated by deposition of blocking Si layers at 500 deg. C. The local microstructure parameters (interatomic distances, Ge coordination numbers) are linked to nanostructure morphology and adequate models are suggested and discussed. It was established that pseudomorphous 4-monolayer Ge films contain 50% of Si atoms on the average. Pyramid-like, pure Ge islands formed in the Stranski-Krastanov growth are characterized by the interatomic Ge-Ge distances of 2.41 A (by 0.04 A less than in bulk Ge) and the Ge-Si distances of 2.37 A. It was revealed that the pure Ge nanoclusters are covered by a 1-2-monolayer film with admixture on the average of a 50% Si atom impurity from blocking Si layers.

  10. Single step deposition of an interacting layer of a perovskite matrix with embedded quantum dots

    Science.gov (United States)

    Ngo, Thi Tuyen; Suarez, Isaac; Sanchez, Rafael S.; Martinez-Pastor, Juan P.; Mora-Sero, Ivan

    2016-07-01

    Hybrid lead halide perovskite (PS) derivatives have emerged as very promising materials for the development of optoelectronic devices in the last few years. At the same time, inorganic nanocrystals with quantum confinement (QDs) possess unique properties that make them suitable materials for the development of photovoltaics, imaging and lighting applications, among others. In this work, we report on a new methodology for the deposition of high quality, large grain size and pinhole free PS films (CH3NH3PbI3) with embedded PbS and PbS/CdS core/shell Quantum Dots (QDs). The strong interaction between both semiconductors is revealed by the formation of an exciplex state, which is monitored by photoluminescence and electroluminescence experiments. The radiative exciplex relaxation is centered in the near infrared region (NIR), ~1200 nm, which corresponds to lower energies than the corresponding band gap of both perovskite (PS) and QDs. Our approach allows the fabrication of multi-wavelength light emitting diodes (LEDs) based on a PS matrix with embedded QDs, which show considerably low turn-on potentials. The presence of the exciplex state of PS and QDs opens up a broad range of possibilities with important implications in both LEDs and solar cells.Hybrid lead halide perovskite (PS) derivatives have emerged as very promising materials for the development of optoelectronic devices in the last few years. At the same time, inorganic nanocrystals with quantum confinement (QDs) possess unique properties that make them suitable materials for the development of photovoltaics, imaging and lighting applications, among others. In this work, we report on a new methodology for the deposition of high quality, large grain size and pinhole free PS films (CH3NH3PbI3) with embedded PbS and PbS/CdS core/shell Quantum Dots (QDs). The strong interaction between both semiconductors is revealed by the formation of an exciplex state, which is monitored by photoluminescence and

  11. Laser-induced atomic assembling of periodic layered nanostructures of silver nanoparticles in fluoro-polymer film matrix

    International Nuclear Information System (INIS)

    Bagratashvili, V N; Minaev, N V; Timashev, P S; Yusupov, V I; Rybaltovsky, A O; Firsov, V V

    2010-01-01

    Fluorinated acrylic polymer (FAP) films have been impregnated with silver precursor (Ag(hfac)COD) by supercritical fluid technique and next irradiated with laser (λ = 532 nm). Laser-chemically reduced Ag atoms have been assembled into massifs of Ag nanoparticles (3 – 8 nm) in FAP/Ag(hfac)COD films matrix in the form of periodic layered nanostructures (horizontal to film surface) with unexpectedly short period (90 – 180 nm). The wavelet analysis of TEM images reveals the existence of even shorter-period structures in such films. Photolysis with non-coherent light or pyrolysis of FAP/Ag(hfac)COD film results in formation of Ag nanoparticles massifs but free of any periodic nanoparticle assemblies. Our interpretation of the observed effect of laser formation of short-period nano-sized Ag nanoparticle assemblies is based on self-enhanced interference process in the course of modification of optical properties of film

  12. Mechanical and tribological property of single layer graphene oxide reinforced titanium matrix composite coating

    Science.gov (United States)

    Hu, Zengrong; Li, Yue; Fan, Xueliang; Chen, Feng; Xu, Jiale

    2018-04-01

    Single layer grapheme oxide Nano sheets and Nano titanium powder were dispersed in deionized water by ultrasonic dispersion. Then the mixed solution was pre-coating on AISI4140 substrate. Using laser sintering process to fabricated grapheme oxide and Ti composite coating. Microstructures and composition of the composite coating was studied by Scanning Electron Microscopy (SEM), x-ray diffract meter (XRD) and Raman spectroscopy. Raman spectrum, XRD pattern and SEM results proved that grapheme oxide sheets were dispersed in the composite coating. The composite coating had much higher average Vickers hardness values than that of pure Ti coating. The tribological performance of the composite coatings became better while the suitable GO content was selected. For the 2.5wt. % GO content coating, the friction coefficient was reduced to near 0.1.

  13. Atomistic calculation of size effects on elastic coefficients in nanometre-sized tungsten layers and wires

    International Nuclear Information System (INIS)

    Villain, P.; Beauchamp, P.; Badawi, K.F.; Goudeau, P.; Renault, P.-O.

    2004-01-01

    Equilibrium state and elastic coefficients of nanometre-sized single crystal tungsten layers and wires are investigated by atomistic simulations. The variations of the equilibrium distances as a function of the layer thickness or wire cross-section are mainly due to elastic effects of surface tension forces. A strong decrease of the Young's modulus is observed when the transverse dimensions are reduced below 2-3 nm

  14. Scanning electron microscopy analysis of fuel/matrix interaction layers in highly-irradiated U-Mo dispersion fuel plates with Al and Al-Si alloy matrices

    Energy Technology Data Exchange (ETDEWEB)

    Keiser, Dennis D. Jr; Jue, Jan Fong; Miller, Brandon D.; Gan, Jian; Robinson, Adom B.; Medvedev, Pavel; Madden, James; Wachs, Dan; Meyer, Mitch [Nuclear Fuels and Materials Division, Idaho National Laboratory (United States)

    2014-04-15

    In order to investigate how the microstructure of fuel/matrix-interaction (FMI) layers change during irradiation, different U-7Mo dispersion fuel plates have been irradiated to high fission density and then characterized using scanning electron microscopy (SEM). Specifically, samples from irradiated U-7Mo dispersion fuel elements with pure Al, Al-2Si and AA4043 (-4.5 wt.%Si) matrices were SEM characterized using polished samples and samples that were prepared with a focused ion beam (FIB). Features not observable for the polished samples could be captured in SEM images taken of the FIB samples. For the Al matrix sample, a relatively large FMI layer develops, with enrichment of Xe at the FMI layer/Al matrix interface and evidence of debonding. Overall, a significant penetration of Si from the FMI layer into the U-7Mo fuel was observed for samples with Si in the Al matrix, which resulted in a change of the size (larger) and shape (round) of the fission gas bubbles. Additionally, solid fission product phases were observed to nucleate and grow within these bubbles. These changes in the localized regions of the microstructure of the U-7Mo may contribute to changes observed in the macroscopic swelling of fuel plates with Al-Si matrices.

  15. Calculating systems-scale energy efficiency and net energy returns: A bottom-up matrix-based approach

    International Nuclear Information System (INIS)

    Brandt, Adam R.; Dale, Michael; Barnhart, Charles J.

    2013-01-01

    In this paper we expand the work of Brandt and Dale (2011) on ERRs (energy return ratios) such as EROI (energy return on investment). This paper describes a “bottom-up” mathematical formulation which uses matrix-based computations adapted from the LCA (life cycle assessment) literature. The framework allows multiple energy pathways and flexible inclusion of non-energy sectors. This framework is then used to define a variety of ERRs that measure the amount of energy supplied by an energy extraction and processing pathway compared to the amount of energy consumed in producing the energy. ERRs that were previously defined in the literature are cast in our framework for calculation and comparison. For illustration, our framework is applied to include oil production and processing and generation of electricity from PV (photovoltaic) systems. Results show that ERR values will decline as system boundaries expand to include more processes. NERs (net energy return ratios) tend to be lower than GERs (gross energy return ratios). External energy return ratios (such as net external energy return, or NEER (net external energy ratio)) tend to be higher than their equivalent total energy return ratios. - Highlights: • An improved bottom-up mathematical method for computing net energy return metrics is developed. • Our methodology allows arbitrary numbers of interacting processes acting as an energy system. • Our methodology allows much more specific and rigorous definition of energy return ratios such as EROI or NER

  16. THE CALCULATION OF STRESS-STRAIN STATE OF THREE-LAYER BEAM TAKING INTO ACCOUNT EDGE EFFECTS

    Directory of Open Access Journals (Sweden)

    Kh. M. Muselemov

    2015-01-01

    Full Text Available The work is dedicated to the calculation of the stress-strain state (SSS of the three-layer beam (TLB subject to boundary effects.In this paper, a system of differential equations of equilibrium of the threelayer beam. To solve these equations, it is necessary to know the 12 boundary conditions, co-which depend on support conditions and loading of sandwich beams under study. This system of equations is solved by the application package of mathematical modeling "Maple 5.4." The solution of this system we obtain expressions for determining de-formations and stress all components (bearing layers and filler, a three-layer beam anywhere under specified conditions of fastening the ends of the beam and its loading. 

  17. A four-layer model for calculating the dispersion and chemical conversion of pollutants in the atmosphere

    International Nuclear Information System (INIS)

    Nguyen, T.H.

    1989-01-01

    A four-layer model for the calculation of the propagation and chemical change of emitted pollutants in the ground level troposphere is presented. The following influences on the spreading of pollutants are considered: the height of the mixing layer, the orography, the horizontal and vertical advection, the horizontal and vertical diffusion, the diurnal variation of insolation, the source strength of the emissions of NO x , HC, SO 2 and CO. The knowledge of the wind field is an essential precondition for spreading calculations in the ground level troposphere. For the calculation of the wind field, a wind model is developed with the help of the variation calculation. The propagation and the chemical change of pollutants in the atmosphere in the Upper Rhine Graben are calculated for various atmospheric conditions and emission data. The influences of the wind power orography, the parametrization of the turbulent diffusion and the emission volume on the concentration of the photooxidants are studied in detail. (orig./KW) With 82 figs., 9 tabs [de

  18. Thermal stresses calculations in near-surface layers of sphere bodies, falling to the Sun

    International Nuclear Information System (INIS)

    Demchenko, B.I.; Shestakova, L.I.

    2005-01-01

    Profiles of temperature and temperature stresses in surface layers of silicate and icy spheric bodies, falling to the Sun along parabolic orbits were obtained on the base of the analytical solution of the linear heat diffusion equation. Results may be useful for thermal evolution analysis of meteor and comet bodies in the Sun system. (author)

  19. Density Functional Theory Calculations Revealing Metal-like Band Structures for Ultrathin Ge {111} and {211} Surface Layers.

    Science.gov (United States)

    Tan, Chih-Shan; Huang, Michael Hsuan-Yi

    2018-05-21

    To find out if germanium should also possess facet-dependent electrical conductivity properties, surface state density functional theory (DFT) calculations were performed on 1-6 layers of Ge (100), (110), (111), and (211) planes. Tunable Ge (100) and (110) planes always present the same semiconducting band structure with a band gap of 0.67 eV expected of bulk germanium. In contrast, 1, 2, 4, and 5 layers of Ge (111) and (211) plane models show metal-like band structures with continuous density of states (DOS) throughout the entire band. For 3 and 6 layers of Ge (111) and (211) plane models, the normal semiconducting band structure was obtained. The plane layers with metal-like band structures also show Ge-Ge bond length deviations and bond distortions, as well as significantly different 4s and 4p frontier orbital electron count and their relative percentages integrated over the valence and conduction bands from those of the semiconducting state. These differences should contribute to strikingly dissimilar band structures. The calculation results suggest observation of facet-dependent electrical conductivity properties of germanium materials, and transistors made of germanium may also need to consider the facet effects with shrinking dimensions approaching 3 nm. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-02-11

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

  1. A volume of intersection approach for on-the-fly system matrix calculation in 3D PET image reconstruction

    International Nuclear Information System (INIS)

    Lougovski, A; Hofheinz, F; Maus, J; Schramm, G; Will, E; Hoff, J van den

    2014-01-01

    The aim of this study is the evaluation of on-the-fly volume of intersection computation for system’s geometry modelling in 3D PET image reconstruction. For this purpose we propose a simple geometrical model in which the cubic image voxels on the given Cartesian grid are approximated with spheres and the rectangular tubes of response (ToRs) are approximated with cylinders. The model was integrated into a fully 3D list-mode PET reconstruction for performance evaluation. In our model the volume of intersection between a voxel and the ToR is only a function of the impact parameter (the distance between voxel centre to ToR axis) but is independent of the relative orientation of voxel and ToR. This substantially reduces the computational complexity of the system matrix calculation. Based on phantom measurements it was determined that adjusting the diameters of the spherical voxel size and the ToR in such a way that the actual voxel and ToR volumes are conserved leads to the best compromise between high spatial resolution, low noise, and suppression of Gibbs artefacts in the reconstructed images. Phantom as well as clinical datasets from two different PET systems (Siemens ECAT HR + and Philips Ingenuity-TF PET/MR) were processed using the developed and the respective vendor-provided (line of intersection related) reconstruction algorithms. A comparison of the reconstructed images demonstrated very good performance of the new approach. The evaluation showed the respective vendor-provided reconstruction algorithms to possess 34–41% lower resolution compared to the developed one while exhibiting comparable noise levels. Contrary to explicit point spread function modelling our model has a simple straight-forward implementation and it should be easy to integrate into existing reconstruction software, making it competitive to other existing resolution recovery techniques. (paper)

  2. The influence of the isolating and the intermediate layer in the photovoltaic presentation of a M.I.S. structure calculation of optimal parameters

    International Nuclear Information System (INIS)

    Viktorovitch, P.; Kamarinos, G.; Even, P.

    1976-01-01

    A photovoltaic MIS structure is examined. The fundamental function of the isolating layer and the contribution of the intermidiate layer for efficiency improvement, are shown. The undertaking illustrates that there is an optimal thickness for the intermidiary layer. With the aid of basic equations, the thickness is calculated and the results are given for silicon. (ORU) [de

  3. A photoemission moments model using density functional and transfer matrix methods applied to coating layers on surfaces: Theory

    Science.gov (United States)

    Jensen, Kevin L.; Finkenstadt, Daniel; Shabaev, Andrew; Lambrakos, Samuel G.; Moody, Nathan A.; Petillo, John J.; Yamaguchi, Hisato; Liu, Fangze

    2018-01-01

    Recent experimental measurements of a bulk material covered with a small number of graphene layers reported by Yamaguchi et al. [NPJ 2D Mater. Appl. 1, 12 (2017)] (on bialkali) and Liu et al. [Appl. Phys. Lett. 110, 041607 (2017)] (on copper) and the needs of emission models in beam optics codes have lead to substantial changes in a Moments model of photoemission. The changes account for (i) a barrier profile and density of states factor based on density functional theory (DFT) evaluations, (ii) a Drude-Lorentz model of the optical constants and laser penetration depth, and (iii) a transmission probability evaluated by an Airy Transfer Matrix Approach. Importantly, the DFT results lead to a surface barrier profile of a shape similar to both resonant barriers and reflectionless wells: the associated quantum mechanical transmission probabilities are shown to be comparable to those recently required to enable the Moments (and Three Step) model to match experimental data but for reasons very different than the assumption by conventional wisdom that a barrier is responsible. The substantial modifications of the Moments model components, motivated by computational materials methods, are developed. The results prepare the Moments model for use in treating heterostructures and discrete energy level systems (e.g., quantum dots) proposed for decoupling the opposing metrics of performance that undermine the performance of advanced light sources like the x-ray Free Electron Laser. The consequences of the modified components on quantum yield, emittance, and emission models needed by beam optics codes are discussed.

  4. Calculation of energy transfer by fission fragments from plane uranium layer to thin wire

    International Nuclear Information System (INIS)

    Pikulev, A.A.

    2006-01-01

    Energy transfer from a flat fissile uranium slab to a fine wire via fission fragments is calculated. The rate of energy transfer versus the thicknesses of the slab and protecting aluminum film, as well as the wire-slab gap, is found. An expression for the absorption coefficient of the wire is derived, and the effect the thickness of the wire has on the energy transfer process is studied. The amount of the edge effect for a finite-size uranium slab is demonstrated with calculations for vacuum conditions and for argon under a pressure of 0.25 atm [ru

  5. Tuning the Transport Properties of Layered Materials for Thermoelectric Applications using First-Principles Calculations

    KAUST Repository

    Saeed, Yasir

    2014-05-11

    Thermoelectric materials can convert waste heat into electric power and thus provide a way to reduce the dependence on fossil fuels. Our aim is to model the underlying materials properties and, in particular, the transport as controlled by electrons and lattice vibrations. The goal is to develop an understanding of the thermoelectric properties of selected materials at a fundamental level. The structural, electronic, optical, and phononic properties are studied in order to tune the transport, focusing on KxRhO2, NaxRhO2, PtSb2 and Bi2Se3. The investigations are based on density functional theory as implemented in the all electron linearized augmented plane wave plus local orbitals WIEN2k and pseudo potential Quantum-ESPRESSO codes. The thermoelectric properties are derived from Boltzmann transport theory under the constant relaxation time approximation, using the BoltzTraP code. We will discuss first the changes in the electronic band structure under variation of the cation concentration in layered KxRhO2 in the 2H phase and NaxRhO2 in the 3R phase. We will also study the hydrated phase. The deformations of the RhO6 octahedra turn out to govern the thermoelectric properties, where the high Seebeck coefficient results from ”pudding mold" bands. We investigate the thermoelectric properties of electron and hole doped PtSb2, which is not a layered material but shares “pudding mold" bands. PtSb2 has a high Seebeck coefficient at room temperature, which increases significantly under As alloying by bandgap opening and reduction of the lattice thermal conductivity. Bi2Se3 (bulk and thin film) has a larger bandgap then the well-known thermoelectric material Bi2Te3, which is important at high temperature. The structural stability, electronic structure, and transport properties of one to six quintuple layers of Bi2Se3 will be discussed. We also address the effect of strain on a single quintuple layer by phonon band structures. We will analyze the electronic and transport

  6. Numerical calculation of boundary layers and wake characteristics of high-speed trains with different lengths

    Science.gov (United States)

    Zhou, Dan; Niu, Jiqiang

    2017-01-01

    Trains with different numbers of cars running in the open air were simulated using the delayed detached-eddy simulation (DDES). The numbers of cars included in the simulation are 3, 4, 5 and 8. The aim of this study was to investigate how train length influences the boundary layer, the wake flow, the surface pressure, the aerodynamic drag and the friction drag. To certify the accuracy of the mesh and methods, the drag coefficients from numerical simulation of trains with 3 cars were compared with those from the wind tunnel test, and agreement was obtained. The results show that the boundary layer is thicker and the wake vortices are less symmetric as the train length increases. As a result, train length greatly affects pressure. The upper surface pressure of the tail car reduced by 2.9%, the side surface pressure of the tail car reduced by 8.3% and the underneath surface pressure of the tail car reduced by 19.7% in trains that included 3 cars to those including 8 cars. In addition, train length also has a significant effect on the friction drag coefficient and the drag coefficient. The friction drag coefficient of each car in a configuration decreases along the length of the train. In a comparison between trains consisting of 3 cars to those consisting of 8 cars, the friction drag coefficient of the tail car reduced by 8.6% and the drag coefficient of the tail car reduced by 3.7%. PMID:29261758

  7. General transfer matrix formalism to calculate DNA-protein-drug binding in gene regulation: application to OR operator of phage lambda.

    Science.gov (United States)

    Teif, Vladimir B

    2007-01-01

    The transfer matrix methodology is proposed as a systematic tool for the statistical-mechanical description of DNA-protein-drug binding involved in gene regulation. We show that a genetic system of several cis-regulatory modules is calculable using this method, considering explicitly the site-overlapping, competitive, cooperative binding of regulatory proteins, their multilayer assembly and DNA looping. In the methodological section, the matrix models are solved for the basic types of short- and long-range interactions between DNA-bound proteins, drugs and nucleosomes. We apply the matrix method to gene regulation at the O(R) operator of phage lambda. The transfer matrix formalism allowed the description of the lambda-switch at a single-nucleotide resolution, taking into account the effects of a range of inter-protein distances. Our calculations confirm previously established roles of the contact CI-Cro-RNAP interactions. Concerning long-range interactions, we show that while the DNA loop between the O(R) and O(L) operators is important at the lysogenic CI concentrations, the interference between the adjacent promoters P(R) and P(RM) becomes more important at small CI concentrations. A large change in the expression pattern may arise in this regime due to anticooperative interactions between DNA-bound RNA polymerases. The applicability of the matrix method to more complex systems is discussed.

  8. Phenomenological model of nanocluster in polymer matrix

    International Nuclear Information System (INIS)

    Oksengendler, B.L.; Turaeva, N.N.; Azimov, J.; Rashidova, S.Sh.

    2010-01-01

    The phenomenological model of matrix nanoclusters is presented based on the Wood-Saxon potential used in nuclear physics. In frame of this model the following problems have been considered: calculation of width of diffusive layer between nanocluster and matrix, definition of Tamm surface electronic state taking into account the diffusive layer width, receiving the expression for specific magnetic moment of nanoclusters taking into account the interface width. (authors)

  9. A-centres build-up kinetics in the conductive matrix of pulled n-type silicon with calculation of their recharges at defect clusters

    International Nuclear Information System (INIS)

    Dolgolenko, A.P.; Fishchuk, I.I.

    1981-01-01

    Pulled n-Si samples with rho approximately 40 Ωcm are investigated after irradiation with different doses of fast-pile neutrons. It is known that the simple defects are created not only in the conductive matrix but also in the region of the space charge of defect clusters. Then the charge state, for example, of A-centres in the region of the space charge is defined by both, the temperature and the value of the electrostatical potential. If this circumstance is not taken into account the calculation of the conductive volume is not precise enough. In the present paper the temperature dependence of the volume fraction is calculated, in which the space charge of defect clusters occurs, taking into account the recharges of A-centres in the region of the space charge. Using the expression obtained the A-centres build-up kinetics in the conductive matrix of pulled n-type silicon is calculated. (author)

  10. Comparison of Conjugate Gradient Density Matrix Search and Chebyshev Expansion Methods for Avoiding Diagonalization in Large-Scale Electronic Structure Calculations

    Science.gov (United States)

    Bates, Kevin R.; Daniels, Andrew D.; Scuseria, Gustavo E.

    1998-01-01

    We report a comparison of two linear-scaling methods which avoid the diagonalization bottleneck of traditional electronic structure algorithms. The Chebyshev expansion method (CEM) is implemented for carbon tight-binding calculations of large systems and its memory and timing requirements compared to those of our previously implemented conjugate gradient density matrix search (CG-DMS). Benchmark calculations are carried out on icosahedral fullerenes from C60 to C8640 and the linear scaling memory and CPU requirements of the CEM demonstrated. We show that the CPU requisites of the CEM and CG-DMS are similar for calculations with comparable accuracy.

  11. Electrolyte loss mechanism of molten carbonate fuel cells. 2.; Application to the cell with matrix electrolyte layer; Yoyu tansan`engata nenryo denchi ni okeru denkaishitsu loss kiko ni tsuite. 2.; Matrix gata denkaishitsuso wo yusuru denchi eno oyo

    Energy Technology Data Exchange (ETDEWEB)

    Sonai, A; Murata, K [Toshiba Research and Development Center, Kawasaki (Japan)

    1993-11-01

    A single cell of molten carbonate fuel cell using a matrix electrolyte layer fabricated by using the doctor blade process has been operated for several thousand hours, measured of electrolyte loss amount, and analyzed by using a new electrolyte loss mechanism. The result may be summarized as follows: according to a result of measuring the matrix layer pore distribution, the average pore size has increased little by little; pores with diameters greater than 2 {mu}m at which no electrolyte retention becomes possible remain at nearly constant ratio up to 1800 hours, but increased after 2500 hours; the pore capacity in ports with the largest electrolyte retaining diameter of 2 {mu}m or less showed slight decrease with time in the anode, and an initial decrease followed by flatness, and then a sharp decrease after 1800 hours in the matrix layer; the electrolyte loss measurement values have remained nearly constant for 25 hours to 1800 hours, but increased sharply thereafter; and the electrolyte loss in this single cell due to pore capacity decrease in pores as power generating parts with diameters smaller than 2 {mu}m was explained quantitatively by a new electrolyte loss mechanism. 11 refs., 6 figs.

  12. Electric potential calculation in molecular simulation of electric double layer capacitors

    International Nuclear Information System (INIS)

    Wang, Zhenxing; Laird, Brian B; Olmsted, David L; Asta, Mark

    2016-01-01

    For the molecular simulation of electric double layer capacitors (EDLCs), a number of methods have been proposed and implemented to determine the one-dimensional electric potential profile between the two electrodes at a fixed potential difference. In this work, we compare several of these methods for a model LiClO 4 -acetonitrile/graphite EDLC simulated using both the traditional fixed-charged method (FCM), in which a fixed charge is assigned a priori to the electrode atoms, or the recently developed constant potential method (CPM) (2007 J. Chem. Phys . 126 084704), where the electrode charges are allowed to fluctuate to keep the potential fixed. Based on an analysis of the full three-dimensional electric potential field, we suggest a method for determining the averaged one-dimensional electric potential profile that can be applied to both the FCM and CPM simulations. Compared to traditional methods based on numerically solving the one-dimensional Poisson’s equation, this method yields better accuracy and no supplemental assumptions. (paper)

  13. Performance Calculations for a Boundary-Layer-Ingesting Fan Stage from Sparse Measurements

    Science.gov (United States)

    Hirt, Stefanie M.; Wolter, John D.; Arend, David J.; Hearn, Tristan A.; Hardin, Larry W.; Gazzaniga, John A.

    2018-01-01

    A test of the Boundary Layer Ingesting-Inlet / Distortion-Tolerant Fan was completed in NASA Glenn's 8-Foot by 6-Foot supersonic wind tunnel. Inlet and fan performance were measured by surveys using a set of rotating rake arrays upstream and downstream of the fan stage. Surveys were conducted along the 100 percent speed line and a constant exit corrected flow line passing through the aerodynamic design point. These surveys represented only a small fraction of the data collected during the test. For other operating points, data was recorded as snapshots without rotating the rakes which resulted in a sparser set of recorded data. This paper will discuss analysis of these additional, lower measurement density data points to expand our coverage of the fan map. Several techniques will be used to supplement the snapshot data at test conditions where survey data also exists. The supplemented snapshot data will be compared with survey results to assess the quality of the approach. Effective methods will be used to analyze the data set for which only snapshots exist.

  14. Replacement of unsteady heat transfer coefficient by equivalent steady-state one when calculating temperature oscillations in a thermal layer

    Science.gov (United States)

    Supel'nyak, M. I.

    2017-11-01

    Features of calculation of temperature oscillations which are damped in a surface layer of a solid and which are having a small range in comparison with range of temperature of the fluid medium surrounding the solid at heat transfer coefficient changing in time under the periodic law are considered. For the specified case the equations for approximate definition of constant and oscillating components of temperature field of a solid are received. The possibility of use of appropriately chosen steady-state coefficient when calculating the temperature oscillations instead of unsteady heat-transfer coefficient is investigated. Dependence for definition of such equivalent constant heat-transfer coefficient is determined. With its help the research of temperature oscillations of solids with canonical form for some specific conditions of heat transfer is undertaken. Comparison of the obtained data with results of exact solutions of a problem of heat conductivity by which the limits to applicability of the offered approach are defined is carried out.

  15. Quantum-mechanical calculation of carrier distribution in MOS accumulation and strong inversion layers

    Directory of Open Access Journals (Sweden)

    Chien-Wei Lee

    2013-10-01

    Full Text Available We derive a statistical physics model of two-dimensional electron gas (2DEG and propose an accurate approximation method for calculating the quantum-mechanical effects of metal-oxide-semiconductor (MOS structure in accumulation and strong inversion regions. We use an exponential surface potential approximation in solving the quantization energy levels and derive the function of density of states in 2D to 3D transition region by applying uncertainty principle and Schrödinger equation in k-space. The simulation results show that our approximation method and theory of density of states solve the two major problems of previous researches: the non-negligible error caused by the linear potential approximation and the inconsistency of density of states and carrier distribution in 2D to 3D transition region.

  16. A model for calculating EM field in layered medium with application to biological implants

    International Nuclear Information System (INIS)

    Salehi-Reyhani, S.M.

    2001-01-01

    Modern wireless telecommunication devices (GSM Mobile system) (cellular telephones and wireless modems on laptop computers) have the potential to interfere with implantable medical devices/prostheses and cause possible malfunction. An implant of resonant dimensions within a homogeneous dielectric lossy sphere can enhance local values of SAR (the specific absorption rate). Also antenna radiation pattern and other characteristics are significantly altered by the presence of the composite dielectric entities such as the human body. Besides, the current safety limits do not take into account the possible effect of hot spots arising from metallic implants resonant at mobile phone frequencies. Although considerable attention has been given to study and measurement of scattering from a dielectric sphere, no rigorous treatment using electromagnetic theory has been given to the implanted dielectric spherical head/cylindrical body. This thesis aims to deal with the scattering of a plane electromagnetic wave from a perfectly conducting or dielectric spherical/cylindrical implant of electrically small radius (of resonant length), embedded eccentrically into a dielectric spherical head model. The method of dyadic Green's function (DGF) for spherical vector wave functions is used. Analytical expressions for the scattered fields of both cylindrical and spherical implants as well as layered spherical head and cylindrical torso models are obtained separately in different chapters. The whole structure is assumed to be uniform along the propagation direction. To further check the accuracy of the proposed solution, the numerical results from the analytical expressions computed for the problem of implanted head/body are compared with the numerical results from the Finite-Difference Time-Domain (FDTD) method using the EMU-FDTD Electromagnetic simulator. Good agreement is observed between the numerical results based on the proposed method and the FDTD numerical technique. This research

  17. Multi-layer Lanczos iteration approach to calculations of vibrational energies and dipole transition intensities for polyatomic molecules

    International Nuclear Information System (INIS)

    Yu, Hua-Gen

    2015-01-01

    We report a rigorous full dimensional quantum dynamics algorithm, the multi-layer Lanczos method, for computing vibrational energies and dipole transition intensities of polyatomic molecules without any dynamics approximation. The multi-layer Lanczos method is developed by using a few advanced techniques including the guided spectral transform Lanczos method, multi-layer Lanczos iteration approach, recursive residue generation method, and dipole-wavefunction contraction. The quantum molecular Hamiltonian at the total angular momentum J = 0 is represented in a set of orthogonal polyspherical coordinates so that the large amplitude motions of vibrations are naturally described. In particular, the algorithm is general and problem-independent. An application is illustrated by calculating the infrared vibrational dipole transition spectrum of CH based on the ab initio T8 potential energy surface of Schwenke and Partridge and the low-order truncated ab initio dipole moment surfaces of Yurchenko and co-workers. A comparison with experiments is made. The algorithm is also applicable for Raman polarizability active spectra

  18. Metal-like Band Structures of Ultrathin Si {111} and {112} Surface Layers Revealed through Density Functional Theory Calculations.

    Science.gov (United States)

    Tan, Chih-Shan; Huang, Michael H

    2017-09-04

    Density functional theory calculations have been performed on Si (100), (110), (111), and (112) planes with tunable number of planes for evaluation of their band structures and density of states profiles. The purpose is to see whether silicon can exhibit facet-dependent properties derived from the presence of a thin surface layer having different band structures. No changes have been observed for single to multiple layers of Si (100) and (110) planes with a consistent band gap between the valence band and the conduction band. However, for 1, 2, 4, and 5 Si (111) and (112) planes, metal-like band structures were obtained with continuous density of states going from the valence band to the conduction band. For 3, 6, and more Si (111) planes, as well as 3 and 6 Si (112) planes, the same band structure as that seen for Si (100) and (110) planes has been obtained. Thus, beyond a layer thickness of five Si (111) planes at ≈1.6 nm, normal semiconductor behavior can be expected. The emergence of metal-like band structures for the Si (111) and (112) planes are related to variation in Si-Si bond length and bond distortion plus 3s and 3p orbital electron contributions in the band structure. This work predicts possession of facet-dependent electrical properties of silicon with consequences in FinFET transistor design. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Ab Initio factorized LCAO calculations of the electronic band structure of ZnSe, ZnS, and the (ZnSe)1(ZnS)1 strained-layer superlattice

    International Nuclear Information System (INIS)

    Marshall, T.S.; Wilson, T.M.

    1992-01-01

    The authors report on the results of electronic band structure calculations of bulk ZnSe, bulk ZnS and the (ZnSe) 1 (ZnS) 1 , strained-layer superlattice (SLS) using the ab initio factorized linear combination of atomic orbitals method. The bulk calculations were done using the standard primitive nonrectangular 2-atom zinc blende unit cell, while the SLS calculation was done using a primitive tetragonal 4-atom unit cell modeled from the CuAu I structure. The analytic fit to the SLS crystalline potential was determined by using the nonlinear coefficients from the bulk fits. The CPU time saved by factorizing the energy matrix integrals and using a rectangular unit cell is discussed

  20. Transient integral boundary layer method to calculate the translesional pressure drop and the fractional flow reserve in myocardial bridges

    Directory of Open Access Journals (Sweden)

    Möhlenkamp Stefan

    2006-06-01

    Full Text Available Abstract Background The pressure drop – flow relations in myocardial bridges and the assessment of vascular heart disease via fractional flow reserve (FFR have motivated many researchers the last decades. The aim of this study is to simulate several clinical conditions present in myocardial bridges to determine the flow reserve and consequently the clinical relevance of the disease. From a fluid mechanical point of view the pathophysiological situation in myocardial bridges involves fluid flow in a time dependent flow geometry, caused by contracting cardiac muscles overlying an intramural segment of the coronary artery. These flows mostly involve flow separation and secondary motions, which are difficult to calculate and analyse. Methods Because a three dimensional simulation of the haemodynamic conditions in myocardial bridges in a network of coronary arteries is time-consuming, we present a boundary layer model for the calculation of the pressure drop and flow separation. The approach is based on the assumption that the flow can be sufficiently well described by the interaction of an inviscid core and a viscous boundary layer. Under the assumption that the idealised flow through a constriction is given by near-equilibrium velocity profiles of the Falkner-Skan-Cooke (FSC family, the evolution of the boundary layer is obtained by the simultaneous solution of the Falkner-Skan equation and the transient von-Kármán integral momentum equation. Results The model was used to investigate the relative importance of several physical parameters present in myocardial bridges. Results have been obtained for steady and unsteady flow through vessels with 0 – 85% diameter stenosis. We compare two clinical relevant cases of a myocardial bridge in the middle segment of the left anterior descending coronary artery (LAD. The pressure derived FFR of fixed and dynamic lesions has shown that the flow is less affected in the dynamic case, because the distal

  1. Mechanical properties of layered oxysulfide CaZnOS from first principle calculations

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Zhi-Jun [Department of Physics, Dongguk University, Pildong-ro, Choong-gu, Seoul, 100-715 (Korea, Republic of); Feng, Ang [Key Laboratory of Transparent Opto-Functional Inorganic Materials of Chinese Academy of Sciences, Shanghai Institute of Ceramics, Shanghai, 200050 (China); Zhang, Shao-Lin; Zhang, Wei-Bin [Department of Physics, Dongguk University, Pildong-ro, Choong-gu, Seoul, 100-715 (Korea, Republic of); Yang, Woochul, E-mail: wyang@dongguk.edu [Department of Physics, Dongguk University, Pildong-ro, Choong-gu, Seoul, 100-715 (Korea, Republic of)

    2016-06-15

    Elastic and tensile properties of mixed-anion oxysulfide CaZnOS have been theoretically investigated by first principle method of density functional theory (DFT). Elastic constants were obtained by stress–strain relationships, and bulk structure parameters including bulk modulus, shear modulus, as well as Poisson's ratio were then calculated using Voigt-Reuses-Hill (VRH) approximation. The results of shear anisotropic factors, compressibility anisotropic factor and directional Young's modulus showed that CaZnOS is almost elastically isotropic in {001} planes and maintains elastic anisotropy in {100} or {010} planes. Chemical bond anisotropy shown by Mulliken atomic charges and bond overlap populations is responsible for the elastic anisotropy behavior aforementioned. Moreover, theoretical uniaxial and biaxial tensile results showed the crystal collapsed at strain more than 12%, except in the biaxial extension where CaZnOS collapsed at strain of 7%. - Highlights: • Elastic and theoretical tensile properties of CaZnOS have been investigated by first principle method. • CaZnOS is elastically isotropic in {001} planes and maintains elastic anisotropy in {100} or {010} planes. • Mulliken atomic charges and bond overlap populations are responsible for the elastic anisotropy behavior.

  2. Comment on "Electron impact excitation of N-like ions from the ICFT R-matrix calculation" by HB Wang, G Jiang, XF Li, and ZC He in At. Data Nucl. Data Tables 120 (2018) 373-429

    Science.gov (United States)

    Aggarwal, Kanti M.

    2018-03-01

    The paper "Electron impact excitation of N-like ions from the ICFT R-matrix calculation" by Wang et al. [1] lacks details of calculations, presents only limited data, and has a few anomalies, as listed below.

  3. A large-scale R-matrix calculation for electron-impact excitation of the Ne2 +, O-like ion

    OpenAIRE

    McLaughlin , B M; Lee , Teck-Ghee; Ludlow , J A; Landi , E; Loch , S D; Pindzola , M S; Ballance , C P

    2011-01-01

    Abstract The five J? levels within a np2 or np4 ground state complex provide an excellent testing ground for the comparison of theoretical line ratios with astrophysically observed values, in addition to providing valuable electron temperature and density diagnostics. The low temperature nature of the line ratios ensure that the theoretically derived values are sensitive to the underlying atomic structure and electron-impact excitation rates. Previous R- matrix calculations for the O-like ...

  4. Calculation of concrete shielding wall thickness for 450kVp X-ray tube with MCNP simulation and result comparison with half value layer method calculation

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Sang Heon; Lee, Eun Joong; Kim, Chan Kyu; Cho, Gyu Seong [Dept. of Nuclear and Quantum Engineering, KAIST, Daejeon (Korea, Republic of); Hur, Sam Suk [Sam Yong Inspection Engineering Co., Ltd., Seoul (Korea, Republic of)

    2016-11-15

    Radiation generating devices must be properly shielded for their safe application. Although institutes such as US National Bureau of Standards and National Council on Radiation Protection and Measurements (NCRP) have provided guidelines for shielding X-ray tube of various purposes, industry people tend to rely on 'Half Value Layer (HVL) method' which requires relatively simple calculation compared to the case of those guidelines. The method is based on the fact that the intensity, dose, and air kerma of narrow beam incident on shielding wall decreases by about half as the beam penetrates the HVL thickness of the wall. One can adjust shielding wall thickness to satisfy outside wall dose or air kerma requirements with this calculation. However, this may not always be the case because 1) The strict definition of HVL deals with only Intensity, 2) The situation is different when the beam is not 'narrow'; the beam quality inside the wall is distorted and related changes on outside wall dose or air kerma such as buildup effect occurs. Therefore, sometimes more careful research should be done in order to verify the effect of shielding specific radiation generating device. High energy X-ray tubes which is operated at the voltage above 400 kV that are used for 'heavy' nondestructive inspection is an example. People have less experience in running and shielding such device than in the case of widely-used low energy X-ray tubes operated at the voltage below 300 kV. In this study, Air Kerma value per week, outside concrete shielding wall of various thickness surrounding 450 kVp X-ray tube were calculated using MCNP simulation with the aid of Geometry Splitting method which is a famous Variance Reduction technique. The comparison between simulated result, HVL method result, and NCRP Report 147 safety goal 0.02 mGy wk-1 on Air Kerma for the place where the public are free to pass showed that concrete wall of thickness 80 cm is needed to achieve the

  5. Calculation of concrete shielding wall thickness for 450kVp X-ray tube with MCNP simulation and result comparison with half value layer method calculation

    International Nuclear Information System (INIS)

    Lee, Sang Heon; Lee, Eun Joong; Kim, Chan Kyu; Cho, Gyu Seong; Hur, Sam Suk

    2016-01-01

    Radiation generating devices must be properly shielded for their safe application. Although institutes such as US National Bureau of Standards and National Council on Radiation Protection and Measurements (NCRP) have provided guidelines for shielding X-ray tube of various purposes, industry people tend to rely on 'Half Value Layer (HVL) method' which requires relatively simple calculation compared to the case of those guidelines. The method is based on the fact that the intensity, dose, and air kerma of narrow beam incident on shielding wall decreases by about half as the beam penetrates the HVL thickness of the wall. One can adjust shielding wall thickness to satisfy outside wall dose or air kerma requirements with this calculation. However, this may not always be the case because 1) The strict definition of HVL deals with only Intensity, 2) The situation is different when the beam is not 'narrow'; the beam quality inside the wall is distorted and related changes on outside wall dose or air kerma such as buildup effect occurs. Therefore, sometimes more careful research should be done in order to verify the effect of shielding specific radiation generating device. High energy X-ray tubes which is operated at the voltage above 400 kV that are used for 'heavy' nondestructive inspection is an example. People have less experience in running and shielding such device than in the case of widely-used low energy X-ray tubes operated at the voltage below 300 kV. In this study, Air Kerma value per week, outside concrete shielding wall of various thickness surrounding 450 kVp X-ray tube were calculated using MCNP simulation with the aid of Geometry Splitting method which is a famous Variance Reduction technique. The comparison between simulated result, HVL method result, and NCRP Report 147 safety goal 0.02 mGy wk-1 on Air Kerma for the place where the public are free to pass showed that concrete wall of thickness 80 cm is needed to achieve the safety goal

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

    International Nuclear Information System (INIS)

    Fazeli, Mohammadreza; Hinebaugh, James; Bazylak, Aimy

    2016-01-01

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

  7. Calculation of Buildup Factor for Gamma-ray Exposure in Two Layered Shields Made of Water and Lead

    International Nuclear Information System (INIS)

    Al-Saadi, A.H.

    2012-01-01

    The buildup factor for gamma ray exposure is most useful in calculations for biological protective shields.The buildup factors for gamma ray exposure were calculated in tow layered shields consist of water-lead and lead-water up to optical Thickness 20 mean free path (mfp) at gamma ray energies 1, 2 and 6MeV by using kalos's formula.The program has been designed to work at any atomic number of the attenuating medium, photon energy, slab thickness and and the arrangement of materials.The results obtained in this search leading to the buildup factor for gamma ray exposure at energies (1and2MeV) in lead-water were higher than the reverse case,while at energy 6 MeV the effect was opposite.The calculated data were parameterized by an empirical formula as a function of optical thickness of tow materials.The results obtained were in reasonable agreement with a previous work

  8. Matrix infrared spectra and electronic structure calculations of the first actinide borylene: FB=ThF(2).

    Science.gov (United States)

    Wang, Xuefeng; Roos, Björn O; Andrews, Lester

    2010-03-14

    Laser-ablated Th atoms react with BF(3) during condensation in excess argon at 6 K to form the first actinide borylene (FB=ThF(2)) and actinide-boron multiple bond. Three new product absorptions in the B-F and Th-F stretching regions of matrix infrared spectra are assigned to FB=ThF(2) from comparison to theoretically predicted vibrational frequencies.

  9. Approximate model for calculating overall heat transfer between overlying immiscible liquid layers with bubble-induced liquid entrainment

    International Nuclear Information System (INIS)

    Greene, G.A.; Schwarz, C.E.

    1982-01-01

    In the event a commercial power reactor is subjected to a Class 9 accident resulting in gross core melting and reactor pressure vessel penetration, it has been shown that the containment integrity may subsequently be threatened by steam overpressurization, combustible gas reactions, and basemat penetration. A major contributor to these events would be the interaction of molten core debris with the structural concrete. Modeling of core-concrete interactions involves many poorly understood and complicated heat transfer phenomena for which there exists a sparse data base. One of these phenomena, which has been shown to have significant impact upon code calculations of core-concrete interactions, is the rate of heat transfer between overlying immiscible layers of core oxides and molten metals whose interface is agitated by transverse gas flow. A mathematical model is developed to analyze this heat transfer

  10. Synthesis and physical properties of new layered double hydroxides based on ionic liquids: Application to a polylactide matrix

    KAUST Repository

    Livi, Sé bastien; Bugatti, Valeria; Estevez, Luis; Duchet-Rumeau, Jannick; Giannelis, Emmanuel P.

    2012-01-01

    very low amount of LDHs has been introduced within a polylactide (PLA) matrix and PLA/LDHs nanocomposites have been processed in melt by twin-screw extrusion. Then, transmission electron microscopy (TEM) analysis has been used to investigate

  11. Optical characterization of free electron concentration in heteroepitaxial InN layers using Fourier transform infrared spectroscopy and a 2 × 2 transfer-matrix algebra

    International Nuclear Information System (INIS)

    Katsidis, C. C.; Ajagunna, A. O.; Georgakilas, A.

    2013-01-01

    Fourier Transform Infrared (FTIR) reflectance spectroscopy has been implemented as a non-destructive, non-invasive, tool for the optical characterization of a set of c-plane InN single heteroepitaxial layers spanning a wide range of thicknesses (30–2000 nm). The c-plane (0001) InN epilayers were grown by plasma-assisted molecular beam epitaxy (PAMBE) on GaN(0001) buffer layers which had been grown on Al 2 O 3 (0001) substrates. It is shown that for arbitrary multilayers with homogeneous anisotropic layers having their principal axes coincident with the laboratory coordinates, a 2 × 2 matrix algebra based on a general transfer-matrix method (GTMM) is adequate to interpret their optical response. Analysis of optical reflectance in the far and mid infrared spectral range has been found capable to discriminate between the bulk, the surface and interface contributions of free carriers in the InN epilayers revealing the existence of electron accumulation layers with carrier concentrations in mid 10 19 cm −3 at both the InN surface and the InN/GaN interface. The spectra could be fitted with a three-layer model, determining the different electron concentration and mobility values of the bulk and of the surface and the interface electron accumulation layers in the InN films. The variation of these values with increasing InN thickness could be also sensitively detected by the optical measurements. The comparison between the optically determined drift mobility and the Hall mobility of the thickest sample reveals a value of r H = 1.49 for the Hall factor of InN at a carrier concentration of 1.11 × 10 19 cm −3 at 300°Κ.

  12. A response matrix method for slab-geometry discrete ordinates adjoint calculations in energy-dependent source-detector problems

    Energy Technology Data Exchange (ETDEWEB)

    Mansur, Ralph S.; Moura, Carlos A., E-mail: ralph@ime.uerj.br, E-mail: demoura@ime.uerj.br [Universidade do Estado do Rio de Janeiro (UERJ), RJ (Brazil). Departamento de Engenharia Mecanica; Barros, Ricardo C., E-mail: rcbarros@pq.cnpq.br [Universidade do Estado do Rio de Janeiro (UERJ), Nova Friburgo, RJ (Brazil). Departamento de Modelagem Computacional

    2017-07-01

    Presented here is an application of the Response Matrix (RM) method for adjoint discrete ordinates (S{sub N}) problems in slab geometry applied to energy-dependent source-detector problems. The adjoint RM method is free from spatial truncation errors, as it generates numerical results for the adjoint angular fluxes in multilayer slabs that agree with the numerical values obtained from the analytical solution of the energy multigroup adjoint SN equations. Numerical results are given for two typical source-detector problems to illustrate the accuracy and the efficiency of the offered RM computer code. (author)

  13. Calculating the azimuth of mountain waves, using the effect of tilted fine-scale stable layers on VHF radar echoes

    Directory of Open Access Journals (Sweden)

    R. M. Worthington

    1999-02-01

    Full Text Available A simple method is described, based on standard VHF wind-profiler data, where imbalances of echo power between four off-vertical radar beams, caused by mountain waves, can be used to calculate the orientation of the wave pattern. It is shown that the mountain wave azimuth (direction of the horizontal component of the wavevector, is given by the vector [ W (PE - P W ,W (PN - P S ]; PN, PS, PE, PW are radar echo powers, measured in dB, in beams pointed away from vertical by the same angle towards north, south, east and west respectively, and W is the vertical wind velocity. The method is applied to Aberystwyth MST radar data, and the calculated wave vector usually, but not always, points into the low-level wind direction. The mean vertical wind at Aberystwyth, which may also be affected by tilted aspect-sensitive layers, is investigated briefly using the entire radar output 1990-1997. The mean vertical-wind profile is inconsistent with existing theories, but a new mountain-wave interpretation is proposed.Key words. Meteorology and atmospheric dynamics (middle atmosphere dynamics; waves and tides; instruments and techniques.

  14. Pore radius fine tuning of a silica matrix (MCM-41) based on the synthesis of alumina nanolayers with different thicknesses by atomic layer deposition

    International Nuclear Information System (INIS)

    Zemtsova, Elena G.; Arbenin, Andrei Yu.; Plotnikov, Alexander F.; Smirnov, Vladimir M.

    2015-01-01

    The authors investigated a new approach to modify the surface of the mesoporous silica matrix MCM-41. This approach is based on manipulating the chemical composition of the porous surface layer and also on fine tuning the pore radius by applying the atomic layer deposition (ALD) technique. The synthesis of alumina nanolayers was performed on the planar and the porous matrix (MCM-41) by the ALD technique using aluminum tri-sec-butoxide and water as precursors. The authors show that one cycle on silicon, using aluminum tri-sec-butoxide and water as precursors, results in a 1–1.2 Å increase in alumina nanolayer thickness. This is comparable to the increase in thickness per cycle for other precursors such as trimethylaluminum and aluminum chloride. The authors show that the synthesis of an Al 2 O 3 nanolayer on the pore surface of the mesoporous silica matrix MCM-41 by the ALD technique results in a regular change in the porous structure of the samples. The specific porosity (ml/g) of the MCM-41 was 0.95 and that of MCM-41 after 5 ALD cycles was 0.39. The pore diameter (nm) of MCM-41 was 3.3 and that of MCM-41 after 5 ALD cycles was 2.3

  15. Path integral density matrix dynamics: A method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems

    International Nuclear Information System (INIS)

    Habershon, Scott

    2013-01-01

    We introduce a new approach for calculating quantum time-correlation functions and time-dependent expectation values in many-body thermal systems; both electronically adiabatic and non-adiabatic cases can be treated. Our approach uses a path integral simulation to sample an initial thermal density matrix; subsequent evolution of this density matrix is equivalent to solution of the time-dependent Schrödinger equation, which we perform using a linear expansion of Gaussian wavepacket basis functions which evolve according to simple classical-like trajectories. Overall, this methodology represents a formally exact approach for calculating time-dependent quantum properties; by introducing approximations into both the imaginary-time and real-time propagations, this approach can be adapted for complex many-particle systems interacting through arbitrary potentials. We demonstrate this method for the spin Boson model, where we find good agreement with numerically exact calculations. We also discuss future directions of improvement for our approach with a view to improving accuracy and efficiency

  16. Path integral density matrix dynamics: a method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems.

    Science.gov (United States)

    Habershon, Scott

    2013-09-14

    We introduce a new approach for calculating quantum time-correlation functions and time-dependent expectation values in many-body thermal systems; both electronically adiabatic and non-adiabatic cases can be treated. Our approach uses a path integral simulation to sample an initial thermal density matrix; subsequent evolution of this density matrix is equivalent to solution of the time-dependent Schrödinger equation, which we perform using a linear expansion of Gaussian wavepacket basis functions which evolve according to simple classical-like trajectories. Overall, this methodology represents a formally exact approach for calculating time-dependent quantum properties; by introducing approximations into both the imaginary-time and real-time propagations, this approach can be adapted for complex many-particle systems interacting through arbitrary potentials. We demonstrate this method for the spin Boson model, where we find good agreement with numerically exact calculations. We also discuss future directions of improvement for our approach with a view to improving accuracy and efficiency.

  17. Performance Tuning of Fock Matrix and Two-Electron Integral Calculations for NWChem on Leading HPC Platforms

    Energy Technology Data Exchange (ETDEWEB)

    Shan, Hongzhan; Austin, Brian M.; De Jong, Wibe A.; Oliker, Leonid; Wright, Nicholas J.; Apra, Edoardo

    2014-10-01

    Attaining performance in the evaluation of two-electron repulsion integrals and constructing the Fock matrix is of considerable importance to the computational chemistry community. Due to its numerical complexity improving the performance behavior across a variety of leading supercomputing platforms is an increasing challenge due to the significant diversity in high-performance computing architectures. In this paper, we present our successful tuning methodology for these important numerical methods on the Cray XE6, the Cray XC30, the IBM BG/Q, as well as the Intel Xeon Phi. Our optimization schemes leverage key architectural features including vectorization and simultaneous multithreading, and results in speedups of up to 2.5x compared with the original implementation.

  18. Efficient Basis Formulation for (1+1-Dimensional SU(2 Lattice Gauge Theory: Spectral Calculations with Matrix Product States

    Directory of Open Access Journals (Sweden)

    Mari Carmen Bañuls

    2017-11-01

    Full Text Available We propose an explicit formulation of the physical subspace for a (1+1-dimensional SU(2 lattice gauge theory, where the gauge degrees of freedom are integrated out. Our formulation is completely general, and might be potentially suited for the design of future quantum simulators. Additionally, it allows for addressing the theory numerically with matrix product states. We apply this technique to explore the spectral properties of the model and the effect of truncating the gauge degrees of freedom to a small finite dimension. In particular, we determine the scaling exponents for the vector mass. Furthermore, we also compute the entanglement entropy in the ground state and study its scaling towards the continuum limit.

  19. Efficient basis formulation for 1+1 dimensional SU(2) lattice gauge theory. Spectral calculations with matrix product states

    Energy Technology Data Exchange (ETDEWEB)

    Banuls, Mari Carmen; Cirac, J. Ignacio; Kuehn, Stefan [Max-Planck-Institut fuer Quantenoptik (MPQ), Garching (Germany); Cichy, Krzysztof [Frankfurt Univ. (Germany). Inst. fuer Theoretische Physik; Adam Mickiewicz Univ., Poznan (Poland). Faculty of Physics; Jansen, Karl [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC

    2017-07-20

    We propose an explicit formulation of the physical subspace for a 1+1 dimensional SU(2) lattice gauge theory, where the gauge degrees of freedom are integrated out. Our formulation is completely general, and might be potentially suited for the design of future quantum simulators. Additionally, it allows for addressing the theory numerically with matrix product states. We apply this technique to explore the spectral properties of the model and the effect of truncating the gauge degrees of freedom to a small finite dimension. In particular, we determine the scaling exponents for the vector mass. Furthermore, we also compute the entanglement entropy in the ground state and study its scaling towards the continuum limit.

  20. Efficient basis formulation for 1+1 dimensional SU(2) lattice gauge theory. Spectral calculations with matrix product states

    International Nuclear Information System (INIS)

    Banuls, Mari Carmen; Cirac, J. Ignacio; Kuehn, Stefan; Cichy, Krzysztof; Adam Mickiewicz Univ., Poznan; Jansen, Karl

    2017-01-01

    We propose an explicit formulation of the physical subspace for a 1+1 dimensional SU(2) lattice gauge theory, where the gauge degrees of freedom are integrated out. Our formulation is completely general, and might be potentially suited for the design of future quantum simulators. Additionally, it allows for addressing the theory numerically with matrix product states. We apply this technique to explore the spectral properties of the model and the effect of truncating the gauge degrees of freedom to a small finite dimension. In particular, we determine the scaling exponents for the vector mass. Furthermore, we also compute the entanglement entropy in the ground state and study its scaling towards the continuum limit.

  1. Efficient Basis Formulation for (1 +1 )-Dimensional SU(2) Lattice Gauge Theory: Spectral Calculations with Matrix Product States

    Science.gov (United States)

    Bañuls, Mari Carmen; Cichy, Krzysztof; Cirac, J. Ignacio; Jansen, Karl; Kühn, Stefan

    2017-10-01

    We propose an explicit formulation of the physical subspace for a (1 +1 )-dimensional SU(2) lattice gauge theory, where the gauge degrees of freedom are integrated out. Our formulation is completely general, and might be potentially suited for the design of future quantum simulators. Additionally, it allows for addressing the theory numerically with matrix product states. We apply this technique to explore the spectral properties of the model and the effect of truncating the gauge degrees of freedom to a small finite dimension. In particular, we determine the scaling exponents for the vector mass. Furthermore, we also compute the entanglement entropy in the ground state and study its scaling towards the continuum limit.

  2. Accelerator-driven sub-critical research facility with low-enriched fuel in lead matrix: Neutron flux calculation

    Directory of Open Access Journals (Sweden)

    Avramović Ivana

    2007-01-01

    Full Text Available The H5B is a concept of an accelerator-driven sub-critical research facility (ADSRF being developed over the last couple of years at the Vinča Institute of Nuclear Sciences, Belgrade, Serbia. Using well-known computer codes, the MCNPX and MCNP, this paper deals with the results of a tar get study and neutron flux calculations in the sub-critical core. The neutron source is generated by an interaction of a proton or deuteron beam with the target placed inside the sub-critical core. The results of the total neutron flux density escaping the target and calculations of neutron yields for different target materials are also given here. Neutrons escaping the target volume with the group spectra (first step are used to specify a neutron source for further numerical simulations of the neutron flux density in the sub-critical core (second step. The results of the calculations of the neutron effective multiplication factor keff and neutron generation time L for the ADSRF model have also been presented. Neutron spectra calculations for an ADSRF with an uranium tar get (highest values of the neutron yield for the selected sub-critical core cells for both beams have also been presented in this paper.

  3. Structure of 14C via elastic and inelastic neutron scattering from 13C: Measurement, R-matrix analysis, and shell model calculations

    International Nuclear Information System (INIS)

    Resler, D.A.

    1987-03-01

    The specific purpose of this work is to provide a better understanding of the 14 C level structure; the general purpose is to provide the details for using shell model calculations in R-matrix analyses. Using the TOF facilities of the Ohio University Accelerator Laboratory, the elastic and first 3 inelastic differential scattering cross sections for 13 C + n were measured at 69 energies for 4.5 ≤ E/sub n/ ≤ 11 MeV. A multiple scattering code was developed which provided a simulation of the experimental scattering process allowing accurate corrections to the small inelastic data. The integrated 13 C(n,α) 10 Be cross section is estimated. The sequential 2n-decay of 14 C states populated by 13 C + n was observed. A shell model code was developed. Normal and nonnormal parity calculations were made for the lithium isotopes using a new two-body interaction. The results for 5 Li predict the 2s/sub 1/2/ and 1d/sub 5/2/ single-particle states to be located below the 3/2 + state. Similar calculations were made for 13 C, 13 N, and 14 C. Results for 13 C and 13 N show for E/sub x/ 7 Li and 14 C, 2 h-barω calculations were done. Shell model calculations generated the R-matrix parameters for the elastic and first 3 inelastic channels of 13 C + n. After adjusting some energies, the predicted structure generally agrees with experiment for E/sub n/ 13 C + n data were refit to replace R 0 background terms by more realistic broad states and to get better agreement with model calculations. R-matrix fitting of the full data set produced new 14 C level information. For E/sub n/ > 4 MeV (E/sub x/ > 12 MeV), 5 states are given definite J/sup π/ assignments; 3, tentative assignments. 122 refs., 91 figs., 30 tabs

  4. Azimuthally invariant Mueller-matrix mapping of optically anisotropic layers of biological networks of blood plasma in the diagnosis of liver disease

    Science.gov (United States)

    Ushenko, A. G.; Dubolazov, A. V.; Ushenko, V. A.; Ushenko, Yu. A.; Sakhnovskiy, M. Y.; Pavlyukovich, O.; Pavlyukovich, N.; Novakovskaya, O.; Gorsky, M. P.

    2016-09-01

    The model of Mueller-matrix description of mechanisms of optical anisotropy that typical for polycrystalline layers of the histological sections of biological tissues and fluids - optical activity, birefringence, as well as linear and circular dichroism - is suggested. Within the statistical analysis distributions quantities of linear and circular birefringence and dichroism the objective criteria of differentiation of myocardium histological sections (determining the cause of death); films of blood plasma (liver pathology); peritoneal fluid (endometriosis of tissues of women reproductive sphere); urine (kidney disease) were determined. From the point of view of probative medicine the operational characteristics (sensitivity, specificity and accuracy) of the method of Mueller-matrix reconstruction of optical anisotropy parameters were found.

  5. Calculation of contraction stresses in dental composites by analysis of crack propagation in the matrix surrounding a cavity.

    Science.gov (United States)

    Yamamoto, Takatsugu; Ferracane, Jack L; Sakaguchi, Ronald L; Swain, Michael V

    2009-04-01

    Polymerization contraction of dental composite produces a stress field in the bonded surrounding substrate that may be capable of propagating cracks from pre-existing flaws. The objectives of this study were to assess the extent of crack propagation from flaws in the surrounding ceramic substrate caused by composite contraction stresses, and to propose a method to calculate the contraction stress in the ceramic using indentation fracture. Initial cracks were introduced with a Vickers indenter near a cylindrical hole drilled into a glass-ceramic simulating enamel. Lengths of the radial indentation cracks were measured. Three composites having different contraction stresses were cured within the hole using one- or two-step light-activation methods and the crack lengths were measured. The contraction stress in the ceramic was calculated from the crack length and the fracture toughness of the glass-ceramic. Interfacial gaps between the composite and the ceramic were expressed as the ratio of the gap length to the hole perimeter, as well as the maximum gap width. All groups revealed crack propagation and the formation of contraction gaps. The calculated contraction stresses ranged from 4.2 MPa to 7.0 MPa. There was no correlation between the stress values and the contraction gaps. This method for calculating the stresses produced by composites is a relatively simple technique requiring a conventional hardness tester. The method can investigate two clinical phenomena that may occur during the placement of composite restorations, i.e. simulated enamel cracking near the margins and the formation of contraction gaps.

  6. Matrix-algebra-based calculations of the time evolution of the binary spin-bath model for magnetization transfer.

    Science.gov (United States)

    Müller, Dirk K; Pampel, André; Möller, Harald E

    2013-05-01

    Quantification of magnetization-transfer (MT) experiments are typically based on the assumption of the binary spin-bath model. This model allows for the extraction of up to six parameters (relative pool sizes, relaxation times, and exchange rate constants) for the characterization of macromolecules, which are coupled via exchange processes to the water in tissues. Here, an approach is presented for estimating MT parameters acquired with arbitrary saturation schemes and imaging pulse sequences. It uses matrix algebra to solve the Bloch-McConnell equations without unwarranted simplifications, such as assuming steady-state conditions for pulsed saturation schemes or neglecting imaging pulses. The algorithm achieves sufficient efficiency for voxel-by-voxel MT parameter estimations by using a polynomial interpolation technique. Simulations, as well as experiments in agar gels with continuous-wave and pulsed MT preparation, were performed for validation and for assessing approximations in previous modeling approaches. In vivo experiments in the normal human brain yielded results that were consistent with published data. Copyright © 2013 Elsevier Inc. All rights reserved.

  7. Introduction of Nickel Coated Silicon Carbide Particles in Aluminum Metal Matrix Hardfaced by MIG/TIG Processes on Precoated Flux Layer

    Directory of Open Access Journals (Sweden)

    V. Kamburov

    2018-03-01

    Full Text Available The aim of the study was to investigate an aluminium metal matrix surface layer hardfaced by shielded gas metal arc welding processes applying either metal inert gas (MIG or tungsten inert gas (TIG, with standard wire filler onto the precoated flux layer - a baked resistant film containing electroless nickel coated micro/nano SiC particles. During baking, the components of the flux (MgCl2, NaCl, KCl and Na3AlF6 form a low melting eutectic, which: protects the hardfaced surface from oxidation, provides electrical conductance and keeps the particles on the surface during welding, as well as facilitates particles wettability and their interfacial bonding with the molten metal into the weld puddle.

  8. Calculation of cobalt-60 primary and scatter dose in layered heterogeneous phantoms using primary and scatter dose spread arrays

    International Nuclear Information System (INIS)

    Iwasaki, Akira

    1993-01-01

    A method of making 60 Co γ-ray primary and scatter dose spread arrays in water is described. The primary dose spread array is made using forward and backward primary dose spread equations (h 1 and h 2 ), where both equations contain a laterally spread primary dose equation (G), made from measured dose data in a cork phantom. The scatter dose spread array is made using differential scatter-maximum ratio (dSMR) and differential backscatter factor (dBSF) equations (k 1 and k 2 ), where both equations are made to be continuous on the boundary. Primary and scatter dose calculations are performed along the beam axis in layered cork heterogeneous phantoms. It is found, even for 60 Co γ-rays, that when a small tumor in the lung is irradiated with a field that just surrounds the tumor, the beam entrance surface and lateral side of the tumor may obtain no therapeutic dose, because of loss of longitudinal and lateral electronic equilibrium, and when a large tumor in the lung is irradiated with a field just surrounding the tumor, the lateral side of the tumor may obtain no therapeutic dose due to loss of lateral electronic equilibrium. (author)

  9. Examination of the Abscission-Associated Transcriptomes for Soybean, Tomato, and Arabidopsis Highlights the Conserved Biosynthesis of an Extensible Extracellular Matrix and Boundary Layer.

    Science.gov (United States)

    Kim, Joonyup; Sundaresan, Srivignesh; Philosoph-Hadas, Sonia; Yang, Ronghui; Meir, Shimon; Tucker, Mark L

    2015-01-01

    Abscission zone (AZ) development and the progression of abscission (detachment of plant organs) have been roughly separated into four stages: first, AZ differentiation; second, competence to respond to abscission signals; third, activation of abscission; and fourth, formation of a protective layer and post-abscission trans-differentiation. Stage three, activation of abscission, is when changes in the cell wall and extracellular matrix occur to support successful organ separation. Most abscission research has focused on gene expression for enzymes that disassemble the cell wall within the AZ and changes in phytohormones and other signaling events that regulate their expression. Here, transcriptome data for soybean, tomato and Arabidopsis were examined and compared with a focus not only on genes associated with disassembly of the cell wall but also on gene expression linked to the biosynthesis of a new extracellular matrix. AZ-specific up-regulation of genes associated with cell wall disassembly including cellulases (beta-1,4-endoglucanases, CELs), polygalacturonases (PGs), and expansins (EXPs) were much as expected; however, curiously, changes in expression of xyloglucan endotransglucosylase/hydrolases (XTHs) were not AZ-specific in soybean. Unexpectedly, we identified an early increase in the expression of genes underlying the synthesis of a waxy-like cuticle. Based on the expression data, we propose that the early up-regulation of an abundance of small pathogenesis-related (PR) genes is more closely linked to structural changes in the extracellular matrix of separating cells than an enzymatic role in pathogen resistance. Furthermore, these observations led us to propose that, in addition to cell wall loosening enzymes, abscission requires (or is enhanced by) biosynthesis and secretion of small proteins (15-25 kDa) and waxes that form an extensible extracellular matrix and boundary layer on the surface of separating cells. The synthesis of the boundary layer

  10. ELECTRONIC-STRUCTURE OF THE MISFIT-LAYER COMPOUND (SNS)(1.17)NBS2 DEDUCED FROM BAND-STRUCTURE CALCULATIONS AND PHOTOELECTRON-SPECTRA

    NARCIS (Netherlands)

    FANG, CM; ETTEMA, ARHF; HAAS, C; WIEGERS, GA; VANLEUKEN, H; DEGROOT, RA

    1995-01-01

    In order to understand the electronic structure of the misfit-layer compound (SnS)(1.17)NbS2 we carried out an ab initio band-structure calculation of the closely related commensurate compound (SnS)(1.20)NbS2. The band structure is compared with calculations for NbS2 and for hypothetical SnS with

  11. Electronic structure of the misfit-layer compound (SnS)1.17NbS2 deduced from band-structure calculations and photoelectron spectra

    NARCIS (Netherlands)

    Fang, C.M.; Ettema, A.R.H.F.; Haas, C.; Wiegers, G.A.; Leuken, H. van; Groot, R.A. de

    1995-01-01

    In order to understand the electronic structure of the misfit-layer compound (SnS)1.17NbS2 we carried out an ab initio band-structure calculation of the closely related commensurate compound (SnS)1.20NbS2. The band structure is compared with calculations for NbS2 and for hypothetical SnS with

  12. Matrix calculus

    CERN Document Server

    Bodewig, E

    1959-01-01

    Matrix Calculus, Second Revised and Enlarged Edition focuses on systematic calculation with the building blocks of a matrix and rows and columns, shunning the use of individual elements. The publication first offers information on vectors, matrices, further applications, measures of the magnitude of a matrix, and forms. The text then examines eigenvalues and exact solutions, including the characteristic equation, eigenrows, extremum properties of the eigenvalues, bounds for the eigenvalues, elementary divisors, and bounds for the determinant. The text ponders on approximate solutions, as well

  13. Performance analysis and experimental study on rainfall water purification with an extensive green roof matrix layer in Shanghai, China.

    Science.gov (United States)

    Guo, Jiankang; Zhang, Yanting; Che, Shengquan

    2018-02-01

    Current research has validated the purification of rainwater by a substrate layer of green roofs to some extent, though the effects of the substrate layer on rainwater purification have not been adequately quantified. The present study set up nine extensive green roof experiment combinations based on the current conditions of precipitation characteristics observed in Shanghai, China. Different rain with pollutants were simulated, and the orthogonal design L9 (33) test was conducted to measure purification performance. The purification influences of the extensive green roof substrate layer were quantitatively analyzed in Shanghai to optimize the thickness, proportion of substrate, and sodium polyacrylate content. The experimental outcomes resulted in ammonium nitrogen (NH 4 + -N), lead (Pb), and zinc (Zn) removal of up to 93.87%, 98.81%, and 94.55% in the artificial rainfall, respectively, and NH 4 + -N, Pb, and Zn event mean concentration (EMC) was depressed to 0.263 mg/L, 0.002 mg/L and 0.018 mg/L, respectively, which were all well below the pollutant concentrations of artificial rainfall. With reference to the rainfall chemical characteristics of Shanghai, a combination of a 200 mm thickness, proportions of 1:1:2 of Loam: Perlite: Cocopeat and 2 g/L sodium polyacrylate content was suggested for the design of an extensive green roof substrate to purify NH 4 + -N, Pb and Zn.

  14. Efficiency enhancement calculations of state-of-the-art solar cells by luminescent layers with spectral shifting, quantum cutting, and quantum tripling function

    NARCIS (Netherlands)

    Ten Kate, O.M.; De Jong, M.; Hintzen, H.T.; Van der Kolk, E.

    2013-01-01

    Solar cells of which the efficiency is not limited by the Shockley-Queisser limit can be obtained by integrating a luminescent spectral conversion layer into the cell structure. We have calculated the maximum efficiency of state-of-the-art c-Si, pc-Si, a-Si, CdTe, GaAs, CIS, CIGS, CGS, GaSb, and Ge

  15. Electronic structure of the misfit layer compound (SnS)(1.20)TiS2 : Band structure calculations and photoelectron spectra

    NARCIS (Netherlands)

    Fang, CM; deGroot, RA; Wiegers, GA; Haas, C

    1996-01-01

    In order to understand the electronic structure of the incommensurate misfit layer compound (SnS)(1.20)TiS2 we carried out an ab initio band structure calculation in the supercell approximation. The band structure is compared with that of the components 1T-TiS2 and hypothetical SnS with a similar

  16. Electronic structure of the misfit layer compound (SnS)1.20TiS2 : band structure calculations and photoelectron spectra

    NARCIS (Netherlands)

    Fang, C.M.; Groot, R.A. de; Wiegers, G.A.; Haas, C.

    1996-01-01

    In order to understand the electronic structure of the incommensurate misfit layer compound (SnS)1.20TiS2 we carried out an ab initio band structure calculation in the supercell approximation. The band structure is compared with that of the components 1T-TiS2 and hypothetical SnS with a similar

  17. Conformational and structural analysis of 2-allyl-1,2-benzisothiazol-3(2 H)-one 1,1-dioxide as probed by matrix-isolation spectroscopy and quantum chemical calculations

    Science.gov (United States)

    Gómez-Zavaglia, Andrea; Kaczor, Agnieszka; Coelho, Daniela; Cristiano, M. Lurdes S.; Fausto, Rui

    2009-02-01

    2-Allyl-1,2-benzisothiazol-3(2 H)-one 1,1-dioxide (ABIOD) has been studied by matrix-isolation infrared spectroscopy and quantum chemical calculations. A conformational search on the B3LYP/6 -311++G(3df,3pd) potential energy surface of the molecule demonstrated the existence of three conformers, Sk, Sk' and C, with similar energies, differing in the orientation of the allyl group. The calculations predicted the Sk form as the most stable in the gaseous phase, whereas the Sk' and C conformers have calculated relative energies of ca. 0.6 and 0.8-3.0 kJ mol -1, respectively (depending on the level of theory). In agreement with the relatively large (>6 kJ mol -1) calculated barriers for conformational interconversion, the three conformers could be efficiently trapped in an argon matrix at 10 K, the experimental infrared spectrum of the as-deposited matrix fitting well the simulated spectrum built from the calculated spectra for individual conformers scaled by their predicted populations at the temperature of the vapour of the compound prior to matrix deposition. Upon annealing the matrix at 24 K, however, both Sk and Sk' conformers were found to convert to the more polar C conformer, indicating that this latter form becomes the most stable ABIOD conformer in the argon matrix.

  18. High and low oxidation states and special bonding situations. An investigation of f-elements, xenon and fluorine by matrix-isolation spectroscopy and quantum-chemical calculations

    Energy Technology Data Exchange (ETDEWEB)

    Vent-Schmidt, Thomas

    2015-11-30

    During this thesis, the matrix-isolation technique in conjuction with quantum-chemical calculations has been employed in order to synthesize and characterize new compounds. The focus of the study were new species of the actinide and lanthanide series, but the photochemistry of XeO{sub 4} and the polyfluorides were also investigated. Based on the experience of laser ablated uranium and thorium atoms with H{sub 2} and F{sub 2} the reaction of these actinide atoms with HF has been investigated. The main products in these experiments are HThF and HUF which contain an actinide metal in the rather scarce +II oxidation state. In addition, the deuterated compounds have also been prepared and the isotopic shifts support the assignment. The higher hydride fluorides of thorium such as HThF{sub 3}, H{sub 2}ThF{sub 2} and H{sub 3}ThF have also been observed, whereas there is only little evidence for higher uranium hydride fluorides. The different behavior of the two metals under similar reaction conditions has been investigated theoretically. Besides the hydride fluorides, the reaction of the actinide atoms with HF gives also rise to the low valent fluorides and hydrides such as AnH and AnF (An = U, Th). These compounds have already been identified in experiments using fluorine or hydrogen as reagent, but a more reliable assignment can be made in these experiments due to the lower concentration of H or F. In addition, ThF{sub 2} has been observed in these experiments and there is evidence for the unknown difluoride of uranium, which will be addressed in a future paper. Experiments with laser ablated uranium and thorium atoms were extended to the reaction of these metals with H{sub 2}Se. Previous experiments using H{sub 2}O and H{sub 2}S instead of H{sub 2}Se yielded H{sub 2}AnX (An = U, Th; X = O, S) compounds which show evidence for an actinide-chalcogenide multiple bond. The new synthesized species H{sub 2}ThSe and H{sub 2}USe are characterized by their symmetric and

  19. Methods and means of 3D diffuse Mueller-matrix tomography of depolarizing optically anisotropic biological layers

    Science.gov (United States)

    Dubolazov, O. V.; Ushenko, V. O.; Trifoniuk, L.; Ushenko, Yu. O.; Zhytaryuk, V. G.; Prydiy, O. G.; Grytsyuk, M.; Kushnerik, L.; Meglinskiy, I.

    2017-09-01

    A new technique of Mueller-matrix mapping of polycrystalline structure of histological sections of biological tissues is suggested. The algorithms of reconstruction of distribution of parameters of linear and circular birefringence of prostate histological sections are found. The interconnections between such distributions and parameters of linear and circular birefringence of prostate tissue histological sections are defined. The comparative investigations of coordinate distributions of phase anisotropy parameters formed by fibrillar networks of prostate tissues of different pathological states (adenoma and carcinoma) are performed. The values and ranges of change of the statistical (moments of the 1st - 4th order) parameters of coordinate distributions of the value of linear and circular birefringence are defined. The objective criteria of cause of Benign and malignant conditions differentiation are determined.

  20. Electrospun polycaprolactone/gelatin composites with enhanced cell–matrix interactions as blood vessel endothelial layer scaffolds

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Yong-Chao [National Center for International Research of Micro-Nano Molding Technology, Zhengzhou University, Zhengzhou (China); School of Mechanics and Engineering Science, Zhengzhou University, Zhengzhou (China); Department of Mechanical Engineering, University of Wisconsin-Madison, WI (United States); Wisconsin Institute for Discovery, University of Wisconsin-Madison, WI (United States); Jiang, Lin [National Center for International Research of Micro-Nano Molding Technology, Zhengzhou University, Zhengzhou (China); Department of Mechanical Engineering, University of Wisconsin-Madison, WI (United States); Wisconsin Institute for Discovery, University of Wisconsin-Madison, WI (United States); Huang, An [South China University of Technology, Guangzhou (China); Department of Mechanical Engineering, University of Wisconsin-Madison, WI (United States); Wisconsin Institute for Discovery, University of Wisconsin-Madison, WI (United States); Wang, Xiao-Feng [National Center for International Research of Micro-Nano Molding Technology, Zhengzhou University, Zhengzhou (China); School of Mechanics and Engineering Science, Zhengzhou University, Zhengzhou (China); Li, Qian [National Center for International Research of Micro-Nano Molding Technology, Zhengzhou University, Zhengzhou (China); Turng, Lih-Sheng, E-mail: turng@engr.wisc.edu [Department of Mechanical Engineering, University of Wisconsin-Madison, WI (United States); Wisconsin Institute for Discovery, University of Wisconsin-Madison, WI (United States)

    2017-02-01

    During the fabrication of tissue engineering scaffolds and subsequent tissue regeneration, surface bioactivity is vital for cell adhesion, spreading, and proliferation, especially for endothelium dysfunction repair. In this paper, synthetic polymer polycaprolactone (PCL) was blended with natural polymer gelatin at four different weight ratios followed by crosslinking (i.e., 100:0, 70:30, 50:50, 30:70, labeled as PCL-C, P7G3-C, P5G5-C, and P3G7-C) to impart enhanced bioactivity and tunable mechanical properties. The PCL/gelatin blends were first dissolved in 2,2,2-trifluroethanol (TFE) and supplementary acetic acid (1% relative to TFE) solvent, electrospun, and then cross-linked to produce PBS-proof fibrous scaffolds. Scanning electron micrographs (SEM) indicated that fibers of each sample were smooth and homogeneous, with the fiber diameters increasing from 1.01 ± 0.51 μm to 1.61 ± 0.46 μm as the content of gelatin increased. While thermal resistance and crystallization of the blends were affected by the presence of gelatin, as reflected by differential scanning calorimetry (DSC) results, water contact angle (WCA) tests confirmed that the scaffold surfaces became more hydrophilic. Tensile tests showed that PCL-C and P7G3-C scaffolds had mechanical properties comparable to those of human coronary arteries. As for cytocompatibility, skeleton staining images showed that human mesenchymal stem cells (hMSCs) had more favorable binding sites on PCL/gelatin scaffolds than those on PCL scaffolds. Cell proliferation assays revealed that P7G3-C scaffolds could support the most number of hMSCs. The results of this study demonstrated the enhanced cell-matrix interactions and potential use of electrospun PCL/gelatin scaffolds in the tissue engineering field, especially in wound dressings and endothelium regeneration. - Highlights: • Aqueous solution-resistant PCL/gelatin scaffolds were made via electrospinning. • PCL/gelatin composite scaffolds have tunable biophysical

  1. Electrospun polycaprolactone/gelatin composites with enhanced cell–matrix interactions as blood vessel endothelial layer scaffolds

    International Nuclear Information System (INIS)

    Jiang, Yong-Chao; Jiang, Lin; Huang, An; Wang, Xiao-Feng; Li, Qian; Turng, Lih-Sheng

    2017-01-01

    During the fabrication of tissue engineering scaffolds and subsequent tissue regeneration, surface bioactivity is vital for cell adhesion, spreading, and proliferation, especially for endothelium dysfunction repair. In this paper, synthetic polymer polycaprolactone (PCL) was blended with natural polymer gelatin at four different weight ratios followed by crosslinking (i.e., 100:0, 70:30, 50:50, 30:70, labeled as PCL-C, P7G3-C, P5G5-C, and P3G7-C) to impart enhanced bioactivity and tunable mechanical properties. The PCL/gelatin blends were first dissolved in 2,2,2-trifluroethanol (TFE) and supplementary acetic acid (1% relative to TFE) solvent, electrospun, and then cross-linked to produce PBS-proof fibrous scaffolds. Scanning electron micrographs (SEM) indicated that fibers of each sample were smooth and homogeneous, with the fiber diameters increasing from 1.01 ± 0.51 μm to 1.61 ± 0.46 μm as the content of gelatin increased. While thermal resistance and crystallization of the blends were affected by the presence of gelatin, as reflected by differential scanning calorimetry (DSC) results, water contact angle (WCA) tests confirmed that the scaffold surfaces became more hydrophilic. Tensile tests showed that PCL-C and P7G3-C scaffolds had mechanical properties comparable to those of human coronary arteries. As for cytocompatibility, skeleton staining images showed that human mesenchymal stem cells (hMSCs) had more favorable binding sites on PCL/gelatin scaffolds than those on PCL scaffolds. Cell proliferation assays revealed that P7G3-C scaffolds could support the most number of hMSCs. The results of this study demonstrated the enhanced cell-matrix interactions and potential use of electrospun PCL/gelatin scaffolds in the tissue engineering field, especially in wound dressings and endothelium regeneration. - Highlights: • Aqueous solution-resistant PCL/gelatin scaffolds were made via electrospinning. • PCL/gelatin composite scaffolds have tunable biophysical

  2. Composite glycerol/graphite/aromatic acid matrices for thin-layer chromatography/matrix-assisted laser desorption/ionization mass spectrometry of heterocyclic compounds.

    Science.gov (United States)

    Esparza, Cesar; Borisov, R S; Varlamov, A V; Zaikin, V G

    2016-10-28

    New composite matrices have been suggested for the analysis of mixtures of different synthetic organic compounds (N-containing heterocycles and erectile dysfunction drugs) by thin layer chromatography/matrix-assisted laser desorption ionization time-of-flight mass spectrometry (TLC/MALDI-TOF). Different mixtures of classical MALDI matrices and graphite particles dispersed in glycerol were used for the registration of MALDI mass spectra directly from TLC plates after analytes separation. In most of cases, the mass spectra possessed [M+H] + ions; however, for some analytes only [M+Na] + and [M+K] + ions were observed. These ions have been used to generate visualized TLC chromatograms. The described approach increases the desorption/ionization efficiencies of analytes separated by TLC, prevent spot blurring, simplifies and decrease time for sample preparation. Copyright © 2016 Elsevier B.V. All rights reserved.

  3. Influence of cross-anisotropy material behavior on back-calculation analysis of multi-layered systems

    CSIR Research Space (South Africa)

    Maina, JW

    2008-07-01

    Full Text Available to be cross-anisotropic and by assuming a variety of horizontal and vertical elastic moduli, surface deflections were computed. These deflections were used to backcalculate equivalent layer moduli assuming isotropic material property. Finally, by using...

  4. Multi-layered metal nanocrystals in a sol-gel spin-on-glass matrix for flash memory applications

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Meiyu Stella [Department of Chemical and Biomolecular Engineering, National University of Singapore, Block E5, 4 Engineering Drive 4, 117576 (Singapore); Globalfoundries Singapore Pte Ltd, 60 Woodlands Industrial Park D, 738406 (Singapore); Suresh, Vignesh [Department of Chemical and Biomolecular Engineering, National University of Singapore, Block E5, 4 Engineering Drive 4, 117576 (Singapore); Agency for Science, Technology and Research - A*Star, Institute of Materials Research and Engineering (IMRE), #08-03, 2 Fusionopolis Way, Innovis, 138634 (Singapore); Chan, Mei Yin [School of Materials Science and Engineering (MSE), Nanyang Technological University (NTU), 50 Nanyang Avenue, 639798 (Singapore); Ma, Yu Wei [Globalfoundries Singapore Pte Ltd, 60 Woodlands Industrial Park D, 738406 (Singapore); Lee, Pooi See [School of Materials Science and Engineering (MSE), Nanyang Technological University (NTU), 50 Nanyang Avenue, 639798 (Singapore); Krishnamoorthy, Sivashankar [Agency for Science, Technology and Research - A*Star, Institute of Materials Research and Engineering (IMRE), #08-03, 2 Fusionopolis Way, Innovis, 138634 (Singapore); Science et Analyse des Materiaux Unit (SAM), Centre de Recherche Public-Gabriel Lippmann, 41, rue du Brill, Belvaux, 4422 (Luxembourg); Srinivasan, M.P., E-mail: srinivasan.madapusi@rmit.edu.au [Department of Chemical and Biomolecular Engineering, National University of Singapore, Block E5, 4 Engineering Drive 4, 117576 (Singapore); School of Engineering, RMIT University, Building 10, Level 11, Room 14, 376-392 Swanston Street, Melbourne, Victoria, 3001 (Australia)

    2017-01-15

    A simple and low-cost process of embedding metal nanocrystals as charge storage centers within a dielectric is demonstrated to address leakage issues associated with the scaling of the tunnelling oxide in flash memories. Metal nanocrystals with high work functions (nickel, platinum and palladium) were prepared as embedded species in methyl siloxane spin-on-glass (SOG) films on silicon substrates. Sub-10 nm-sized, well-isolated, uniformly distributed, multi-layered nanocrystals with high particle densities (10{sup 11}–10{sup 12} cm{sup −2}) were formed in the films by thermal curing of the spin-coated SOG films containing the metal precursors. Capacitance-Voltage measurements performed on metal-insulator-semiconductor capacitors with the SOG films show that the presence of metal nanocrystals enhanced the memory window of the films to 2.32 V at low operating voltages of ±5 V. These SOG films demonstrated the ability to store both holes and electrons. Capacitance-time measurements show good charge retention of more than 75% after 10{sup 4} s of discharging. This work demonstrates the applicability of the low-cost in-situ sol-gel preparation in contrast to conventional methods that involve multiple and expensive processing steps. - Highlights: • Sub-10 nm sized, well-isolated, uniformly distributed nanoparticle based charge trap memories. • Preparation of multi-layer high work function metal nanocrystals at low cost. • Large memory window of 2.32 V at low operating voltages of ±5 V. • Good charge retention of more than 90% and 75% after 10{sup 3} and 10{sup 4} s of discharging respectively. • Use of a 3 nm thick tunnelling oxide in compliance with ITRS specifications.

  5. Multi-layered metal nanocrystals in a sol-gel spin-on-glass matrix for flash memory applications

    International Nuclear Information System (INIS)

    Huang, Meiyu Stella; Suresh, Vignesh; Chan, Mei Yin; Ma, Yu Wei; Lee, Pooi See; Krishnamoorthy, Sivashankar; Srinivasan, M.P.

    2017-01-01

    A simple and low-cost process of embedding metal nanocrystals as charge storage centers within a dielectric is demonstrated to address leakage issues associated with the scaling of the tunnelling oxide in flash memories. Metal nanocrystals with high work functions (nickel, platinum and palladium) were prepared as embedded species in methyl siloxane spin-on-glass (SOG) films on silicon substrates. Sub-10 nm-sized, well-isolated, uniformly distributed, multi-layered nanocrystals with high particle densities (10"1"1–10"1"2 cm"−"2) were formed in the films by thermal curing of the spin-coated SOG films containing the metal precursors. Capacitance-Voltage measurements performed on metal-insulator-semiconductor capacitors with the SOG films show that the presence of metal nanocrystals enhanced the memory window of the films to 2.32 V at low operating voltages of ±5 V. These SOG films demonstrated the ability to store both holes and electrons. Capacitance-time measurements show good charge retention of more than 75% after 10"4 s of discharging. This work demonstrates the applicability of the low-cost in-situ sol-gel preparation in contrast to conventional methods that involve multiple and expensive processing steps. - Highlights: • Sub-10 nm sized, well-isolated, uniformly distributed nanoparticle based charge trap memories. • Preparation of multi-layer high work function metal nanocrystals at low cost. • Large memory window of 2.32 V at low operating voltages of ±5 V. • Good charge retention of more than 90% and 75% after 10"3 and 10"4 s of discharging respectively. • Use of a 3 nm thick tunnelling oxide in compliance with ITRS specifications.

  6. Burn-up calculation of different thorium-based fuel matrixes in a thermal research reactor using MCNPX 2.6 code

    Directory of Open Access Journals (Sweden)

    Gholamzadeh Zohreh

    2014-12-01

    Full Text Available Decrease of the economically accessible uranium resources and the inherent proliferation resistance of thorium fuel motivate its application in nuclear power systems. Estimation of the nuclear reactor’s neutronic parameters during different operational situations is of key importance for the safe operation of nuclear reactors. In the present research, thorium oxide fuel burn-up calculations for a demonstrative model of a heavy water- -cooled reactor have been performed using MCNPX 2.6 code. Neutronic parameters for three different thorium fuel matrices loaded separately in the modelled thermal core have been investigated. 233U, 235U and 239Pu isotopes have been used as fissile element in the thorium oxide fuel, separately. Burn-up of three different fuels has been calculated at 1 MW constant power. 135X and 149Sm concentration variations have been studied in the modelled core during 165 days burn-up. Burn-up of thorium oxide enriched with 233U resulted in the least 149Sm and 135Xe productions and net fissile production of 233U after 165 days. The negative fuel, coolant and void reactivity of the used fuel assures safe operation of the modelled thermal core containing (233U-Th O2 matrix. Furthermore, utilisation of thorium breeder fuel demonstrates several advantages, such as good neutronic economy, 233U production and less production of long-lived α emitter high radiotoxic wastes in biological internal exposure point of view

  7. FADDEEV: A fortran code for the calculation of the frequency response matrix of multiple-input, multiple-output dynamic systems

    International Nuclear Information System (INIS)

    Owens, D.H.

    1972-06-01

    The KDF9/EGDON programme FADDEEV has been written to investigate a technique for the calculation of the matrix of frequency responses G(jw) describing the response of the output vector y from the multivariable differential/algebraic system S to the drive of the system input vector u. S: Ex = Ax + Bu, y = Cx, G(jw) = C(jw E - A ) -1 B. The programme uses an algorithm due to Faddeev and has been written with emphasis upon: (a) simplicity of programme structure and computational technique which should enable a user to find his way through the programme fairly easily, and hence facilitate its manipulation as a subroutine in a larger code; (b) rapid computational ability, particularly in systems with fairly large number of inputs and outputs and requiring the evaluation of the frequency responses at a large number of frequencies. Transport or time delays must be converted by the user to Pade or Bode approximations prior to input. Conditions under which the algorithm fails to give accurate results are identified, and methods for increasing the accuracy of the calculations are discussed. The conditions for accurate results using FADDEEV indicate that its application is specialized. (author)

  8. Porous Hybrid Composites of Few-Layer MoS2 Nanosheets Embedded in a Carbon Matrix with an Excellent Supercapacitor Electrode Performance.

    Science.gov (United States)

    Ji, Hongmei; Liu, Chao; Wang, Ting; Chen, Jing; Mao, Zhengning; Zhao, Jin; Hou, Wenhua; Yang, Gang

    2015-12-22

    Porous hierarchical architectures of few-layer MoS2 nanosheets dispersed in carbon matrix are prepared by a microwave-hydrothermal method followed by annealing treatment via using glucose as C source and structure-directing agent and (NH4 )2 MoS4 as both Mo and S sources. It is found that the morphology and size of the secondary building units (SBUs), the size and layer number of MoS2 nanosheets as well as the distribution of MoS2 nanosheets in carbon matrix, can be effectively controlled by simply adjusting the molar ratio of (NH4 )2 MoS4 to glucose, leading to the materials with a low charge-transfer resistance, many electrochemical active sites and a robust structure for an outstanding energy storage performance including a high specific capacitance (589 F g(-1) at 0.5 A g(-1) ), a good rate capability (364 F g(-1) at 20 A g(-1) ), and an excellent cycling stability (retention 104% after 2000 cycles) for application in supercapacitors. The exceptional rate capability endows the electrode with a high energy density of 72.7 Wh kg(-1) and a high power density of 12.0 kW kg(-1) simultaneously. This work presents a facile and scalable approach for synthesizing novel heterostructures of MoS2 -based electrode materials with an enhanced rate capability and cyclability for potential application in supercapacitor. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Efficient calculation of potential distribution in two-layer earth; Niso kozo daichikei ni okeru denki tansa no tame no koritsuteki den`i keisan shuho

    Energy Technology Data Exchange (ETDEWEB)

    Kataoka, M; Okamoto, Y [Chiba Institute of Technology, Chiba (Japan); Endo, M; Noguchi, K [Waseda University, Tokyo (Japan); Teramachi, Y; Akabane, H [University of Industrial Technology, Kanagawa (Japan); Agu, M [Ibaraki University, Ibaraki (Japan)

    1997-05-27

    An efficient calculation method of potential distribution in the presence of an embedded body in multi-layer earth has been proposed by expanding the method of image with a consideration of multiple reflection between the ground surface and each underground boundary. For this method, when solving boundary integral equation with the potential of embedded body surface as only one unknown, i.e., when obtaining discretization equation, ordinary boundary element program developed for analyzing the finite closed region can be used. As an example, numerical calculation was conducted for the two-layer earth. The analysis expression of potential distribution in the case of the certain embedded body in two-layer earth has never published. Accordingly, the calculated results were compared with those by the integral equation method. As a result, it was concluded that the primary potential obtained from the present method agreed well with that obtained from the integral equation method. However, there was a disregarded difference in the secondary potential. For confirming the effectiveness, it was necessary to compare with another numerical calculation method, such as finite element method. 5 refs., 5 figs.

  10. Integrating seawater desalination and wastewater reclamation forward osmosis process using thin-film composite mixed matrix membrane with functionalized carbon nanotube blended polyethersulfone support layer.

    Science.gov (United States)

    Choi, Hyeon-Gyu; Son, Moon; Choi, Heechul

    2017-10-01

    Thin-film composite mixed matrix membrane (TFC MMM) with functionalized carbon nanotube (fCNT) blended in polyethersulfone (PES) support layer was synthesized via interfacial polymerization and phase inversion. This membrane was firstly tested in lab-scale integrating seawater desalination and wastewater reclamation forward osmosis (FO) process. Water flux of TFC MMM was increased by 72% compared to that of TFC membrane due to enhanced hydrophilicity. Although TFC MMM showed lower water flux than TFC commercial membrane, enhanced reverse salt flux selectivity (RSFS) of TFC MMM was observed compared to TFC membrane (15% higher) and TFC commercial membrane (4% higher), representing membrane permselectivity. Under effluent organic matter (EfOM) fouling test, 16% less normalized flux decline of TFC MMM was observed compared to TFC membrane. There was 8% less decline of TFC MMM compared to TFC commercial membrane due to fCNT effect on repulsive foulant-membrane interaction enhancement, caused by negatively charged membrane surface. After 10 min physical cleaning, TFC MMM displayed higher recovered normalized flux than TFC membrane (6%) and TFC commercial membrane (4%); this was also supported by visualized characterization of fouling layer. This study presents application of TFC MMM to integrated seawater desalination and wastewater reclamation FO process for the first time. It can be concluded that EfOM fouling of TFC MMM was suppressed due to repulsive foulant-membrane interaction. Copyright © 2017 Elsevier Ltd. All rights reserved.

  11. Production of three-dimensional quantum dot lattice of Ge/Si core-shell quantum dots and Si/Ge layers in an alumina glass matrix.

    Science.gov (United States)

    Buljan, M; Radić, N; Sancho-Paramon, J; Janicki, V; Grenzer, J; Bogdanović-Radović, I; Siketić, Z; Ivanda, M; Utrobičić, A; Hübner, R; Weidauer, R; Valeš, V; Endres, J; Car, T; Jerčinović, M; Roško, J; Bernstorff, S; Holy, V

    2015-02-13

    We report on the formation of Ge/Si quantum dots with core/shell structure that are arranged in a three-dimensional body centered tetragonal quantum dot lattice in an amorphous alumina matrix. The material is prepared by magnetron sputtering deposition of Al2O3/Ge/Si multilayer. The inversion of Ge and Si in the deposition sequence results in the formation of thin Si/Ge layers instead of the dots. Both materials show an atomically sharp interface between the Ge and Si parts of the dots and layers. They have an amorphous internal structure that can be crystallized by an annealing treatment. The light absorption properties of these complex materials are significantly different compared to films that form quantum dot lattices of the pure Ge, Si or a solid solution of GeSi. They show a strong narrow absorption peak that characterizes a type II confinement in accordance with theoretical predictions. The prepared materials are promising for application in quantum dot solar cells.

  12. A propagator matrix method for the Rayleigh-Taylor instability of multiple layers: a case study on crustal delamination in the early Earth

    Science.gov (United States)

    Mondal, Puskar; Korenaga, Jun

    2018-03-01

    The dispersion relation of the Rayleigh-Taylor instability, a gravitational instability associated with unstable density stratification, is of profound importance in various geophysical contexts. When more than two layers are involved, a semi-analytical technique based on the biharmonic formulation of Stokes flow has been extensively used to obtain such dispersion relation. However, this technique may become cumbersome when applied to lithospheric dynamics, where a number of layers are necessary to represent the continuous variation of viscosity over many orders of magnitude. Here, we present an alternative and more efficient method based on the propagator matrix formulation of Stokes flow. With this approach, the original instability problem is reduced to a compact eigenvalue equation whose size is solely determined by the number of primary density contrasts. We apply this new technique to the stability of the early crust, and combined with the Monte Carlo sensitivity analysis, we derive an empirical formula to compute the growth rate of the Rayleigh-Taylor instability for this particular geophysical setting. Our analysis indicates that the likelihood of crustal delamination hinges critically on the effective viscosity of eclogite.

  13. Calculation of eddy viscosity in a compressible turbulent boundary layer with mass injection and chemical reaction, volume 1. [theoretical analysis

    Science.gov (United States)

    Omori, S.

    1973-01-01

    The turbulent kinetic energy equation is coupled with boundary layer equations to solve the characteristics of compressible turbulent boundary layers with mass injection and combustion. The Reynolds stress is related to the turbulent kinetic energy using the Prandtl-Wieghardt formulation. When a lean mixture of hydrogen and nitrogen is injected through a porous plate into the subsonic turbulent boundary layer of air flow and ignited by external means, the turbulent kinetic energy increases twice as much as that of noncombusting flow with the same mass injection rate of nitrogen. The magnitudes of eddy viscosity between combusting and noncombusting flows with injection, however, are almost the same due to temperature effects, while the distributions are different. The velocity profiles are significantly affected by combustion; that is, combustion alters the velocity profile as if the mass injection rate is increased, reducing the skin-friction as a result of a smaller velocity gradient at the wall. If pure hydrogen as a transpiration coolant is injected into a rocket nozzle boundary layer flow of combustion products, the temperature drops significantly across the boundary layer due to the high heat capacity of hydrogen. At a certain distance from the wall, hydrogen reacts with the combustion products, liberating an extensive amount of heat. The resulting large increase in temperature reduces the eddy viscosity in this region.

  14. Rapid, simple, and highly sensitive analysis of drugs in biological samples using thin-layer chromatography coupled with matrix-assisted laser desorption/ionization mass spectrometry.

    Science.gov (United States)

    Kuwayama, Kenji; Tsujikawa, Kenji; Miyaguchi, Hajime; Kanamori, Tatsuyuki; Iwata, Yuko T; Inoue, Hiroyuki

    2012-01-01

    Rapid and precise identification of toxic substances is necessary for urgent diagnosis and treatment of poisoning cases and for establishing the cause of death in postmortem examinations. However, identification of compounds in biological samples using gas chromatography and liquid chromatography coupled with mass spectrometry entails time-consuming and labor-intensive sample preparations. In this study, we examined a simple preparation and highly sensitive analysis of drugs in biological samples such as urine, plasma, and organs using thin-layer chromatography coupled with matrix-assisted laser desorption/ionization mass spectrometry (TLC/MALDI/MS). When the urine containing 3,4-methylenedioxymethamphetamine (MDMA) without sample dilution was spotted on a thin-layer chromatography (TLC) plate and was analyzed by TLC/MALDI/MS, the detection limit of the MDMA spot was 0.05 ng/spot. The value was the same as that in aqueous solution spotted on a stainless steel plate. All the 11 psychotropic compounds tested (MDMA, 4-hydroxy-3-methoxymethamphetamine, 3,4-methylenedioxyamphetamine, methamphetamine, p-hydroxymethamphetamine, amphetamine, ketamine, caffeine, chlorpromazine, triazolam, and morphine) on a TLC plate were detected at levels of 0.05-5 ng, and the type (layer thickness and fluorescence) of TLC plate did not affect detection sensitivity. In addition, when rat liver homogenate obtained after MDMA administration (10 mg/kg) was spotted on a TLC plate, MDMA and its main metabolites were identified using TLC/MALDI/MS, and the spots on a TLC plate were visualized by MALDI/imaging MS. The total analytical time from spotting of intact biological samples to the output of analytical results was within 30 min. TLC/MALDI/MS enabled rapid, simple, and highly sensitive analysis of drugs from intact biological samples and crude extracts. Accordingly, this method could be applied to rapid drug screening and precise identification of toxic substances in poisoning cases and

  15. Slater-Koster Tight-Binding parametrization of single and few-layer Black-Phosphorus from first-principles calculations

    Science.gov (United States)

    Menezes, Marcos; Capaz, Rodrigo

    Black Phosphorus (BP) is a promising material for applications in electronics, especially due to the tuning of its band gap by increasing the number of layers. In single-layer BP, also called Phosphorene, the P atoms form two staggered chains bonded by sp3 hybridization, while neighboring layers are bonded by Van-der-Waals interactions. In this work, we present a Tight-Binding (TB) parametrization of the electronic structure of single and few-layer BP, based on the Slater-Koster model within the two-center approximation. Our model includes all 3s and 3p orbitals, which makes this problem more complex than that of graphene, where only 2pz orbitals are needed for most purposes. The TB parameters are obtained from a least-squares fit of DFT calculations carried on the SIESTA code. We compare the results for different basis-sets used to expand the ab-initio wavefunctions and discuss their applicability. Our model can fit a larger number of bands than previously reported calculations based on Wannier functions. Moreover, our parameters have a clear physical interpretation based on chemical bonding. As such, we expect our results to be useful in a further understanding of multilayer BP and other 2D-materials characterized by strong sp3 hybridization. CNPq, FAPERJ, INCT-Nanomateriais de Carbono.

  16. Computational NMR, IR/RAMAN calculations in sodium pravastatin: Investigation of the Self-Assembled Nanostructure of Pravastatin-LDH (Layered Double Hydroxides) Systems

    Science.gov (United States)

    Petersen, Philippe; Cunha, Vanessa; Gonçalves, Marcos; Petrilli, Helena; Constantino, Vera; Instituto de Física, Departamento de Física de Materiais e Mecânica Team; Instituto de Química, Departamento de Química Fundamental Team

    2013-03-01

    Layered double hydroxides (LDH) can be used as nanocontainers for immobilization of Pravastatin, in order to obtain suitable drug carriers. The material's structure and spectroscopic properties were analyzed by NMR, IR/RAMAN and supported by theoretical calculations. Density Functional Theory (DFT) calculations were performed using the Gaussian03 package. The geometry optimizations were performed considering the single crystal X-ray diffraction data of tert-octylamonium salt of Pravastatin. Tetramethylsilane (TMS), obtained with the same basis set, was used as reference for calculating the chemical shift of 13C. A scaling factor was used to compare theoretical and experimental harmonic vibrational frequencies. Through the NMR and IR/RAMAN spectra, we were able to make precise assignments of the NMR and IR/RAMAN of Sodium Pravastatin. We acknowledge support from CAPES, INEO and CNPQ.

  17. A simplified computing method of pile group to seismic loads using thin layer element

    International Nuclear Information System (INIS)

    Masao, T.; Hama, I.

    1995-01-01

    In the calculation of pile group, it is said that the results of response by thin layer method give the correct solution with the isotropic and homogeneous soil material in each layer, on the other hand this procedure spends huge computing time. Dynamic stiffness matrix of thin layer method is obtained from inversion of flexibility matrix between pile-i and pile-j. This flexibility matrix is full matrix and its size increase in proportion to the number of piles and thin layers. The greater part of run time is taken into the inversion of flexibility matrix against point loading. We propose the method of decreasing the run time for computing by reducing to banded matrix of flexibility matrix. (author)

  18. Perfectly matched layer method in the finite-difference time-domain and frequency-domain calculations

    DEFF Research Database (Denmark)

    Shyroki, Dzmitry; Lavrinenko, Andrei

    2007-01-01

    A complex-coordinate method known under the guise of the perfectly matched layer (PML) method for treating unbounded domains in computational electrodynamics is related to similar techniques in fluid dynamics and classical quantum theory. It may also find use in electronic-structure finite......-difference simulations. Straightforward transfer of the PML formulation to other fields does not seem feasible, however, since it is a unique feature of electrodynamics - the natural invariance - that allows analytic trick of complex coordinate scaling to be represented as pure modification of local material parameters...

  19. Accurate evaluation of subband structure in a carrier accumulation layer at an n-type InAs surface: LDF calculation combined with high-resolution photoelectron spectroscopy

    Directory of Open Access Journals (Sweden)

    Takeshi Inaoka

    2012-12-01

    Full Text Available Adsorption on an n-type InAs surface often induces a gradual formation of a carrier-accumulation layer at the surface. By means of high-resolution photoelectron spectroscopy (PES, Betti et al. made a systematic observation of subbands in the accumulation layer in the formation process. Incorporating a highly nonparabolic (NP dispersion of the conduction band into the local-density-functional (LDF formalism, we examine the subband structure in the accumulation-layer formation process. Combining the LDF calculation with the PES experiment, we make an accurate evaluation of the accumulated-carrier density, the subband-edge energies, and the subband energy dispersion at each formation stage. Our theoretical calculation can reproduce the three observed subbands quantitatively. The subband dispersion, which deviates downward from that of the projected bulk conduction band with an increase in wave number, becomes significantly weaker in the formation process. Accurate evaluation of the NP subband dispersion at each formation stage is indispensable in making a quantitative analysis of collective electronic excitations and transport properties in the subbands.

  20. Investigation of the in-plane and out-of-plane electrical properties of metallic nanoparticles in dielectric matrix thin films elaborated by atomic layer deposition

    Science.gov (United States)

    Thomas, D.; Puyoo, E.; Le Berre, M.; Militaru, L.; Koneti, S.; Malchère, A.; Epicier, T.; Roiban, L.; Albertini, D.; Sabac, A.; Calmon, F.

    2017-11-01

    Pt nanoparticles in a Al2O3 dielectric matrix thin films are elaborated by means of atomic layer deposition. These nanostructured thin films are integrated in vertical and planar test structures in order to assess both their in-plane and out-of-plane electrical properties. A shadow edge evaporation process is used to develop planar devices with electrode separation distances in the range of 30 nm. Both vertical and planar test structures show a Poole-Frenkel conduction mechanism. Low trap energy levels (<0.1 eV) are identified for the two test structures which indicates that the Pt islands themselves are not acting as traps in the PF mechanism. Furthermore, a more than three order of magnitude current density difference is observed between the two geometries. This electrical anisotropy is attributed to a large electron mobility difference in the in-plane and out-of-plane directions which can be related to different trap distributions in both directions.

  1. Calcul statistique du volume des blocs matriciels d'un gisement fissuré The Statistical Computing of Matrix Block Volume in a Fissured Reservoir

    Directory of Open Access Journals (Sweden)

    Guez F.

    2006-11-01

    Full Text Available La recherche des conditions optimales d'exploitation d'un gisement fissuré repose sur une bonne description de la fissuration. En conséquence il est nécessaire de définir les dimensions et volumes des blocs matriciels en chaque point d'une structure. Or la géométrie du milieu (juxtaposition et formes des blocs est généralement trop complexe pour se prêter au calcul. Aussi, dans une précédente communication, avons-nous dû tourner cette difficulté par un raisonnement sur des moyennes (pendages, azimuts, espacement des fissures qui nous a conduits à un ordre de grandeur des volumes. Cependant un volume moyen ne peut pas rendre compte d'une loi de répartition des volumes des blocs. Or c'est cette répartition qui conditionne le choix d'une ou plusieurs méthodes successives de récupération. Aussi présentons-nous ici une méthode originale de calcul statistique de la loi de distribution des volumes des blocs matriciels, applicable en tout point d'un gisement. La part de gisement concernée par les blocs de volume donné en est déduite. La connaissance générale du phénomène de la fracturation sert de base au modèle. Les observations de subsurface sur la fracturation du gisement en fournissent les données (histogramme d'orientation et d'espacement des fissures.Une application au gisement d'Eschau (Alsace, France est rapportée ici pour illustrer la méthode. The search for optimum production conditions for a fissured reservoir depends on having a good description of the fissure pattern. Hence the sizes and volumes of the matrix blocks must be defined at all points in a structure. However, the geometry of the medium (juxtaposition and shapes of blocks in usually too complex for such computation. This is why, in a previous paper, we got around this problem by reasoning on the bases of averages (clips, azimuths, fissure spacing, and thot led us to an order of magnitude of the volumes. Yet a mean volume cannot be used to explain

  2. New light on the Kr-(4p55s2) Feshbach resonances: high-resolution electron scattering experiments and B-spline R-matrix calculations

    International Nuclear Information System (INIS)

    Hoffmann, T H; Ruf, M-W; Hotop, H; Zatsarinny, O; Bartschat, K; Allan, M

    2010-01-01

    In a joint experimental and theoretical effort, we carried out a detailed study of electron scattering from Kr atoms in the energy range of the low-lying Kr - (4p 5 5s 2 ) Feshbach resonances. Absolute angle-differential cross sections for elastic electron scattering were measured over the energy range 9.3-10.3 eV with an energy width of about 13 meV at scattering angles between 10 deg. and 180 deg. Using several sets of elastic scattering phase shifts, a detailed analysis of the sharp Kr - (4p 5 5s 2 2 P 3/2 ) resonance was carried out, resulting in a resonance width of Γ 3/2 3.6(2) meV. By direct comparison with the position of the Ar - (3p 5 4s 2 2 P 3/2 ) resonance, the energy for the Kr - (4p 5 5s 2 2 P 3/2 ) resonance was determined as E 3/2 = 9.489(3) eV. A Fano-type fit of the higher lying Kr - (4p 5 5s 2 2 P 1/2 ) resonance yielded the resonance parameters Γ 1/2 = 33(5) meV and E 1/2 = 10.126(4) eV. In order to obtain additional insights, B-spline R-matrix calculations were performed for both the elastic and the inelastic cross sections above the threshold for 4p 5 5s excitation. They provide the total and angle-differential cross sections for excitation of long-lived and short-lived levels of the 4p 5 5s configuration in Kr and branching ratios for the decay of the Kr - (4p 5 5s 2 2 P 1/2 ) resonance into the three available exit channels. The results are compared with selected experimental data.

  3. Systematic study on dynamic atomic layer epitaxy of InN on/in +c-GaN matrix and fabrication of fine-structure InN/GaN quantum wells: Role of high growth temperature

    Science.gov (United States)

    Yoshikawa, Akihiko; Kusakabe, Kazuhide; Hashimoto, Naoki; Hwang, Eun-Sook; Imai, Daichi; Itoi, Takaomi

    2016-12-01

    The growth kinetics and properties of nominally 1-ML (monolayer)-thick InN wells on/in +c-GaN matrix fabricated using dynamic atomic layer epitaxy (D-ALEp) by plasma-assisted molecular beam epitaxy were systematically studied, with particular attention given to the effects of growth temperature. Attention was also given to how and where the ˜1-ML-thick InN layers were frozen or embedded on/in the +c-GaN matrix. The D-ALEp of InN on GaN was a two-stage process; in the 1st stage, an "In+N" bilayer/monolayer was formed on the GaN surface, while in the 2nd, this was capped by a GaN barrier layer. Each process was monitored in-situ using spectroscopic ellipsometry. The target growth temperature was above 620 °C and much higher than the upper critical epitaxy temperature of InN (˜500 °C). The "In+N" bilayer/monolayer tended to be an incommensurate phase, and the growth of InN layers was possible only when they were capped with a GaN layer. The InN layers could be coherently inserted into the GaN matrix under self-organizing and self-limiting epitaxy modes. The growth temperature was the most dominant growth parameter on both the growth process and the structure of the InN layers. Reflecting the inherent growth behavior of D-ALEp grown InN on/in +c-GaN at high growth temperature, the embedded InN layers in the GaN matrix were basically not full-ML in coverage, and the thickness of sheet-island-like InN layers was essentially either 1-ML or 2-ML. It was found that these InN layers tended to be frozen at the step edges on the GaN and around screw-type threading dislocations. The InN wells formed type-I band line-up heterostructures with GaN barriers, with exciton localization energies of about 300 and 500 meV at 15 K for the 1-ML and 2-ML InN wells, respectively.

  4. Status of the corquench model for calculation of ex-vessel corium coolability by an overlying water layer

    International Nuclear Information System (INIS)

    Farmer, M.T.; Spencer, B.W.

    2000-01-01

    The results of melt attack and coolability experiment (MACE) tests have identified several heat transfer mechanisms which could potentially lead to long term corium coolability. Based on physical observations from these tests, an integrated model of corium quenching (CORQUENCH) behavior is being developed. Aside from modeling of the primary physical processes observed in the tests, considerable effort has also been devoted to modeling of test occurrences which deviate from the behavior expected at reactor scale. In this manner, extrapolation of the models validated against the test data to the reactor case can be done with increased confidence. The integrated model currently addresses early bulk cooling and incipient crust formation heat transfer phases, as well as a follow-on water ingression phase which leads to development of a sustained quench front progressing downwards through the debris. In terms of experiment distortions, the model is also able to mechanistically calculate crust anchoring to the test section sidewalls, as well as the subsequent melt/crust separation phase which arises due to concrete densification upon melting. In this paper, the status of the model development and validation activities are described. In addition, representative calculations for PWR plant conditions are provided in order to illustrate the potential benefits of overlying water on mitigation of the accident sequence. (orig.)

  5. Calculating the permeability coefficients of mixed matrix membranes of polydimethylsiloxane and silicalite crystals to various ethanol-water solutions using molecular simulations.

    Science.gov (United States)

    The permeability coefficients of mixed matrix membranes of polydimethylsiloxane (PDMS) and silicalite crystal are taken as the sum of the permeability coefficients of membrane components each weighted by their associated mass fraction. The permeability coefficient of a membrane c...

  6. Molecular Structure, Vibrational Spectra, Quantum Chemical Calculations and Photochemistry of Picolinamide and Isonicotinamide Isolated in Cryogenic Inert Matrixes and in the Neat Low-Temperature Solid Phases

    OpenAIRE

    Borba, Ana; Gómez-Zavaglia, Andrea; Fausto, R.

    2007-01-01

    Picolinamide (PA) and isonicotinamide (INA), two structural isomers of pyridinecarboxamide, have been investigated by matrix isolation and low-temperature solid-state infrared spectroscopy, combined with UV (λ > 235 nm) photoexcitation and density functional theory and ab initio (MP2) theoretical studies. In consonance with the theoretical data, both PA and INA were found to exist in a single conformation in cryogenic rare gas matrixes. Comparison between the experimental spectra of the matri...

  7. Universal chemiluminescence flow-through device based on directed self-assembly of solid-state organic chromophores on layered double hydroxide matrix.

    Science.gov (United States)

    Wang, Zhihua; Teng, Xu; Lu, Chao

    2013-02-19

    In this work, a universal chemiluminescence (CL) flow-through device suitable for various CL resonance energy transfer (CRET) systems has been successfully fabricated. Highly efficient CRET in solid-state photoactive organic molecules can be achieved by assembling them on the surface of layered double hydroxides (LDHs). We attribute these observations to the suppression of the intermolecular π-π stacking interactions among aromatic rings and the improvement of molecular orientation and planarity in the LDH matrix, enabling a remarkable increase in fluorescence lifetime and quantum yield of organic molecules. Under optimal conditions, using peroxynitrous acid-fluorescein dianion (FLUD) as a model CRET system, trace FLUD (10 μM) was assembled on the surface of LDHs. Peroxynitrous acid/nitrite could be assayed in the range of 1.0-500 μM, and the detection limit for peroxynitrous acid/nitrite (S/N = 3) was 0.6 μM. This CL flow-through device exhibited operational stability, high reproducibility, and long lifetime. While LDHs were immobilized in a flow-through device in the absence of FLUD, the detection limit for peroxynitrous acid/nitrite was 100 μM. On the other hand, FLUD at the same concentration can not enhance the CL intensity of peroxynitrous acid system. This fabricated CL flow-through column has been successfully applied to determine nitrite in sausage samples with recoveries of 98-102%. These satisfactory results demonstrated that our studies pave a novel way toward flow-through column-based CRET using solid-state organic molecules as acceptors for signal amplification.

  8. An analytical solution to calculate bulk mole fractions for any number of components in aerosol droplets after considering partitioning to a surface layer

    Directory of Open Access Journals (Sweden)

    D. Topping

    2010-11-01

    Full Text Available Calculating the equilibrium composition of atmospheric aerosol particles, using all variations of Köhler theory, has largely assumed that the total solute concentrations define both the water activity and surface tension. Recently however, bulk to surface phase partitioning has been postulated as a process which significantly alters the predicted point of activation. In this paper, an analytical solution to calculate the removal of material from a bulk to a surface layer in aerosol particles has been derived using a well established and validated surface tension framework. The applicability to an unlimited number of components is possible via reliance on data from each binary system. Whilst assumptions regarding behaviour at the surface layer have been made to facilitate derivation, it is proposed that the framework presented can capture the overall impact of bulk-surface partitioning. Demonstrations of the equations for two and five component mixtures are given while comparisons are made with more detailed frameworks capable at modelling ternary systems at higher levels of complexity. Predictions made by the model across a range of surface active properties should be tested against measurements. Indeed, reccomendations are given for experimental validation and to assess sensitivities to accuracy and required level of complexity within large scale frameworks. Importantly, the computational efficiency of using the solution presented in this paper is roughly a factor of 20 less than a similar iterative approach, a comparison with highly coupled approaches not available beyond a 3 component system.

  9. Syrio. A program for the calculation of the inverse of a matrix; Syrio. Programa para el calculo de la inversa de una matriz

    Energy Technology Data Exchange (ETDEWEB)

    Garcia de Viedma Alonso, L.

    1963-07-01

    SYRIO is a code for the inversion of a non-singular square matrix whose order is not higher than 40 for the UNIVAC-UCT (SS-90). The treatment stands from the inversion formula of sherman and Morrison, and following the Herbert S. Wilf's method for special matrices, generalize the procedure to any kind of non-singular square matrices. the limitation of the matrix order is not inherent of the program itself but imposed by the storage capacity of the computer for which it was coded. (Author)

  10. Syrio. A program for the calculation of the inverse of a matrix; Syrio. Programa para el calculo de la inversa de una matriz

    Energy Technology Data Exchange (ETDEWEB)

    Garcia de Viedma Alonso, L.

    1963-07-01

    SYRIO is a code for the inversion of a non-singular square matrix whose order is not higher than 40 for the UNIVAC-UCT (SS-90). The treatment stands from the inversion formula of sherman and Morrison, and following the Herbert S. Wilf's method for special matrices, generalize the procedure to any kind of non-singular square matrices. the limitation of the matrix order is not inherent of the program itself but imposed by the storage capacity of the computer for which it was coded. (Author)

  11. Ab initio supercell calculations of the (0001) α-Cr2O3 surface with a partially or totally Al-substituted external layer

    International Nuclear Information System (INIS)

    Sun Jizhong; Stirner, Thomas

    2009-01-01

    Ab initio supercell calculations employing the periodic Hartree-Fock formalism are presented of the (0001) α-Cr 2 O 3 surface with a partially or totally Al-substituted external layer. In the simulations a fraction of the Cr atoms at the surface of the chromia slab are replaced by Al atoms, and the Al surface coverage is varied between zero (pure chromia) and 100% (Al-terminated chromia). The surface Al atoms are found to relax inwards considerably, with the magnitude of the relaxation decreasing with increasing Al surface coverage. The calculations also reveal that the surface energy of the slab decreases with increasing Al coverage. Finally, the electronic properties at the surface of the Al-substituted (0001) α-Cr 2 O 3 slabs are investigated. Here the calculations show that the substitution of Cr by Al gives rise to an increase in the covalency of the Al-O bonds compared to slabs of pure alumina. In contrast, the influence of the surface Al atoms on the electrostatic potential in the (0001) plane of metal ions is relatively small. These findings support the utilisation of α-chromia substrates for the templated growth of α-alumina, which is consistent with recent experiments.

  12. CALCULATION OF THE PROTON-TRANSFER RATE USING DENSITY-MATRIX EVOLUTION AND MOLECULAR-DYNAMICS SIMULATIONS - INCLUSION OF THE PROTON EXCITED-STATES

    NARCIS (Netherlands)

    MAVRI, J; BERENDSEN, HJC

    1995-01-01

    The methodology for treatment of proton transfer processes by density matrix evolution (DME) with inclusion of many excited states is presented. The DME method (Berendsen, H. J. C.; Mavri, J. J. Phys. Chem. 1993, 97, 13464) that simulates the dynamics of quantum systems embedded in a classical

  13. Multiphonon K/sup π/+ states in even-even deformed nuclei. II. Calculation of matrix elements of a general Hamiltonian

    International Nuclear Information System (INIS)

    Silvestre-Brac, B.; Piepenbring, R.

    1978-01-01

    Matrix elements of a general Hamiltonian H in a subspace spanned by collective K/sup π/+ deformed phonons are derived with the help of recursion formulas. Various approximations are discussed both in the fermion space and in the boson space. Careful comparisons are made in the framework of a simple solvable model

  14. Energy spectrum based calculation of the half and the tenth value layers for brachytherapy sources using a semiempirical parametrized mass attenuation coefficient formulism

    International Nuclear Information System (INIS)

    Yue, Ning J.

    2008-01-01

    As different types of radionuclides (e.g., 131 Cs source) are introduced for clinical use in brachytherapy, the question is raised regarding whether a relatively simple method exists for the derivation of values of the half value layer (HVL) or the tenth value layer (TVL). For the radionuclide that has been clinically used for years, such as 125 I and 103 Pd, the sources have been manufactured and marketed by several vendors with different designs and structures. Because of the nature of emission of low energy photons for these radionuclides, energy spectra of the sources are very dependent on their individual designs. Though values of the HVL or the TVL in certain commonly used shielding materials are relatively small for these low energy photon emitting sources, the question remains how the variations in energy spectra affect the HVL (or TVL) values and whether these values can be calculated with a relatively simple method. A more fundamental question is whether a method can be established to derive the HVL (TVL) values for any brachytherapy sources and for different materials in a relatively straightforward fashion. This study was undertaken to answer these questions. Based on energy spectra, a well established semiempirical mass attenuation coefficient computing scheme was utilized to derive the HVL (TVL) values of different materials for different types of brachytherapy sources. The method presented in this study may be useful to estimate HVL (TVL) values of different materials for brachytherapy sources of different designs and containing different radionuclides

  15. A study of the atmospherically important reactions of dimethylsulfide (DMS) with I2 and ICl using infrared matrix isolation spectroscopy and electronic structure calculations.

    Science.gov (United States)

    Beccaceci, Sonya; Armata, Nerina; Ogden, J Steven; Dyke, John M; Rhyman, Lydia; Ramasami, Ponnadurai

    2012-02-21

    The reactions of dimethylsulfide (DMS) with molecular iodine (I(2)) and iodine monochloride (ICl) have been studied by infrared matrix isolation spectroscopy by co-condensation of the reagents in an inert gas matrix. Molecular adducts of DMS + I(2) and DMS + ICl have also been prepared using standard synthetic methods. The vapour above each of these adducts trapped in an inert gas matrix gave the same infrared spectrum as that recorded for the corresponding co-condensation reaction. In each case, the infrared spectrum has been interpreted in terms of a van der Waals adduct, DMS : I(2) and DMS : ICl, with the aid of infrared spectra computed for their minimum energy structures at the MP2 level. Computed relative energies of minima and transition states on the potential energy surfaces of these reactions were used to understand why they do not proceed further than the reactant complexes DMS : I(2) and DMS : ICl. The main findings of this research are compared with results obtained earlier for the DMS + Cl(2) and DMS + Br(2) reactions, and the atmospheric implications of the conclusions are also considered.

  16. Restricted magnetically balanced basis applied for relativistic calculations of indirect nuclear spin-spin coupling tensors in the matrix Dirac-Kohn-Sham framework

    International Nuclear Information System (INIS)

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

    2009-01-01

    The relativistic four-component density functional approach based on the use of restricted magnetically balanced basis (mDKS-RMB), applied recently for calculations of NMR shielding, was extended for calculations of NMR indirect nuclear spin-spin coupling constants. The unperturbed equations are solved with the use of a restricted kinetically balanced basis set for the small component while to solve the second-order coupled perturbed DKS equations a restricted magnetically balanced basis set for the small component was applied. Benchmark relativistic calculations have been carried out for the X-H and H-H spin-spin coupling constants in the XH 4 series (X = C, Si, Ge, Sn and Pb). The method provides an attractive alternative to existing approximate two-component methods with transformed Hamiltonians for relativistic calculations of spin-spin coupling constants of heavy-atom systems. In particular, no picture-change effects arise in our method for property calculations

  17. Investigation of the structural anisotropy in a self-assembling glycinate layer on Cu(100) by scanning tunneling microscopy and density functional theory calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kuzmin, Mikhail [Surface Science Laboratory, Optoelectronics Research Centre, Tampere University of Technology, P.O. Box 692, FI-33101 Tampere (Finland); Ioffe Physical Technical Institute, Russian Academy of Sciences, 26 Polytekhnicheskaya, St Petersburg 194021 (Russian Federation); Lahtonen, Kimmo; Vuori, Leena [Surface Science Laboratory, Optoelectronics Research Centre, Tampere University of Technology, P.O. Box 692, FI-33101 Tampere (Finland); Sánchez-de-Armas, Rocío [Materials Theory Division, Department of Physics and Astronomy, Uppsala University, P.O. Box 516, S75120 Uppsala (Sweden); Hirsimäki, Mika, E-mail: mikahirsi@gmail.com [Surface Science Laboratory, Optoelectronics Research Centre, Tampere University of Technology, P.O. Box 692, FI-33101 Tampere (Finland); Valden, Mika [Surface Science Laboratory, Optoelectronics Research Centre, Tampere University of Technology, P.O. Box 692, FI-33101 Tampere (Finland)

    2017-07-01

    Highlights: • Deprotonation reaction of glycine and self-assembly of glycinate is observed on Cu. • Bias-dependent scanning tunneling microscopy indicates two glycinate geometries. • Density functional theory calculations confirm the two non-identical configurations. • Non-identical adsorption explains the anisotropy in adlayer’s electronic structure. - Abstract: Self-assembling organic molecule-metal interfaces exhibiting free-electron like (FEL) states offers an attractive bottom-up approach to fabricating materials for molecular electronics. Accomplishing this, however, requires detailed understanding of the fundamental driving mechanisms behind the self-assembly process. For instance, it is still unresolved as to why the adsorption of glycine ([NH{sub 2}(CH{sub 2})COOH]) on isotropic Cu(100) single crystal surface leads, via deprotonation and self-assembly, to a glycinate ([NH{sub 2}(CH{sub 2})COO–]) layer that exhibits anisotropic FEL behavior. Here, we report on bias-dependent scanning tunneling microscopy (STM) experiments and density functional theory (DFT) calculations for glycine adsorption on Cu(100) single crystal surface. We find that after physical vapor deposition (PVD) of glycine on Cu(100), glycinate self-assembles into an overlayer exhibiting c(2 × 4) and p(2 × 4) symmetries with non-identical adsorption sites. Our findings underscore the intricacy of electrical conductivity in nanomolecular organic overlayers and the critical role the structural anisotropy at molecule-metal interface plays in the fabrication of materials for molecular electronics.

  18. Consistent force field modeling of matrix isolated molecules. V. Minimum energy path potential to the conformer conversion of 1,2-difluoroethane: Ar 364, ab initio calculation of electric multipole moments and electric polarization contribution to the conversion barrier

    Science.gov (United States)

    Gunde, R.; Ha, T.-K.; Günthard, H. H.

    1990-08-01

    In this paper results of consistent force field modeling (CFF) of the potential function to conversion of the gauche (g) to the trans (t) conformer of 1,2-difluoroethane (DFE) isolated in an argon matrix will be reported. Starting point are locally stable configurations gDFE:Ar 364 (defect GH1) and tDFE:Ar 364 (TH1) obtained in previous work from CFF modeling of a cube shaped Ar 364 fragment containing one DFE molecule in its center. Using the dihedral angle of DFE as an independent parameter the minimum energy path of the conversion process gDFE:Ar 364→tDFE:Ar 364 will be determined by CFF energy minimization. Determination of the minimum energy path is found to require large numbers of energy minimization steps and to lead to a rather complicated motion of the molecule with respect to the crystal fragment. Surprisingly the molecule-matrix interactions lead to a reduction of the g-t barrier by ≈500 cal/mol and to a stabilization of the trans species by ≈500 cal/mol. This finding is a consequence of a delicate interplay of matrix-molecule and matrix-matrix interactions. Calculation of the electric polarization energy (induced dipole-first-order polarization approximation) is based on extended ab initio calculations of dipole and quadrupole moments and a bond polarizability estimate of the first-order polarizability of DFE as a function of the internal rotation angle, on Fourier expansion of multipole components and use of symmetry for reduction of the order of the linear system defining the (self-consistent) induced dipole moments of all Ar atoms. Electric polarization is found to alter the potential function of the conversion process in a profound way: the g-t barrier and the t-g energy difference are increased to ≈3000 cal/mol and to ≈1500 cal/mol respectively (≈2500 and ≈530 cal/mol respectively for free DFE). Further applications of the technique developed in this work to related problems of matrix isolated molecules, e.g., vibrational matrix

  19. Search for promising compositions for developing new multiphase casting alloys based on Al-Cu-Mg matrix using thermodynamic calculations and mathematic simulation

    Science.gov (United States)

    Zolotorevskii, V. S.; Pozdnyakov, A. V.; Churyumov, A. Yu.

    2012-11-01

    A calculation-experimental study is carried out to improve the concept of searching for new alloying systems in order to develop new casting alloys using mathematical simulation methods in combination with thermodynamic calculations. The results show the high effectiveness of the applied methods. The real possibility of selecting the promising compositions with the required set of casting and mechanical properties is exemplified by alloys with thermally hardened Al-Cu and Al-Cu-Mg matrices, as well as poorly soluble additives that form eutectic components using mainly the calculation study methods and the minimum number of experiments.

  20. Matrix completion by deep matrix factorization.

    Science.gov (United States)

    Fan, Jicong; Cheng, Jieyu

    2018-02-01

    Conventional methods of matrix completion are linear methods that are not effective in handling data of nonlinear structures. Recently a few researchers attempted to incorporate nonlinear techniques into matrix completion but there still exists considerable limitations. In this paper, a novel method called deep matrix factorization (DMF) is proposed for nonlinear matrix completion. Different from conventional matrix completion methods that are based on linear latent variable models, DMF is on the basis of a nonlinear latent variable model. DMF is formulated as a deep-structure neural network, in which the inputs are the low-dimensional unknown latent variables and the outputs are the partially observed variables. In DMF, the inputs and the parameters of the multilayer neural network are simultaneously optimized to minimize the reconstruction errors for the observed entries. Then the missing entries can be readily recovered by propagating the latent variables to the output layer. DMF is compared with state-of-the-art methods of linear and nonlinear matrix completion in the tasks of toy matrix completion, image inpainting and collaborative filtering. The experimental results verify that DMF is able to provide higher matrix completion accuracy than existing methods do and DMF is applicable to large matrices. Copyright © 2017 Elsevier Ltd. All rights reserved.

  1. Multiphonon states in even-even spherical nuclei. Pt. 2. Calculation of the matrix elements of one and two body operators

    International Nuclear Information System (INIS)

    Piepenbring, R.; Protasov, K.V.; Silvestre-Brac, B.

    1995-01-01

    Matrix elements of one and two body operators, which appear in a general hamiltonian and in electromagnetic transitions are derived in a subspace spanned by multiphonon states. The method is illustrated for a single j-shell, where phonons built with one type of particles are introduced. The eigenvalues obtained within the space spanned by the phonons of lowest angular momentum are compared to those of the full space. In such a method, the Pauli principle is fully and properly taken into account. ((orig.))

  2. The nuclear reaction matrix

    International Nuclear Information System (INIS)

    Krenciglowa, E.M.; Kung, C.L.; Kuo, T.T.S.; Osnes, E.; and Department of Physics, State University of New York at Stony Brook, Stony Brook, New York 11794)

    1976-01-01

    Different definitions of the reaction matrix G appropriate to the calculation of nuclear structure are reviewed and discussed. Qualitative physical arguments are presented in support of a two-step calculation of the G-matrix for finite nuclei. In the first step the high-energy excitations are included using orthogonalized plane-wave intermediate states, and in the second step the low-energy excitations are added in, using harmonic oscillator intermediate states. Accurate calculations of G-matrix elements for nuclear structure calculations in the Aapprox. =18 region are performed following this procedure and treating the Pauli exclusion operator Q 2 /sub p/ by the method of Tsai and Kuo. The treatment of Q 2 /sub p/, the effect of the intermediate-state spectrum and the energy dependence of the reaction matrix are investigated in detail. The present matrix elements are compared with various matrix elements given in the literature. In particular, close agreement is obtained with the matrix elements calculated by Kuo and Brown using approximate methods

  3. Investigation of the structural anisotropy in a self-assembling glycinate layer on Cu(100) by scanning tunneling microscopy and density functional theory calculations

    Science.gov (United States)

    Kuzmin, Mikhail; Lahtonen, Kimmo; Vuori, Leena; Sánchez-de-Armas, Rocío; Hirsimäki, Mika; Valden, Mika

    2017-07-01

    Self-assembling organic molecule-metal interfaces exhibiting free-electron like (FEL) states offers an attractive bottom-up approach to fabricating materials for molecular electronics. Accomplishing this, however, requires detailed understanding of the fundamental driving mechanisms behind the self-assembly process. For instance, it is still unresolved as to why the adsorption of glycine ([NH2(CH2)COOH]) on isotropic Cu(100) single crystal surface leads, via deprotonation and self-assembly, to a glycinate ([NH2(CH2)COO-]) layer that exhibits anisotropic FEL behavior. Here, we report on bias-dependent scanning tunneling microscopy (STM) experiments and density functional theory (DFT) calculations for glycine adsorption on Cu(100) single crystal surface. We find that after physical vapor deposition (PVD) of glycine on Cu(100), glycinate self-assembles into an overlayer exhibiting c(2 × 4) and p(2 × 4) symmetries with non-identical adsorption sites. Our findings underscore the intricacy of electrical conductivity in nanomolecular organic overlayers and the critical role the structural anisotropy at molecule-metal interface plays in the fabrication of materials for molecular electronics.

  4. A comparison of boundary-layer heights inferred from wind-profiler backscatter profiles with diagnostic calculations using regional model forecasts

    Energy Technology Data Exchange (ETDEWEB)

    Baltink, H.K.; Holtslag, A.A.M. [Royal Netherlands Meteorological Inst., KNMI, De Bilt (Netherlands)

    1997-10-01

    From October 1994 through January 1997 the Tropospheric Energy Budget Experiment (TEBEX) was executed by KNMI. The main objectives are to study boundary layer processes and cloud variability on the sub-grid scale of present Global Climate Models and to improve the related sub-grid parametrizations. A suite of instruments was deployed to measure a large number of variables. Measurements to characterize ABL processes were focussed around the 200 m high meteorological observation tower of the KNMI in Cabauw. In the framework of TEBEX a 1290 MHz wind-profiler/RASS was installed in July 1994 at 300 m from tower. Data collected during TEBEX are used to assess the performance of a Regional Atmospheric Climate Model (RACMO). This climate model runs also in a operational forecast mode once a day. The diagnostic ABL-height (h{sub model}) is calculated from the RACMO forecast output. A modified Richardson`s number method extended with an excess parcel temperature is applied for all stability conditions. We present the preliminary results of a comparison of h{sub model} from forecasts with measured h{sub TS} derived from profiler and sodar data for July 1995. (au)

  5. Monte Carlo calculation of dosimetric parameters of a {sup 125}I brachytherapy seed encapsulation with biocompatible polymer and a ceramic matrix as radiographic marker

    Energy Technology Data Exchange (ETDEWEB)

    Reis, Lucas P.; Santos, Adriano M.; Grynberg, Suely E., E-mail: lpr@cdtn.b [Centro de Desenvolvimento da Tecnologia Nuclear (CDTN/CNEN-MG), Belo Horizonte, MG (Brazil). Lab. de Dosimetria e Simulacao Computacional; Facure, Alessandro, E-mail: facure@cnen.gov.b [Comissao Nacional de Energia Nuclear (CNEN), Rio de Janeiro, RJ (Brazil)

    2011-07-01

    For prostate cancer treatments, there is an increasing interest in the permanent radioactive seeds implant technique. Currently, in Brazil, the seeds are imported at high prices, which prohibit their use in public hospitals. One of the seed models that have been developed at CDTN has a ceramic matrix as a radioisotope carrier and a radiographic marker; the seed is encapsulated with biocompatible polymer. In this work, Monte Carlo simulations were performed in order to assess the dose distributions generated by the prototype seed model. The obtained data was assessed as described in the TG-43U1 report by the AAPM. The dosimetric parameters dose rate constant, {Lambda}, radial dose function, g{sub L}(r), and anisotropy function, F(r,{theta}), were derived from simulations using the MCNP5 code. The function g(r) shows that the seed has a lower decrease in dose rate on its transverse axis when compared to the 6711 model (one of the most used seeds in permanent prostate implants). F(r,{theta}) shows that CDTN's seed anisotropy curves are smoother than the 6711 model curves for {theta}{<=}20 deg and 0.25{<=}r{<=}1 cm. As well, the {Lambda} value is 15% lower than the {Lambda} value of 6711. The results show that CDTN's seed model can deposit a more isotropic dose. Because of the model's characteristics, the seeds can be impregnated with iodine of lower specific activity which would help reducing costs. (author)

  6. Calculated optical absorption of different perovskite phases

    DEFF Research Database (Denmark)

    Castelli, Ivano Eligio; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel

    2015-01-01

    We present calculations of the optical properties of a set of around 80 oxides, oxynitrides, and organometal halide cubic and layered perovskites (Ruddlesden-Popper and Dion-Jacobson phases) with a bandgap in the visible part of the solar spectrum. The calculations show that for different classes...... of perovskites the solar light absorption efficiency varies greatly depending not only on bandgap size and character (direct/indirect) but also on the dipole matrix elements. The oxides exhibit generally a fairly weak absorption efficiency due to indirect bandgaps while the most efficient absorbers are found...... in the classes of oxynitride and organometal halide perovskites with strong direct transitions....

  7. Matrix theory

    CERN Document Server

    Franklin, Joel N

    2003-01-01

    Mathematically rigorous introduction covers vector and matrix norms, the condition-number of a matrix, positive and irreducible matrices, much more. Only elementary algebra and calculus required. Includes problem-solving exercises. 1968 edition.

  8. On the Validity of the “Thin” and “Thick” Double-Layer Assumptions When Calculating Streaming Currents in Porous Media

    Directory of Open Access Journals (Sweden)

    Matthew D. Jackson

    2012-01-01

    Full Text Available We find that the thin double layer assumption, in which the thickness of the electrical diffuse layer is assumed small compared to the radius of curvature of a pore or throat, is valid in a capillary tubes model so long as the capillary radius is >200 times the double layer thickness, while the thick double layer assumption, in which the diffuse layer is assumed to extend across the entire pore or throat, is valid so long as the capillary radius is >6 times smaller than the double layer thickness. At low surface charge density (0.5 M the validity criteria are less stringent. Our results suggest that the thin double layer assumption is valid in sandstones at low specific surface charge (<10 mC⋅m−2, but may not be valid in sandstones of moderate- to small pore-throat size at higher surface charge if the brine concentration is low (<0.001 M. The thick double layer assumption is likely to be valid in mudstones at low brine concentration (<0.1 M and surface charge (<10 mC⋅m−2, but at higher surface charge, it is likely to be valid only at low brine concentration (<0.003 M. Consequently, neither assumption may be valid in mudstones saturated with natural brines.

  9. A review of the electrodeposition of metal matrix composite coatings by inclusion of particles in a metal layer: an established and diversifying technology

    OpenAIRE

    Walsh, F.C.; Ponce de Leon, Carlos

    2014-01-01

    Following a brief overview of their history, which dates back to the 1920s with marked developments during the 1960s and 1970s, the principles of composite coatings, achieved by including particles dispersed in a bath into a growing electrodeposited metal layer, are considered. The principles and role of electroplating compared to other techniques for realising such coatings, are considered. A good quality particle dispersion (often aided by a suitable type and concentration of surfactants) a...

  10. Fuzzy vulnerability matrix

    International Nuclear Information System (INIS)

    Baron, Jorge H.; Rivera, S.S.

    2000-01-01

    The so-called vulnerability matrix is used in the evaluation part of the probabilistic safety assessment for a nuclear power plant, during the containment event trees calculations. This matrix is established from what is knows as Numerical Categories for Engineering Judgement. This matrix is usually established with numerical values obtained with traditional arithmetic using the set theory. The representation of this matrix with fuzzy numbers is much more adequate, due to the fact that the Numerical Categories for Engineering Judgement are better represented with linguistic variables, such as 'highly probable', 'probable', 'impossible', etc. In the present paper a methodology to obtain a Fuzzy Vulnerability Matrix is presented, starting from the recommendations on the Numerical Categories for Engineering Judgement. (author)

  11. Enhancement of Compatibility between Ultrahigh-Molecular-Weight Polyethylene Particles and Butadiene.Nitrile Rubber Matrix with Nanoscale Ceramic Particles and Characterization of Evolving Layer

    International Nuclear Information System (INIS)

    Shadrinov, Nikolay V.; Sokolova, Marina D.; Cho, Jinho; Okhlopkova, A. A.; Lee, Jungkeun; Jeong, Daeyong

    2013-01-01

    This article examines the modification of surface properties of ultrahigh-molecular-weight polyethylene (UHMWPE) with nanoscale ceramic particles to fabricate an improved composite with butadiene.nitrile rubber (BNR). Adhesion force data showed that ceramic zeolite particles on the surface of UHMWPE modulated the surface state of the polymer and increased its compatibility with BNR. Atomic force microscopy phase images showed that UHMWPE made up the microphase around the zeolite particles and formed the evolving layer with a complex interface. The complex interface resulted in improvements in the mechanical properties of the composite, especially its low-temperature resistance coefficients, thereby improving its performance in low-temperature applications

  12. Matrix method for two-dimensional waveguide mode solution

    Science.gov (United States)

    Sun, Baoguang; Cai, Congzhong; Venkatesh, Balajee Seshasayee

    2018-05-01

    In this paper, we show that the transfer matrix theory of multilayer optics can be used to solve the modes of any two-dimensional (2D) waveguide for their effective indices and field distributions. A 2D waveguide, even composed of numerous layers, is essentially a multilayer stack and the transmission through the stack can be analysed using the transfer matrix theory. The result is a transfer matrix with four complex value elements, namely A, B, C and D. The effective index of a guided mode satisfies two conditions: (1) evanescent waves exist simultaneously in the first (cladding) layer and last (substrate) layer, and (2) the complex element D vanishes. For a given mode, the field distribution in the waveguide is the result of a 'folded' plane wave. In each layer, there is only propagation and absorption; at each boundary, only reflection and refraction occur, which can be calculated according to the Fresnel equations. As examples, we show that this method can be used to solve modes supported by the multilayer step-index dielectric waveguide, slot waveguide, gradient-index waveguide and various plasmonic waveguides. The results indicate the transfer matrix method is effective for 2D waveguide mode solution in general.

  13. Films of brookite TiO2 nanorods/nanoparticles deposited by matrix-assisted pulsed laser evaporation as NO2 gas-sensing layers

    Science.gov (United States)

    Caricato, A. P.; Buonsanti, R.; Catalano, M.; Cesaria, M.; Cozzoli, P. D.; Luches, A.; Manera, M. G.; Martino, M.; Taurino, A.; Rella, R.

    2011-09-01

    Titanium dioxide (TiO2) nanorods in the brookite phase, with average dimensions of 3-4 nm × 20-50 nm, were synthesized by a wet-chemical aminolysis route and used as precursors for thin films that were deposited by the matrix-assisted pulsed laser evaporation (MAPLE) technique. A nanorod solution in toluene (0.016 wt% TiO2) was frozen at the liquid-nitrogen temperature and irradiated with a KrF excimer laser at a fluence of 350 mJ/cm2 and repetition rate of 10 Hz. Single-crystal Si wafers, silica slides, carbon-coated Cu grids and alumina interdigitated slabs were used as substrates to allow performing different characterizations. Films fabricated with 6000 laser pulses had an average thickness of ˜150 nm, and a complete coverage of the selected substrate as achieved. High-resolution scanning and transmission electron microscopy investigations evidenced the formation of quite rough films incorporating individually distinguishable TiO2 nanorods and crystalline spherical nanoparticles with an average diameter of ˜13 nm. Spectrophotometric analysis showed high transparency through the UV-Vis spectral range. Promising resistive sensing responses to 1 ppm of NO2 mixed in dry air were obtained.

  14. Films of brookite TiO{sub 2} nanorods/nanoparticles deposited by matrix-assisted pulsed laser evaporation as NO{sub 2} gas-sensing layers

    Energy Technology Data Exchange (ETDEWEB)

    Caricato, A.P.; Cesaria, M.; Luches, A.; Martino, M. [University of Salento, Department of Physics, Lecce (Italy); Buonsanti, R. [Istituto di Nanoscienze del CNR, National Nanotechnology Laboratory (NNL), Lecce (Italy); Catalano, M.; Manera, M.G.; Taurino, A.; Rella, R. [IMM-CNR, Institute for Microelectronics and Microsystems, Lecce (Italy); Cozzoli, P.D. [Istituto di Nanoscienze del CNR, National Nanotechnology Laboratory (NNL), Lecce (Italy); University of Salento, Department of Innovation Engineering, Lecce (Italy)

    2011-09-15

    Titanium dioxide (TiO{sub 2}) nanorods in the brookite phase, with average dimensions of 3-4 nm x 20-50 nm, were synthesized by a wet-chemical aminolysis route and used as precursors for thin films that were deposited by the matrix-assisted pulsed laser evaporation (MAPLE) technique. A nanorod solution in toluene (0.016 wt% TiO{sub 2}) was frozen at the liquid-nitrogen temperature and irradiated with a KrF excimer laser at a fluence of 350 mJ/cm{sup 2} and repetition rate of 10 Hz. Single-crystal Si wafers, silica slides, carbon-coated Cu grids and alumina interdigitated slabs were used as substrates to allow performing different characterizations. Films fabricated with 6000 laser pulses had an average thickness of {proportional_to}150 nm, and a complete coverage of the selected substrate as achieved. High-resolution scanning and transmission electron microscopy investigations evidenced the formation of quite rough films incorporating individually distinguishable TiO{sub 2} nanorods and crystalline spherical nanoparticles with an average diameter of {proportional_to}13 nm. Spectrophotometric analysis showed high transparency through the UV-Vis spectral range. Promising resistive sensing responses to 1 ppm of NO{sub 2} mixed in dry air were obtained. (orig.)

  15. Development and evaluation of thin-layer chromatography-digital image-based analysis for the quantitation of the botanical pesticide azadirachtin in agricultural matrixes and commercial formulations: comparison with ELISA.

    Science.gov (United States)

    Tanuja, Penmatsa; Venugopal, Namburi; Sashidhar, Rao Beedu

    2007-01-01

    A simple thin-layer chromatography-digital image-based analytical method has been developed for the quantitation of the botanical pesticide, azadirachtin. The method was validated by analyzing azadirachtin in the spiked food matrixes and processed commercial pesticide formulations, using acidified vanillin reagent as a postchromatographic derivatizing agent. The separated azadirachtin was clearly identified as a green spot. The Rf value was found to be 0.55, which was similar to that of a reference standard. A standard calibration plot was established using a reference standard, based on the linear regression analysis [r2 = 0.996; y = 371.43 + (634.82)x]. The sensitivity of the method was found to be 0.875 microg azadirachtin. Spiking studies conducted at the 1 ppm (microg/g) level in various agricultural matrixes, such as brinjal, tomato, coffee, and cotton seeds, revealed the recoveries of azadirachtin in the range of 67-92%. Azadirachtin content of commercial neem formulations analyzed by the method was in the range of 190-1825 ppm (microg/mL). Further, the present method was compared with an immunoanalytical method enzyme-linked immonosorbent assay developed earlier in our laboratory. Statistical comparison of the 2 methods, using Fischer's F-test, indicated no significant difference in variance, suggesting that both methods are comparable.

  16. Multiple Interfacial Fe3O4@BaTiO3/P(VDF-HFP) Core-Shell-Matrix Films with Internal Barrier Layer Capacitor (IBLC) Effects and High Energy Storage Density.

    Science.gov (United States)

    Zhou, Ling; Fu, Qiuyun; Xue, Fei; Tang, Xiahui; Zhou, Dongxiang; Tian, Yahui; Wang, Geng; Wang, Chaohong; Gou, Haibo; Xu, Lei

    2017-11-22

    Flexible nanocomposites composed of high dielectric constant fillers and polymer matrix have shown great potential for electrostatic capacitors and energy storage applications. To obtain the composited material with high dielectric constant and high breakdown strength, multi-interfacial composited particles, which composed of conductive cores and insulating shells and possessed the internal barrier layer capacitor (IBLC) effect, were adopted as fillers. Thus, Fe 3 O 4 @BaTiO 3 core-shell particles were prepared and loaded into the poly(vinylidene fluoride-co-hexafluoropropylene) (P(VDF-HFP)) polymer matrix. As the mass fraction of core-shell fillers increased from 2.5 wt % to 30 wt %, the dielectric constant of the films increased, while the loss tangent remained at a low level (capacitor model was also adopted to interpret the efficiency of IBLC effects on the suppressed loss tangent and the superior breakdown strength. This work explored an effective approach to prepare dielectric nanocomposites for energy storage applications experimentally and theoretically.

  17. Structural Arrangement of 4-[4-(Dimethylamino)phenylazo]pyridine Push-Pull Molecules in Acidic Layered Hosts Solved by Experimental and Calculation Methods.

    Czech Academy of Sciences Publication Activity Database

    Melánová, Klára; Kovář, P.; Gamba, M.; Pospíšil, M.; Beneš, L.; Zima, Vítězslav; Svoboda, Jan; Miklík, D.; Bureš, F.; Knotek, P.

    2017-01-01

    Roč. 2017, č. 1 (2017), s. 115-123 ISSN 1434-1948 R&D Projects: GA ČR(CZ) GA14-13368S Institutional support: RVO:61389013 Keywords : layered compounds * intercalates * molecular modeling Subject RIV: CA - Inorganic Chemistry OBOR OECD: Inorganic and nuclear chemistry Impact factor: 2.444, year: 2016

  18. The calculation of rare-earth levels in layered cobaltates R.sub.x/3./sub.CoO.sub.2./sub. (x≤1)

    Czech Academy of Sciences Publication Activity Database

    Novák, Pavel; Knížek, Karel; Jirák, Zdeněk; Buršík, Josef

    2015-01-01

    Roč. 381, May (2015), s. 145-150 ISSN 0304-8853 R&D Projects: GA ČR GA13-03708S Institutional support: RVO:68378271 ; RVO:61388980 Keywords : rare- earth electronic levels * crystal field splitting * layered cobaltates Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.357, year: 2015

  19. Phenomenology of the CKM matrix

    International Nuclear Information System (INIS)

    Nir, Y.

    1989-01-01

    The way in which an exact determination of the CKM matrix elements tests the standard Model is demonstrated by a two-generation example. The determination of matrix elements from meson semileptonic decays is explained, with an emphasis on the respective reliability of quark level and meson level calculations. The assumptions involved in the use of loop processes are described. Finally, the state of the art of the knowledge of the CKM matrix is presented. 19 refs., 2 figs

  20. Multi-layers castings

    Directory of Open Access Journals (Sweden)

    J. Szajnar

    2010-01-01

    Full Text Available In paper is presented the possibility of making of multi-layers cast steel castings in result of connection of casting and welding coating technologies. First layer was composite surface layer on the basis of Fe-Cr-C alloy, which was put directly in founding process of cast carbon steel 200–450 with use of preparation of mould cavity method. Second layer were padding welds, which were put with use of TIG – Tungsten Inert Gas surfacing by welding technology with filler on Ni matrix, Ni and Co matrix with wolfram carbides WC and on the basis on Fe-Cr-C alloy, which has the same chemical composition with alloy, which was used for making of composite surface layer. Usability for industrial applications of surface layers of castings were estimated by criterion of hardness and abrasive wear resistance of type metal-mineral.

  1. Calculated and experimental electron energy-loss spectra of La2O3, La(OH)3, and LaOF nanophases in high permittivity lanthanum-based oxide layers

    Science.gov (United States)

    Calmels, L.; Coulon, P. E.; Schamm-Chardon, S.

    2011-06-01

    Using first principles methods, the O K energy-loss near-edge structure of cubic and hexagonal La2O3, La(OH)3, and LaOF phases have been calculated. These calculations support the identification of nanocrystalline phases evidenced experimentally by electron energy-loss spectroscopy (EELS) performed in a transmission electron microscope. The nanocrystals have been observed in atomic layer deposited La2O3 thin films developed for advanced metal-oxide-semiconductor field effect transistor applications. The presence of the nanophases can be explained by the hygroscopicity and the particular reactivity with fluorine of La2O3. These calculations provide a set of EELS fingerprints which will be useful for local phase identification in La2O3-based materials.

  2. MATHEMATICAL MODEL FOR CALCULATION OF MINIMUM PRESSURE PERTAINING TO DESTRUCTION OF SURFACE CORROSION LAYER DUE TO IMPACT OF WORKING LIQUID REVERSIVE STREAM

    Directory of Open Access Journals (Sweden)

    I. V. Kachanov

    2014-01-01

    Full Text Available Due to balance of external and internal force capacities a variation quasistatic problem has been solved in the paper. The problem allows to determine optimum values of α and β angles in the accepted field of sliding lines when destruction pressure takes on a minimum value pmin. It has been ascertained that the minimum pressure pmin which is necessary for destruction of a corrosion layer is registered at stream compression coefficient λ = 0,063 and the pressure is equal to 8-17 MPa for the investigated speed range v = 80-140 m/s.

  3. Analytic matrix elements with shifted correlated Gaussians

    DEFF Research Database (Denmark)

    Fedorov, D. V.

    2017-01-01

    Matrix elements between shifted correlated Gaussians of various potentials with several form-factors are calculated analytically. Analytic matrix elements are of importance for the correlated Gaussian method in quantum few-body physics.......Matrix elements between shifted correlated Gaussians of various potentials with several form-factors are calculated analytically. Analytic matrix elements are of importance for the correlated Gaussian method in quantum few-body physics....

  4. Calculation of radiation dose rate above water layer of Interim Spent Fuel Storage Jaslovske Bohunice by the point Kernels (VISIPLAN) and Monte Carlo (MCNP4C) methods

    International Nuclear Information System (INIS)

    Slavik, O.; Kucharova, D.; Listjak, M.; Fueloep, M.

    2008-01-01

    The aim of this paper is to evaluate maximal dose rate (DR) of gamma radiation above different configurations of reservoirs with spent nuclear fuel with cooling period 1.8 year and to compare by buildup factor method (Visiplan) and Monte Carlo simulations and to appreciate influence of scattered photons in the case of calculation of fully filled fuel transfer storage (FTS). On the ground of performed accounts it was shown, that relative contributions of photons from adjacent reservoirs are in the case buildup factor method (Visiplan) similar to Monte Carlo simulations. It means, that Visiplan can be used also for valuation of contributions of of dose rates from neighbouring reservoirs. It was shown, that calculations of DR by Visiplan are conservatively overestimated for this source of radiation and thickness of shielding approximately 2.6 - 3 times. Also following these calculations resulted, that by storage of reservoirs with cooling period 1.8 years in FTS is not needed any additional protection measures for workers against primal safety report. Calculated DR also above fully filled FTS by these reservoirs in Jaslovske Bohunice is very low on the level 0.03 μSv/h. (authors)

  5. Calculation of radiation dose rate above water layer of Interim Spent Fuel Storage Jaslovske Bohunice by the point Kernels (VISIPLAN) and Monte Carlo (MCNP4C) methods

    International Nuclear Information System (INIS)

    Slavik, O.; Kucharova, D.; Listjak, M.; Fueloep, M.

    2009-01-01

    The aim of this paper is to evaluate maximal dose rate (DR) of gamma radiation above different configurations of reservoirs with spent nuclear fuel with cooling period 1.8 year and to compare by buildup factor method (Visiplan) and Monte Carlo simulations and to appreciate influence of scattered photons in the case of calculation of fully filled fuel transfer storage (FTS). On the ground of performed accounts it was shown, that relative contributions of photons from adjacent reservoirs are in the case buildup factor method (Visiplan) similar to Monte Carlo simulations. It means, that Visiplan can be used also for valuation of contributions of of dose rates from neighbouring reservoirs. It was shown, that calculations of DR by Visiplan are conservatively overestimated for this source of radiation and thickness of shielding approximately 2.6 - 3 times. Also following these calculations resulted, that by storage of reservoirs with cooling period 1.8 years in FTS is not needed any additional protection measures for workers against primal safety report. Calculated DR also above fully filled FTS by these reservoirs in Jaslovske Bohunice is very low on the level 0.03 μSv/h. (authors)

  6. Calculation of skin-friction coefficients for low Reynolds number turbulent boundary layer flows. M.S. Thesis - California Univ. at Davis

    Science.gov (United States)

    Barr, P. K.

    1980-01-01

    An analysis is presented of the reliability of various generally accepted empirical expressions for the prediction of the skin-friction coefficient C/sub f/ of turbulent boundary layers at low Reynolds numbers in zero-pressure-gradient flows on a smooth flat plate. The skin-friction coefficients predicted from these expressions were compared to the skin-friction coefficients of experimental profiles that were determined from a graphical method formulated from the law of the wall. These expressions are found to predict values that are consistently different than those obtained from the graphical method over the range 600 Re/sub theta 2000. A curve-fitted empirical relationship was developed from the present data and yields a better estimated value of C/sub f/ in this range. The data, covering the range 200 Re/sub theta 7000, provide insight into the nature of transitional flows. They show that fully developed turbulent boundary layers occur at Reynolds numbers Re/sub theta/ down to 425. Below this level there appears to be a well-ordered evolutionary process from the laminar to the turbulent profiles. These profiles clearly display the development of the turbulent core region and the shrinking of the laminar sublayer with increasing values of Re/sub theta/.

  7. q-Virasoro constraints in matrix models

    Energy Technology Data Exchange (ETDEWEB)

    Nedelin, Anton [Dipartimento di Fisica, Università di Milano-Bicocca and INFN, sezione di Milano-Bicocca, Piazza della Scienza 3, I-20126 Milano (Italy); Department of Physics and Astronomy, Uppsala university,Box 516, SE-75120 Uppsala (Sweden); Zabzine, Maxim [Department of Physics and Astronomy, Uppsala university,Box 516, SE-75120 Uppsala (Sweden)

    2017-03-20

    The Virasoro constraints play the important role in the study of matrix models and in understanding of the relation between matrix models and CFTs. Recently the localization calculations in supersymmetric gauge theories produced new families of matrix models and we have very limited knowledge about these matrix models. We concentrate on elliptic generalization of hermitian matrix model which corresponds to calculation of partition function on S{sup 3}×S{sup 1} for vector multiplet. We derive the q-Virasoro constraints for this matrix model. We also observe some interesting algebraic properties of the q-Virasoro algebra.

  8. Complex matrix model duality

    International Nuclear Information System (INIS)

    Brown, T.W.

    2010-11-01

    The same complex matrix model calculates both tachyon scattering for the c=1 non-critical string at the self-dual radius and certain correlation functions of half-BPS operators in N=4 super- Yang-Mills. It is dual to another complex matrix model where the couplings of the first model are encoded in the Kontsevich-like variables of the second. The duality between the theories is mirrored by the duality of their Feynman diagrams. Analogously to the Hermitian Kontsevich- Penner model, the correlation functions of the second model can be written as sums over discrete points in subspaces of the moduli space of punctured Riemann surfaces. (orig.)

  9. Complex matrix model duality

    Energy Technology Data Exchange (ETDEWEB)

    Brown, T.W.

    2010-11-15

    The same complex matrix model calculates both tachyon scattering for the c=1 non-critical string at the self-dual radius and certain correlation functions of half-BPS operators in N=4 super- Yang-Mills. It is dual to another complex matrix model where the couplings of the first model are encoded in the Kontsevich-like variables of the second. The duality between the theories is mirrored by the duality of their Feynman diagrams. Analogously to the Hermitian Kontsevich- Penner model, the correlation functions of the second model can be written as sums over discrete points in subspaces of the moduli space of punctured Riemann surfaces. (orig.)

  10. Matrix thermalization

    International Nuclear Information System (INIS)

    Craps, Ben; Evnin, Oleg; Nguyen, Kévin

    2017-01-01

    Matrix quantum mechanics offers an attractive environment for discussing gravitational holography, in which both sides of the holographic duality are well-defined. Similarly to higher-dimensional implementations of holography, collapsing shell solutions in the gravitational bulk correspond in this setting to thermalization processes in the dual quantum mechanical theory. We construct an explicit, fully nonlinear supergravity solution describing a generic collapsing dilaton shell, specify the holographic renormalization prescriptions necessary for computing the relevant boundary observables, and apply them to evaluating thermalizing two-point correlation functions in the dual matrix theory.

  11. Matrix thermalization

    Science.gov (United States)

    Craps, Ben; Evnin, Oleg; Nguyen, Kévin

    2017-02-01

    Matrix quantum mechanics offers an attractive environment for discussing gravitational holography, in which both sides of the holographic duality are well-defined. Similarly to higher-dimensional implementations of holography, collapsing shell solutions in the gravitational bulk correspond in this setting to thermalization processes in the dual quantum mechanical theory. We construct an explicit, fully nonlinear supergravity solution describing a generic collapsing dilaton shell, specify the holographic renormalization prescriptions necessary for computing the relevant boundary observables, and apply them to evaluating thermalizing two-point correlation functions in the dual matrix theory.

  12. Matrix thermalization

    Energy Technology Data Exchange (ETDEWEB)

    Craps, Ben [Theoretische Natuurkunde, Vrije Universiteit Brussel (VUB), and International Solvay Institutes, Pleinlaan 2, B-1050 Brussels (Belgium); Evnin, Oleg [Department of Physics, Faculty of Science, Chulalongkorn University, Thanon Phayathai, Pathumwan, Bangkok 10330 (Thailand); Theoretische Natuurkunde, Vrije Universiteit Brussel (VUB), and International Solvay Institutes, Pleinlaan 2, B-1050 Brussels (Belgium); Nguyen, Kévin [Theoretische Natuurkunde, Vrije Universiteit Brussel (VUB), and International Solvay Institutes, Pleinlaan 2, B-1050 Brussels (Belgium)

    2017-02-08

    Matrix quantum mechanics offers an attractive environment for discussing gravitational holography, in which both sides of the holographic duality are well-defined. Similarly to higher-dimensional implementations of holography, collapsing shell solutions in the gravitational bulk correspond in this setting to thermalization processes in the dual quantum mechanical theory. We construct an explicit, fully nonlinear supergravity solution describing a generic collapsing dilaton shell, specify the holographic renormalization prescriptions necessary for computing the relevant boundary observables, and apply them to evaluating thermalizing two-point correlation functions in the dual matrix theory.

  13. A comparison of mid-plane scrape-off-layer measurements with model predictions in MAST and the calculation of cross-field transport coefficients

    International Nuclear Information System (INIS)

    Kirk, A; Counsell, G F; Fundamenski, W; Ahn, J-W; Taylor, D; Walsh, M J; Yang, Y

    2004-01-01

    The outboard mid-plane values of electron density (n e ) and temperature (T e ) in the scrape-off-layer (SOL) of MAST are derived from target Langmuir probe measurements using OSM2-EIRENE and also using a simple two-point model. The values are compared with mid-plane measurements of n e and T e from a reciprocating probe and a Thomson scattering system for Ohmic, L- and H-modes single-null divertor (SND) discharges. The cross-field heat (χ perpendicular ) diffusion coefficient at the low field side of SND discharges is derived both using the OSM2-EIRENE model and a two-point model coupled with a simple theory. The results are found to be similar within the errors. Typically χ perpendicular values are found to lie in the range 0.5-2.0 m 2 s -1 for L-mode and 0.1-0.5 m 2 s -1 for H-mode. A comparison is made of the transport coefficients derived at the low and high field sides for a set of connected double-null discharges. These results are used to make preliminary observations of the effect of magnetic fields on SOL transport in MAST

  14. HIGH-RESOLUTION CALCULATION OF THE SOLAR GLOBAL CONVECTION WITH THE REDUCED SPEED OF SOUND TECHNIQUE. II. NEAR SURFACE SHEAR LAYER WITH THE ROTATION

    Energy Technology Data Exchange (ETDEWEB)

    Hotta, H.; Rempel, M. [High Altitude Observatory, National Center for Atmospheric Research, Boulder, CO (United States); Yokoyama, T., E-mail: hotta@ucar.edu [Department of Earth and Planetary Science, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan)

    2015-01-01

    We present a high-resolution, highly stratified numerical simulation of rotating thermal convection in a spherical shell. Our aim is to study in detail the processes that can maintain a near surface shear layer (NSSL) as inferred from helioseismology. Using the reduced speed of sound technique, we can extend our global convection simulation to 0.99 R {sub ☉} and include, near the top of our domain, small-scale convection with short timescales that is only weakly influenced by rotation. We find the formation of an NSSL preferentially in high latitudes in the depth range of r = 0.95-0.975 R {sub ☉}. The maintenance mechanisms are summarized as follows. Convection under the weak influence of rotation leads to Reynolds stresses that transport angular momentum radially inward in all latitudes. This leads to the formation of a strong poleward-directed meridional flow and an NSSL, which is balanced in the meridional plane by forces resulting from the 〈v{sub r}{sup ′}v{sub θ}{sup ′}〉 correlation of turbulent velocities. The origin of the required correlations depends to some degree on latitude. In high latitudes, a positive correlation 〈v{sub r}{sup ′}v{sub θ}{sup ′}〉 is induced in the NSSL by the poleward meridional flow whose amplitude increases with the radius, while a negative correlation is generated by the Coriolis force in bulk of the convection zone. In low latitudes, a positive correlation 〈v{sub r}{sup ′}v{sub θ}{sup ′}〉 results from rotationally aligned convection cells ({sup b}anana cells{sup )}. The force caused by these Reynolds stresses is in balance with the Coriolis force in the NSSL.

  15. Optimization of matrix tablets controlled drug release using Elman dynamic neural networks and decision trees.

    Science.gov (United States)

    Petrović, Jelena; Ibrić, Svetlana; Betz, Gabriele; Đurić, Zorica

    2012-05-30

    The main objective of the study was to develop artificial intelligence methods for optimization of drug release from matrix tablets regardless of the matrix type. Static and dynamic artificial neural networks of the same topology were developed to model dissolution profiles of different matrix tablets types (hydrophilic/lipid) using formulation composition, compression force used for tableting and tablets porosity and tensile strength as input data. Potential application of decision trees in discovering knowledge from experimental data was also investigated. Polyethylene oxide polymer and glyceryl palmitostearate were used as matrix forming materials for hydrophilic and lipid matrix tablets, respectively whereas selected model drugs were diclofenac sodium and caffeine. Matrix tablets were prepared by direct compression method and tested for in vitro dissolution profiles. Optimization of static and dynamic neural networks used for modeling of drug release was performed using Monte Carlo simulations or genetic algorithms optimizer. Decision trees were constructed following discretization of data. Calculated difference (f(1)) and similarity (f(2)) factors for predicted and experimentally obtained dissolution profiles of test matrix tablets formulations indicate that Elman dynamic neural networks as well as decision trees are capable of accurate predictions of both hydrophilic and lipid matrix tablets dissolution profiles. Elman neural networks were compared to most frequently used static network, Multi-layered perceptron, and superiority of Elman networks have been demonstrated. Developed methods allow simple, yet very precise way of drug release predictions for both hydrophilic and lipid matrix tablets having controlled drug release. Copyright © 2012 Elsevier B.V. All rights reserved.

  16. Paths correlation matrix.

    Science.gov (United States)

    Qian, Weixian; Zhou, Xiaojun; Lu, Yingcheng; Xu, Jiang

    2015-09-15

    Both the Jones and Mueller matrices encounter difficulties when physically modeling mixed materials or rough surfaces due to the complexity of light-matter interactions. To address these issues, we derived a matrix called the paths correlation matrix (PCM), which is a probabilistic mixture of Jones matrices of every light propagation path. Because PCM is related to actual light propagation paths, it is well suited for physical modeling. Experiments were performed, and the reflection PCM of a mixture of polypropylene and graphite was measured. The PCM of the mixed sample was accurately decomposed into pure polypropylene's single reflection, pure graphite's single reflection, and depolarization caused by multiple reflections, which is consistent with the theoretical derivation. Reflection parameters of rough surface can be calculated from PCM decomposition, and the results fit well with the theoretical calculations provided by the Fresnel equations. These theoretical and experimental analyses verify that PCM is an efficient way to physically model light-matter interactions.

  17. Matrix inequalities

    CERN Document Server

    Zhan, Xingzhi

    2002-01-01

    The main purpose of this monograph is to report on recent developments in the field of matrix inequalities, with emphasis on useful techniques and ingenious ideas. Among other results this book contains the affirmative solutions of eight conjectures. Many theorems unify or sharpen previous inequalities. The author's aim is to streamline the ideas in the literature. The book can be read by research workers, graduate students and advanced undergraduates.

  18. EISPACK, Subroutines for Eigenvalues, Eigenvectors, Matrix Operations

    International Nuclear Information System (INIS)

    Garbow, Burton S.; Cline, A.K.; Meyering, J.

    1993-01-01

    : Driver subroutine for a nonsym. tridiag. matrix; SVD: Singular value decomposition of rectangular matrix; TINVIT: Find some vectors of sym. tridiag. matrix; TQLRAT: Find all values of sym. tridiag. matrix; TQL1: Find all values of sym. tridiag. matrix; TQL2: Find all values/vectors of sym. tridiag. matrix; TRBAK1: Back transform vectors of matrix formed by TRED1; TRBAK3: Back transform vectors of matrix formed by TRED3; TRED1: Reduce sym. matrix to sym. tridiag. matrix; TRED2: Reduce sym. matrix to sym. tridiag. matrix; TRED3: Reduce sym. packed matrix to sym. tridiag. matrix; TRIDIB: Find some values of sym. tridiag. matrix; TSTURM: Find some values/vectors of sym. tridiag. matrix. 2 - Method of solution: Almost all the algorithms used in EISPACK are based on similarity transformations. Similarity transformations based on orthogonal and unitary matrices are particularly attractive from a numerical point of view because they do not magnify any errors present in the input data or introduced during the computation. Most of the techniques employed are constructive realizations of variants of Schur's theorem, 'Any matrix can be triangularized by a unitary similarity transformation'. It is usually not possible to compute Schur's transformation with a finite number of rational arithmetic operations. Instead, the algorithms employ a potentially infinite sequence of similarity transformations in which the resultant matrix approaches an upper triangular matrix. The sequence is terminated when all of the sub-diagonal elements of the resulting matrix are less than the roundoff errors involved in the computation. The diagonal elements are then the desired approximations to the eigenvalues of the original matrix and the corresponding eigenvectors can be calculated. Special algorithms deal with symmetric matrices. QR, LR, QL, rational QR, bisection QZ, and inverse iteration methods are used

  19. The R-matrix theory

    International Nuclear Information System (INIS)

    Descouvemont, P; Baye, D

    2010-01-01

    The different facets of the R-matrix method are presented pedagogically in a general framework. Two variants have been developed over the years: (i) The 'calculable' R-matrix method is a calculational tool to derive scattering properties from the Schroedinger equation in a large variety of physical problems. It was developed rather independently in atomic and nuclear physics with too little mutual influence. (ii) The 'phenomenological' R-matrix method is a technique to parametrize various types of cross sections. It was mainly (or uniquely) used in nuclear physics. Both directions are explained by starting from the simple problem of scattering by a potential. They are illustrated by simple examples in nuclear and atomic physics. In addition to elastic scattering, the R-matrix formalism is applied to inelastic and radiative-capture reactions. We also present more recent and more ambitious applications of the theory in nuclear physics.

  20. Transport code calculations concerning the plasma parameters in the scrape-off layer of poloidal limiter and the possible advantage of high Z wall materials in the cool plasma blanket approach

    International Nuclear Information System (INIS)

    Nicolai, A.; Fuchs, G.

    1978-01-01

    The plasma parameters in the scrape-off layer (SoL) of a tokamak are calculated by introducing appropriate particles and energy loss terms into the six-regime version of Duechs code. These terms take secondary electron smission from the limiter surface and a potential sheath in front of it into account. In the SoL Bohn diffusion is assumed. Limiter materials with large secondary emission coefficients (SEC)(e.g. Mo) give lower potential steps (U = 90 V) than low SEC materials (e.g. Be) which cause (U = 250 V). The flux of the sputtered liner material and the resulting radiation losses can be decreased by neutral gas influx. When the same neutral gas influx and the same additional heating are used, it is found that radiation losses due to molybdenum are lower than those due to iron, although Mo is more toxic. (Auth.)

  1. Matrix analysis

    CERN Document Server

    Bhatia, Rajendra

    1997-01-01

    A good part of matrix theory is functional analytic in spirit. This statement can be turned around. There are many problems in operator theory, where most of the complexities and subtleties are present in the finite-dimensional case. My purpose in writing this book is to present a systematic treatment of methods that are useful in the study of such problems. This book is intended for use as a text for upper division and gradu­ ate courses. Courses based on parts of the material have been given by me at the Indian Statistical Institute and at the University of Toronto (in collaboration with Chandler Davis). The book should also be useful as a reference for research workers in linear algebra, operator theory, mathe­ matical physics and numerical analysis. A possible subtitle of this book could be Matrix Inequalities. A reader who works through the book should expect to become proficient in the art of deriving such inequalities. Other authors have compared this art to that of cutting diamonds. One first has to...

  2. Implementation of IMDCT Block of an MP3 Decoder through Optimization on the DCT Matrix

    Directory of Open Access Journals (Sweden)

    M. Galabov

    2004-12-01

    Full Text Available The paper describes an attempt to create an efficient dedicatedMP3-decoder, according to the MPEG-1 Layer III standard. A new methodof Inverse Modified Discrete Cosine Transform by optimization on theDiscrete Cosine Transform (DCT matrix is proposed and an assemblerprogram for Digital Signal Processor is developed. In addition, aprogram to calculate DCT using Lee's algorithm for any matrix of thesize 2M is created. The experimental results have proven that thedecoder is able to stream and decode MP3 in real time.

  3. Matrix analysis of electrical machinery

    CERN Document Server

    Hancock, N N

    2013-01-01

    Matrix Analysis of Electrical Machinery, Second Edition is a 14-chapter edition that covers the systematic analysis of electrical machinery performance. This edition discusses the principles of various mathematical operations and their application to electrical machinery performance calculations. The introductory chapters deal with the matrix representation of algebraic equations and their application to static electrical networks. The following chapters describe the fundamentals of different transformers and rotating machines and present torque analysis in terms of the currents based on the p

  4. First principles calculations of point defect diffusion in CdS buffer layers: Implications for Cu(In,Ga)(Se,S){sub 2} and Cu{sub 2}ZnSn(Se,S){sub 4}-based thin-film photovoltaics

    Energy Technology Data Exchange (ETDEWEB)

    Varley, J. B.; Lordi, V. [Lawrence Livermore National Laboratory, Livermore, California 94550 (United States); He, X.; Rockett, A. [Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (United States)

    2016-01-14

    We investigate point defects in CdS buffer layers that may arise from intermixing with Cu(In,Ga)Se{sub 2} (CIGSe) or Cu{sub 2}ZnSn(S,Se){sub 4} (CZTSSe) absorber layers in thin-film photovoltaics (PV). Using hybrid functional calculations, we characterize the migration barriers of Cu, In, Ga, Se, Sn, Zn, Na, and K impurities and assess the activation energies necessary for their diffusion into the bulk of the buffer. We find that Cu, In, and Ga are the most mobile defects in CIGS-derived impurities, with diffusion expected to proceed into the buffer via interstitial-hopping and cadmium vacancy-assisted mechanisms at temperatures ∼400 °C. Cu is predicted to strongly favor migration paths within the basal plane of the wurtzite CdS lattice, which may facilitate defect clustering and ultimately the formation of Cu-rich interfacial phases as observed by energy dispersive x-ray spectroscopic elemental maps in real PV devices. Se, Zn, and Sn defects are found to exhibit much larger activation energies and are not expected to diffuse within the CdS bulk at temperatures compatible with typical PV processing temperatures. Lastly, we find that Na interstitials are expected to exhibit slightly lower activation energies than K interstitials despite having a larger migration barrier. Still, we find both alkali species are expected to diffuse via an interstitially mediated mechanism at slightly higher temperatures than enable In, Ga, and Cu diffusion in the bulk. Our results indicate that processing temperatures in excess of ∼400 °C will lead to more interfacial intermixing with CdS buffer layers in CIGSe devices, and less so for CZTSSe absorbers where only Cu is expected to significantly diffuse into the buffer.

  5. Molecular orbital calculations for the formation of GaN layers on ultra-thin AlN/6H-SiC surface using alternating pulsative supply of gaseous trimethyl gallium (TMG) and NH3

    International Nuclear Information System (INIS)

    Seong, See Yearl; Hwang, Jin Soo

    2001-01-01

    The steps for the generation of very thin GaN films on ultrathin AlN/6H-SiC surface by alternating a pulsative supply (APS) of trimethyl gallium and NH 3 gases have been examined by ASED-MO calculations. We postulate that the gallium clusters was formed with the evaporation of CH 4 gases via the decomposition of trimethyl gallium (TMG), dimethyl gallium (DMG), and monomethyl gallium (MMG). During the injection of NH 3 gas into the reactor, the atomic hydrogens were produced from the thermal decomposition of NH 3 molecule. These hydrogen gases activated the Ga-C bond cleavage. An energetically stable GaN nucleation site was formed via nitrogen incorporation into the layer of gallium cluster. The nitrogen atoms produced from the thermal degradation of NH 3 were expected to incorporate into the edge of the gallium cluster since the galliums bind weakly to each other (0.19 eV). The structure was stabilized by 2.08 eV, as an adsorbed N atom incorporated into a tetrahedral site of the Ga cluster. This suggests that the adhesion of the initial layer can be reinforced by the incorporation of nitrogen atom through the formation of large grain boundary GaN crystals at the early stage of GaN film growth

  6. Partially separable t matrix

    International Nuclear Information System (INIS)

    Sasakawa, T.; Okuno, H.; Ishikawa, S.; Sawada, T.

    1982-01-01

    The off-shell t matrix is expressed as a sum of one nonseparable and one separable terms so that it is useful for applications to more-than-two body problems. All poles are involved in this one separable term. Both the nonseparable and the separable terms of the kernel G 0 t are regular at the origin. The nonseparable term of this kernel vanishes at large distances, while the separable term behaves asymptotically as the spherical Hankel function. These properties make our expression free from defects inherent in the Jost or the K-matrix expressions, and many applications are anticipated. As the application, a compact expression of the many-level formula is presented. Also the application is suggested to the breakup threebody problem based on the Faddeev equation. It is demonstrated that the breakup amplitude is expressed in a simple and physically interesting form and we can calculate it in coordinate space

  7. Matrix pentagons

    Science.gov (United States)

    Belitsky, A. V.

    2017-10-01

    The Operator Product Expansion for null polygonal Wilson loop in planar maximally supersymmetric Yang-Mills theory runs systematically in terms of multi-particle pentagon transitions which encode the physics of excitations propagating on the color flux tube ending on the sides of the four-dimensional contour. Their dynamics was unraveled in the past several years and culminated in a complete description of pentagons as an exact function of the 't Hooft coupling. In this paper we provide a solution for the last building block in this program, the SU(4) matrix structure arising from internal symmetry indices of scalars and fermions. This is achieved by a recursive solution of the Mirror and Watson equations obeyed by the so-called singlet pentagons and fixing the form of the twisted component in their tensor decomposition. The non-singlet, or charged, pentagons are deduced from these by a limiting procedure.

  8. Matrix pentagons

    Directory of Open Access Journals (Sweden)

    A.V. Belitsky

    2017-10-01

    Full Text Available The Operator Product Expansion for null polygonal Wilson loop in planar maximally supersymmetric Yang–Mills theory runs systematically in terms of multi-particle pentagon transitions which encode the physics of excitations propagating on the color flux tube ending on the sides of the four-dimensional contour. Their dynamics was unraveled in the past several years and culminated in a complete description of pentagons as an exact function of the 't Hooft coupling. In this paper we provide a solution for the last building block in this program, the SU(4 matrix structure arising from internal symmetry indices of scalars and fermions. This is achieved by a recursive solution of the Mirror and Watson equations obeyed by the so-called singlet pentagons and fixing the form of the twisted component in their tensor decomposition. The non-singlet, or charged, pentagons are deduced from these by a limiting procedure.

  9. Calculation of the dynamic first electronic hyperpolarizability β(−ω{sub σ}; ω{sub 1}, ω{sub 2}) of periodic systems. Theory, validation, and application to multi-layer MoS{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Maschio, Lorenzo, E-mail: lorenzo.maschio@unito.it; Dovesi, Roberto [Dipartimento di Chimica and NIS (Nanostructured Interfaces and Surfaces) Centre, Università di Torino, via Giuria 5, I-10125 Torino (Italy); Rérat, Michel [Equipe de Chimie Physique, IPREM UMR5254, Université de Pau et des Pays de l’Adour, 64000 Pau (France); Kirtman, Bernard [Department of Chemistry and Biochemistry, University of California, Santa Barbara, California 93106 (United States)

    2015-12-28

    We describe our implementation of a fully analytical scheme, based on the 2n + 1 rule, for computing the coupled perturbed Hartree Fock and Kohn-Sham dynamic first hyperpolarizability tensor β(−ω{sub σ}; ω{sub 1}, ω{sub 2}) of periodic 1D (polymer), 2D (slab), and 3D (crystal) systems in the CRYSTAL code [R. Dovesi et al., Int. J. Quantum Chem. 114, 1287 (2014)], which utilizes local Gaussian type basis sets. The dc-Pockels (dc-P) and second harmonic generation (SHG) tensors are included as special cases. It is verified that (i) symmetry requirements are satisfied; (ii) using LiF as an example, the infinite periodic polymer result agrees with extrapolated finite oligomer calculations and, likewise, for the build-up to a 2D slab and a 3D crystal; (iii) the values converge to the static case for low frequencies; and (iv) the Bishop-deKee dispersion formulas relating dc-P, SHG, and general processes are reproduced through quartic terms. Preliminary SHG calculations on multi-layer MoS{sub 2} satisfactorily reproduce experimental data.

  10. Spatial bandwidth enlargement and field enhancement of shear horizontal waves in finite graded piezoelectric layered media

    KAUST Repository

    Xu, Yanlong

    2015-09-01

    Shear horizontal (SH) wave propagation in finite graded piezoelectric layered media is investigated by transfer matrix method. Different from the previous studies on SH wave propagation in completely periodic layered media, calculations on band structure and transmission in this paper show that the graded layered media possess very large band gaps. Harmonic wave simulation by finite element method (FEM) confirms that the reason of bandwidth enlargement is that waves within the band gap ranges are spatially enhanced and stopped by the corresponding graded units. The study suggests that the graded structure possesses the property of manipulating elastic waves spatially, which shows potential applications in strengthening energy trapping and harvesting. © 2015.

  11. Association of matrix metalloproteinase-2 gene promoter ...

    Indian Academy of Sciences (India)

    coronary heart disease. Atherosclerosis of the coronary ar- teries is the predominant AMI mechanism. Atherosclerotic plaque growth occurs through structural changes which al- low the accumulation of cells, extracellular matrix and lipids in the intimate layer of the diseased artery. The rupture or erosion of the fibrous layer of ...

  12. Matrix Encryption Scheme

    Directory of Open Access Journals (Sweden)

    Abdelhakim Chillali

    2017-05-01

    Full Text Available In classical cryptography, the Hill cipher is a polygraphic substitution cipher based on linear algebra. In this work, we proposed a new problem applicable to the public key cryptography, based on the Matrices, called “Matrix discrete logarithm problem”, it uses certain elements formed by matrices whose coefficients are elements in a finite field. We have constructed an abelian group and, for the cryptographic part in this unreliable group, we then perform the computation corresponding to the algebraic equations, Returning the encrypted result to a receiver. Upon receipt of the result, the receiver can retrieve the sender’s clear message by performing the inverse calculation.

  13. Matrix string partition function

    CERN Document Server

    Kostov, Ivan K; Kostov, Ivan K.; Vanhove, Pierre

    1998-01-01

    We evaluate quasiclassically the Ramond partition function of Euclidean D=10 U(N) super Yang-Mills theory reduced to a two-dimensional torus. The result can be interpreted in terms of free strings wrapping the space-time torus, as expected from the point of view of Matrix string theory. We demonstrate that, when extrapolated to the ultraviolet limit (small area of the torus), the quasiclassical expressions reproduce exactly the recently obtained expression for the partition of the completely reduced SYM theory, including the overall numerical factor. This is an evidence that our quasiclassical calculation might be exact.

  14. On the atomic shell structure calculation (1)

    International Nuclear Information System (INIS)

    Choe Sun Chol

    1986-01-01

    We have considered the problem of atomic shell structure calculation using operator technique. We introduce reduced matrix elements of annihilation operators according to eg. (4). The normalized basis function is denoted as || ...>. The reduced matrix elements of the pair annihilation operators are expressed throw one-electron matrix elements. Some numerical results are represented and the problem of sign assignment is discussed. (author)

  15. [Penile augmentation using acellular dermal matrix].

    Science.gov (United States)

    Zhang, Jin-ming; Cui, Yong-yan; Pan, Shu-juan; Liang, Wei-qiang; Chen, Xiao-xuan

    2004-11-01

    Penile enhancement was performed using acellular dermal matrix. Multiple layers of acellular dermal matrix were placed underneath the penile skin to enlarge its girth. Since March 2002, penile augmentation has been performed on 12 cases using acellular dermal matrix. Postoperatively all the patients had a 1.3-3.1 cm (2.6 cm in average) increase in penile girth in a flaccid state. The penis had normal appearance and feeling without contour deformities. All patients gained sexual ability 3 months after the operation. One had a delayed wound healing due to tight dressing, which was repaired with a scrotal skin flap. Penile enlargement by implantation of multiple layers of acellular dermal matrix was a safe and effective operation. This method can be performed in an outpatient ambulatory setting. The advantages of the acellular dermal matrix over the autogenous dermal fat grafts are elimination of donor site injury and scar and significant shortening of operation time.

  16. Generalized matrix method for transmission of neutrons through multilayer magnetic system with non-colinear magnetization

    International Nuclear Information System (INIS)

    Radu, F.; Ignatovich, V.K.

    1999-01-01

    A generalized matrix method (GMM) for reflection and transmission of polarized and nonpolarized neutrons for multilayer systems with non-colinear magnetization of neighboring layers is developed. Several methods exist for calculation of the reflection and transmission coefficients of the multilayer systems (MS). We consider here only two of them. One is the recurrence method (RM), and another one is the matrix method. Previously these methods were used for scalar particles and for spinor particles. In the last case a limitation was imposed on the directions of the magnetization of different layers: they were required to lie in the plane parallel to the layers. In 1995 Fermon has described a different approach of the neutrons in MS. Here, the behaviour of the wave inside the layers depends on the position within the plane. The RM, as shown by us earlier, permits to treat multilayer systems with arbitrary directions of the magnetization. We show how to treat these systems with the updated matrix method, which we call the generalized matrix method. In the GMM method the transmission and reflection of a layered system are obtained by finding a 4 x 4 matrix, which is a product of elementary 4 x 4 matrices related to the different layers, and in the RM the solution is found by recurrent application of the same procedure of finding the reflection and transmission matrices for a continuously increasing number of layers. The RM method permits to use a simple algorithm to write analytical formulas for the reflection and transmission. However, for more or less complicated systems these formulas become useless and one needs to do numerical calculations. The GMM does not give a simple analytical algorithm, but it gives a very simple numerical algorithm. We have developed two computer codes for computing the coefficients of reflection and transmission of a layered system using the GMM and RM methods. The calculated reflectivities R ++ and R +- for a polarized beam which fall on

  17. Molecular orbital calculations for the formation of GaN layers on ultra-thin AlN/6H-SiC surface using alternating pulsative supply of gaseous trimethyl gallium (TMG) and NH sub 3

    CERN Document Server

    Seong, S Y

    2001-01-01

    The steps for the generation of very thin GaN films on ultrathin AlN/6H-SiC surface by alternating a pulsative supply (APS) of trimethyl gallium and NH sub 3 gases have been examined by ASED-MO calculations. We postulate that the gallium clusters was formed with the evaporation of CH sub 4 gases via the decomposition of trimethyl gallium (TMG), dimethyl gallium (DMG), and monomethyl gallium (MMG). During the injection of NH sub 3 gas into the reactor, the atomic hydrogens were produced from the thermal decomposition of NH sub 3 molecule. These hydrogen gases activated the Ga-C bond cleavage. An energetically stable GaN nucleation site was formed via nitrogen incorporation into the layer of gallium cluster. The nitrogen atoms produced from the thermal degradation of NH sub 3 were expected to incorporate into the edge of the gallium cluster since the galliums bind weakly to each other (0.19 eV). The structure was stabilized by 2.08 eV, as an adsorbed N atom incorporated into a tetrahedral site of the Ga cluster...

  18. Declination Calculator

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Declination is calculated using the current International Geomagnetic Reference Field (IGRF) model. Declination is calculated using the current World Magnetic Model...

  19. Calculation of the electronic and magnetic structures of 3d impurities in the Hcp Fe matrix; Calculo da estrutura eletronica e magnetica de impurezas 3d na matriz do Fe HCP

    Energy Technology Data Exchange (ETDEWEB)

    Franca, Fernando

    1995-12-31

    In this work we investigate the local magnetic properties and the electronic structure of HCP Fe, as well introducing transition metals atoms 3d (Cs, Ti, Cr, Mn, Co, Ni, Cu, Zn) in HCP iron matrix. We employed the discrete variational method (DVM), which is an orbital molecular method which incorporate the Hartree-Fock-Slater theory and the linear combination of atomic orbitals (LCAO), in the self-consistent charge approximation and the local density approximation of Von Barth and Hedin to the exchange-correlation potential. We used the embedded cluster model to investigate the electronic structure and the local magnetic properties for the central atom of a cluster of 27 atoms immersed in the microcrystal representing the HCP Fe. (author) 32 refs., 19 figs., 2 tabs.

  20. Reflective article having a sacrificial cathodic layer

    Science.gov (United States)

    Kabagambe, Benjamin; Buchanan, Michael J.; Scott, Matthew S.; Rearick, Brian K.; Medwick, Paul A.; McCamy, James W.

    2017-09-12

    The present invention relates to reflective articles, such as solar mirrors, that include a sacrificial cathodic layer. The reflective article, more particularly includes a substrate, such as glass, having a multi-layered coating thereon that includes a lead-free sacrificial cathodic layer. The sacrificial cathodic layer includes at least one transition metal, such as a particulate transition metal, which can be in the form of flakes (e.g., zinc flakes). The sacrificial cathodic layer can include an inorganic matrix formed from one or more organo-titanates. Alternatively, the sacrificial cathodic layer can include an organic polymer matrix (e.g., a crosslinked organic polymer matrix formed from an organic polymer and an aminoplast crosslinking agent). The reflective article also includes an outer organic polymer coating, that can be electrodeposited over the sacrificial cathodic layer.

  1. Analytic vibrational matrix elements for diatomic molecules

    International Nuclear Information System (INIS)

    Bouanich, J.P.; Ogilvie, J.F.; Tipping, R.H.

    1986-01-01

    The vibrational matrix elements and expectation values for a diatomic molecule, including the rotational dependence, are calculated for powers of the reduced displacement in terms of the parameters of the Dunham potential-energy function. (orig.)

  2. Tenth value layers for 60Co gamma rays and for 4, 6, 10, 15, and 18 MV x rays in concrete for beams of cone angles between 0 degrees and 14 degrees calculated by Monte Carlo simulation.

    Science.gov (United States)

    Jaradat, Adnan K; Biggs, Peter J

    2007-05-01

    The calculation of shielding barrier thicknesses for radiation therapy facilities according to the NCRP formalism is based on the use of broad beams (that is, the maximum possible field sizes). However, in practice, treatment fields used in radiation therapy are, on average, less than half the maximum size. Indeed, many contemporary treatment techniques call for reduced field sizes to reduce co-morbidity and the risk of second cancers. Therefore, published tenth value layers (TVLs) for shielding materials do not apply to these very small fields. There is, hence, a need to determine the TVLs for various beam modalities as a function of field size. The attenuation of (60)Co gamma rays and photons of 4, 6, 10, 15, and 18 MV bremsstrahlung x ray beams by concrete has been studied using the Monte Carlo technique (MCNP version 4C2) for beams of half-opening angles of 0 degrees , 3 degrees , 6 degrees , 9 degrees , 12 degrees , and 14 degrees . The distance between the x-ray source and the distal surface of the shielding wall was fixed at 600 cm, a distance that is typical for modern radiation therapy rooms. The maximum concrete thickness varied between 76.5 cm and 151.5 cm for (60)Co and 18 MV x rays, respectively. Detectors were placed at 630 cm, 700 cm, and 800 cm from the source. TVLs have been determined down to the third TVL. Energy spectra for 4, 6, 10, 15, and 18 MV x rays for 10 x 10 cm(2) and 40 x 40 cm(2) field sizes were used to generate depth dose curves in water that were compared with experimentally measured values.

  3. Method of forming a ceramic matrix composite and a ceramic matrix component

    Science.gov (United States)

    de Diego, Peter; Zhang, James

    2017-05-30

    A method of forming a ceramic matrix composite component includes providing a formed ceramic member having a cavity, filling at least a portion of the cavity with a ceramic foam. The ceramic foam is deposited on a barrier layer covering at least one internal passage of the cavity. The method includes processing the formed ceramic member and ceramic foam to obtain a ceramic matrix composite component. Also provided is a method of forming a ceramic matrix composite blade and a ceramic matrix composite component.

  4. Research on the Horizontal Displacement Coefficient of Soil Surrounding Pile in Layered Foundations by Considering the Soil Mass’s Longitudinal Continuity

    Directory of Open Access Journals (Sweden)

    Yao Wen-Juan

    2013-01-01

    Full Text Available When utilizing the p-y curve to simulate the nonlinear characteristics of soil surrounding pile in layered foundations, due to having not taken into account the soil mass’s longitudinal continuity, the calculation deviation of horizontal displacement increases with the growth of a load. This paper adopted the layered elasticity system theory to consider the soil mass’s longitudinal continuity, as well as utilizing the research method for layered isotropic bodies, assuming that the horizontal resistance is evenly distributed around the perimeter of the pile's cross-section. Then an appropriate transfer matrix method of horizontal displacement coefficient for the soil surrounding pile in layered foundations was established. According to the calculation principle of finite element equivalent load, the horizontal displacement coefficient matrix was deduced as well as providing a corrected formula for the horizontal displacement of soil surrounding pile through the p-y curve method when the external load was increased. Following the established model, a program was created which was used for calculating and analyzing the horizontal displacement coefficient matrix of three-layered soil in order to verify this method’s validity and rationale. Where there is a relatively large discrepancy in the soil layers’ properties, this paper’s method is able to reflect the influence on the layered soil’s actual distributional difference as well as the nearby soil layers’ interaction.

  5. NLTE steady-state response matrix method.

    Science.gov (United States)

    Faussurier, G.; More, R. M.

    2000-05-01

    A connection between atomic kinetics and non-equilibrium thermodynamics has been recently established by using a collisional-radiative model modified to include line absorption. The calculated net emission can be expressed as a non-local thermodynamic equilibrium (NLTE) symmetric response matrix. In the paper, this connection is extended to both cases of the average-atom model and the Busquet's model (RAdiative-Dependent IOnization Model, RADIOM). The main properties of the response matrix still remain valid. The RADIOM source function found in the literature leads to a diagonal response matrix, stressing the absence of any frequency redistribution among the frequency groups at this order of calculation.

  6. Parallel R-matrix computation

    International Nuclear Information System (INIS)

    Heggarty, J.W.

    1999-06-01

    For almost thirty years, sequential R-matrix computation has been used by atomic physics research groups, from around the world, to model collision phenomena involving the scattering of electrons or positrons with atomic or molecular targets. As considerable progress has been made in the understanding of fundamental scattering processes, new data, obtained from more complex calculations, is of current interest to experimentalists. Performing such calculations, however, places considerable demands on the computational resources to be provided by the target machine, in terms of both processor speed and memory requirement. Indeed, in some instances the computational requirements are so great that the proposed R-matrix calculations are intractable, even when utilising contemporary classic supercomputers. Historically, increases in the computational requirements of R-matrix computation were accommodated by porting the problem codes to a more powerful classic supercomputer. Although this approach has been successful in the past, it is no longer considered to be a satisfactory solution due to the limitations of current (and future) Von Neumann machines. As a consequence, there has been considerable interest in the high performance multicomputers, that have emerged over the last decade which appear to offer the computational resources required by contemporary R-matrix research. Unfortunately, developing codes for these machines is not as simple a task as it was to develop codes for successive classic supercomputers. The difficulty arises from the considerable differences in the computing models that exist between the two types of machine and results in the programming of multicomputers to be widely acknowledged as a difficult, time consuming and error-prone task. Nevertheless, unless parallel R-matrix computation is realised, important theoretical and experimental atomic physics research will continue to be hindered. This thesis describes work that was undertaken in

  7. Ruthenium and osmium carbonyl nitrosyl complexes: Matrix infrared spectra and density functional calculations for M(CO){sub 2}(NO){sub 2} and M(CO)(NO) (M = Ru, Os)

    Energy Technology Data Exchange (ETDEWEB)

    Song, Zhenjun [Department of Chemistry, Tongji University, Shanghai 200092 (China); Wang, Xuefeng, E-mail: xfwang@tongji.edu.cn [Department of Chemistry, Tongji University, Shanghai 200092 (China); Key Laboratory of Yangtze River Water Environment, Ministry of Education, Tongji University (China)

    2012-10-15

    Highlights: Black-Right-Pointing-Pointer Laser-ablated ruthenium or osmium atom reactions with CO and NO mixtures in solid argon. Black-Right-Pointing-Pointer Metal carbonyl nitrosyls including M(CO)(NO) and 18-electron configuration M(CO){sub 2}(NO){sub 2} molecules (M = Ru, Os). Black-Right-Pointing-Pointer The observed absorption bands of reaction products are identified by isotopic substitution and DFT calculations. Black-Right-Pointing-Pointer The bonding and reaction mechanism are discussed in detail. -- Abstract: Laser-ablated ruthenium or osmium atom reactions with CO and NO mixtures in solid argon produce unsaturated metal carbonyl nitrosyls including M(CO)(NO) and 18-electron configuration M(CO){sub 2}(NO){sub 2} molecules (M = Ru, Os). The observed absorption bands of reaction products are identified by isotopic substitution, isotopic ratios and isotopic distributions ({sup 13}CO, {sup 15}NO, and mixtures). DFT (B3LYP and BP86) vibrational fundamental calculations reproduce observed frequencies and isotopic shifts very well. The bonding and reaction mechanism are discussed.

  8. Matrix-exponential description of radiative transfer

    International Nuclear Information System (INIS)

    Waterman, P.C.

    1981-01-01

    By appling the matrix-exponential operator technique to the radiative-transfer equation in discrete form, new analytical solutions are obtained for the transmission and reflection matrices in the limiting cases x >1, where x is the optical depth of the layer. Orthongonality of the eigenvectors of the matrix exponential apparently yields new conditions for determining. Chandrasekhar's characteristic roots. The exact law of reflection for the discrete eigenfunctions is also obtained. Finally, when used in conjuction with the doubling method, the matrix exponential should result in reduction in both computation time and loss of precision

  9. CONTAIN calculations

    International Nuclear Information System (INIS)

    Scholtyssek, W.

    1995-01-01

    In the first phase of a benchmark comparison, the CONTAIN code was used to calculate an assumed EPR accident 'medium-sized leak in the cold leg', especially for the first two days after initiation of the accident. The results for global characteristics compare well with those of FIPLOC, MELCOR and WAVCO calculations, if the same materials data are used as input. However, significant differences show up for local quantities such as flows through leakages. (orig.)

  10. Efficiency criterion for teleportation via channel matrix, measurement matrix and collapsed matrix

    Directory of Open Access Journals (Sweden)

    Xin-Wei Zha

    Full Text Available In this paper, three kinds of coefficient matrixes (channel matrix, measurement matrix, collapsed matrix associated with the pure state for teleportation are presented, the general relation among channel matrix, measurement matrix and collapsed matrix is obtained. In addition, a criterion for judging whether a state can be teleported successfully is given, depending on the relation between the number of parameter of an unknown state and the rank of the collapsed matrix. Keywords: Channel matrix, Measurement matrix, Collapsed matrix, Teleportation

  11. Extended biorthogonal matrix polynomials

    Directory of Open Access Journals (Sweden)

    Ayman Shehata

    2017-01-01

    Full Text Available The pair of biorthogonal matrix polynomials for commutative matrices were first introduced by Varma and Tasdelen in [22]. The main aim of this paper is to extend the properties of the pair of biorthogonal matrix polynomials of Varma and Tasdelen and certain generating matrix functions, finite series, some matrix recurrence relations, several important properties of matrix differential recurrence relations, biorthogonality relations and matrix differential equation for the pair of biorthogonal matrix polynomials J(A,B n (x, k and K(A,B n (x, k are discussed. For the matrix polynomials J(A,B n (x, k, various families of bilinear and bilateral generating matrix functions are constructed in the sequel.

  12. Quantitative evaluation of polymer concentration profile during swelling of hydrophilic matrix tablets using 1H NMR and MRI methods.

    Science.gov (United States)

    Baumgartner, Sasa; Lahajnar, Gojmir; Sepe, Ana; Kristl, Julijana

    2005-02-01

    Many pharmaceutical tablets are based on hydrophilic polymers, which, after exposure to water, form a gel layer around the tablet that limits the dissolution and diffusion of the drug and provides a mechanism for controlled drug release. Our aim was to determine the thickness of the swollen gel layer of matrix tablets and to develop a method for calculating the polymer concentration profile across the gel layer. MR imaging has been used to investigate the in situ swelling behaviour of cellulose ether matrix tablets and NMR spectroscopy experiments were performed on homogeneous hydrogels with known polymer concentration. The MRI results show that the thickest gel layer was observed for hydroxyethylcellulose tablets, followed by definitely thinner but almost equal gel layer for hydroxypropylcellulose and hydroxypropylmethylcellulose of both molecular weights. The water proton NMR relaxation parameters were combined with the MRI data to obtain a quantitative description of the swelling process on the basis of the concentrations and mobilities of water and polymer as functions of time and distance. The different concentration profiles observed after the same swelling time are the consequence of the different polymer characteristics. The procedure developed here could be used as a general method for calculating polymer concentration profiles on other similar polymeric systems.

  13. Calculation of Rydberg interaction potentials

    DEFF Research Database (Denmark)

    Weber, Sebastian; Tresp, Christoph; Menke, Henri

    2017-01-01

    for calculating the required electric multipole moments and the inclusion of electromagnetic fields with arbitrary direction. We focus specifically on symmetry arguments and selection rules, which greatly reduce the size of the Hamiltonian matrix, enabling the direct diagonalization of the Hamiltonian up...... to higher multipole orders on a desktop computer. Finally, we present example calculations showing the relevance of the full interaction calculation to current experiments. Our software for calculating Rydberg potentials including all features discussed in this tutorial is available as open source....

  14. Spatial bandwidth enlargement and field enhancement of shear horizontal waves in finite graded piezoelectric layered media

    International Nuclear Information System (INIS)

    Xu, Yanlong

    2015-01-01

    Shear horizontal (SH) wave propagation in finite graded piezoelectric layered media is investigated by transfer matrix method. Different from the previous studies on SH wave propagation in completely periodic layered media, calculations on band structure and transmission in this paper show that the graded layered media possess very large band gaps. Harmonic wave simulation by finite element method (FEM) confirms that the reason of bandwidth enlargement is that waves within the band gap ranges are spatially enhanced and stopped by the corresponding graded units. The study suggests that the graded structure possesses the property of manipulating elastic waves spatially, which shows potential applications in strengthening energy trapping and harvesting. - Highlights: • Shear horizontal wave propagation in finite graded piezoelectric layered media is investigated by transfer matrix method. • Calculations on band structure and transmission show that the graded layered media possess very large band gaps. • Finite element method confirms that waves in band gaps are spatially enhanced and stopped by the graded units. • The study suggests that the graded structure possesses the property of manipulating elastic waves spatially

  15. Parallel scalability of Hartree-Fock calculations

    Science.gov (United States)

    Chow, Edmond; Liu, Xing; Smelyanskiy, Mikhail; Hammond, Jeff R.

    2015-03-01

    Quantum chemistry is increasingly performed using large cluster computers consisting of multiple interconnected nodes. For a fixed molecular problem, the efficiency of a calculation usually decreases as more nodes are used, due to the cost of communication between the nodes. This paper empirically investigates the parallel scalability of Hartree-Fock calculations. The construction of the Fock matrix and the density matrix calculation are analyzed separately. For the former, we use a parallelization of Fock matrix construction based on a static partitioning of work followed by a work stealing phase. For the latter, we use density matrix purification from the linear scaling methods literature, but without using sparsity. When using large numbers of nodes for moderately sized problems, density matrix computations are network-bandwidth bound, making purification methods potentially faster than eigendecomposition methods.

  16. The Matrix Cookbook

    DEFF Research Database (Denmark)

    Petersen, Kaare Brandt; Pedersen, Michael Syskind

    Matrix identities, relations and approximations. A desktop reference for quick overview of mathematics of matrices.......Matrix identities, relations and approximations. A desktop reference for quick overview of mathematics of matrices....

  17. Carbonate fuel cell matrix

    Science.gov (United States)

    Farooque, Mohammad; Yuh, Chao-Yi

    1996-01-01

    A carbonate fuel cell matrix comprising support particles and crack attenuator particles which are made platelet in shape to increase the resistance of the matrix to through cracking. Also disclosed is a matrix having porous crack attenuator particles and a matrix whose crack attenuator particles have a thermal coefficient of expansion which is significantly different from that of the support particles, and a method of making platelet-shaped crack attenuator particles.

  18. Structure of 12B from measurement and R-matrix analysis of sigma(theta) for 11B(n,n)11B and 11B(n,n')11Bsup(*)(2.12 MeV), and shell-model calculations

    International Nuclear Information System (INIS)

    Koehler, P.E.; Knox, H.D.; Resler, D.A.; Lane, R.O.

    1983-01-01

    Differential cross sections for neutrons, elastically scattered from 11 B and inelastically scattered to the first excited state 11 B*(2.12 MeV) have been measured at 13 incident energies for 4.8 12 B of 7.8 to 10.3 MeV. The cross sections were measured at nine laboratory angles per energy from 20 0 to 160 0 and show considerable resonance structure. Differential inelastic cross sections were also measured for the 4.45 and 5.02 MeV levels of 11 B for 2 to 9 angles at several incident energies. These new elastic and inelastic 2.12 MeV level data have been analyzed together with previously publsihed cross sections for 2 12 B. The shell model was used to calculate states in 12 B as well as spectroscopic amplitudes for reactions leading to these states. The results of this model calculation are compared to those of the R-matrix analysis. Much of the structure observed in the experimental work is predicted by the model for Esub(x) < or approx. 7 MeV. For levels of higher excitation the agreement is not as good. The experimental data are also compared to continuum shell-model calculations. (orig.)

  19. Comparison of electron transmittances and tunneling currents in an anisotropic TiNx/HfO2/SiO2/p-Si(100) metal-oxide-semiconductor (MOS) capacitor calculated using exponential- and Airy-wavefunction approaches and a transfer matrix method

    International Nuclear Information System (INIS)

    Noor, Fatimah A.; Abdullah, Mikrajuddin; Sukirno; Khairurrijal

    2010-01-01

    Analytical expressions of electron transmittance and tunneling current in an anisotropic TiN x /HfO 2 /SiO 2 /p-Si(100) metal-oxide-semiconductor (MOS) capacitor were derived by considering the coupling of transverse and longitudinal energies of an electron. Exponential and Airy wavefunctions were utilized to obtain the electron transmittance and the electron tunneling current. A transfer matrix method, as a numerical approach, was used as a benchmark to assess the analytical approaches. It was found that there is a similarity in the transmittances calculated among exponential- and Airy-wavefunction approaches and the TMM at low electron energies. However, for high energies, only the transmittance calculated by using the Airy-wavefunction approach is the same as that evaluated by the TMM. It was also found that only the tunneling currents calculated by using the Airy-wavefunction approach are the same as those obtained under the TMM for all range of oxide voltages. Therefore, a better analytical description for the tunneling phenomenon in the MOS capacitor is given by the Airy-wavefunction approach. Moreover, the tunneling current density decreases as the titanium concentration of the TiN x metal gate increases because the electron effective mass of TiN x decreases with increasing nitrogen concentration. In addition, the mass anisotropy cannot be neglected because the tunneling currents obtained under the isotropic and anisotropic masses are very different. (semiconductor devices)

  20. [Preparation of acellular matrix from antler cartilage and its biological compatibility].

    Science.gov (United States)

    Fu, Jing; Zhang, Wei; Zhang, Aiwu; Ma, Lijuan; Chu, Wenhui; Li, Chunyi

    2017-06-01

    To study the feasibility of acellular matrix materials prepared from deer antler cartilage and its biological compatibility so as to search for a new member of the extracellular matrix family for cartilage regeneration. The deer antler mesenchymal (M) layer tissue was harvested and treated through decellular process to prepare M layer acellular matrix; histologic observation and detection of M layer acellular matrix DNA content were carried out. The antler stem cells [antlerogenic periosteum (AP) cells] at 2nd passage were labelled by fluorescent stains and by PKH26. Subsequently, the M layer acellular matrix and the AP cells at 2nd passage were co-cultured for 7 days; then the samples were transplanted into nude mice to study the tissue compatibility of M layer acellular matrix in the living animals. HE and DAPI staining confirmed that the M layer acellular matrix did not contain nucleus; the DNA content of the M layer acellular matrix was (19.367±5.254) ng/mg, which was significantly lower than that of the normal M layer tissue [(3 805.500±519.119) ng/mg]( t =12.630, P =0.000). In vitro co-culture experiments showed that AP cells could adhere to or even embedded in the M layer acellular matrix. Nude mice transplantation experiments showed that the introduced AP cells could proliferate and induce angiogenesis in the M layer acellular matrix. The deer antler cartilage acellular matrix is successfully prepared. The M layer acellular matrix is suitable for adhesion and proliferation of AP cells in vitro and in vivo , and it has the function of stimulating angiogenesis. This model for deer antler cartilage acellular matrix can be applied in cartilage tissue engineering in the future.

  1. Matrix with Prescribed Eigenvectors

    Science.gov (United States)

    Ahmad, Faiz

    2011-01-01

    It is a routine matter for undergraduates to find eigenvalues and eigenvectors of a given matrix. But the converse problem of finding a matrix with prescribed eigenvalues and eigenvectors is rarely discussed in elementary texts on linear algebra. This problem is related to the "spectral" decomposition of a matrix and has important technical…

  2. Triangularization of a Matrix

    Indian Academy of Sciences (India)

    Much of linear algebra is devoted to reducing a matrix (via similarity or unitary similarity) to another that has lots of zeros. The simplest such theorem is the Schur triangularization theorem. This says that every matrix is unitarily similar to an upper triangular matrix. Our aim here is to show that though it is very easy to prove it ...

  3. Supersymmetry in random matrix theory

    International Nuclear Information System (INIS)

    Kieburg, Mario

    2010-01-01

    I study the applications of supersymmetry in random matrix theory. I generalize the supersymmetry method and develop three new approaches to calculate eigenvalue correlation functions. These correlation functions are averages over ratios of characteristic polynomials. In the first part of this thesis, I derive a relation between integrals over anti-commuting variables (Grassmann variables) and differential operators with respect to commuting variables. With this relation I rederive Cauchy- like integral theorems. As a new application I trace the supermatrix Bessel function back to a product of two ordinary matrix Bessel functions. In the second part, I apply the generalized Hubbard-Stratonovich transformation to arbitrary rotation invariant ensembles of real symmetric and Hermitian self-dual matrices. This extends the approach for unitarily rotation invariant matrix ensembles. For the k-point correlation functions I derive supersymmetric integral expressions in a unifying way. I prove the equivalence between the generalized Hubbard-Stratonovich transformation and the superbosonization formula. Moreover, I develop an alternative mapping from ordinary space to superspace. After comparing the results of this approach with the other two supersymmetry methods, I obtain explicit functional expressions for the probability densities in superspace. If the probability density of the matrix ensemble factorizes, then the generating functions exhibit determinantal and Pfaffian structures. For some matrix ensembles this was already shown with help of other approaches. I show that these structures appear by a purely algebraic manipulation. In this new approach I use structures naturally appearing in superspace. I derive determinantal and Pfaffian structures for three types of integrals without actually mapping onto superspace. These three types of integrals are quite general and, thus, they are applicable to a broad class of matrix ensembles. (orig.)

  4. Supersymmetry in random matrix theory

    Energy Technology Data Exchange (ETDEWEB)

    Kieburg, Mario

    2010-05-04

    I study the applications of supersymmetry in random matrix theory. I generalize the supersymmetry method and develop three new approaches to calculate eigenvalue correlation functions. These correlation functions are averages over ratios of characteristic polynomials. In the first part of this thesis, I derive a relation between integrals over anti-commuting variables (Grassmann variables) and differential operators with respect to commuting variables. With this relation I rederive Cauchy- like integral theorems. As a new application I trace the supermatrix Bessel function back to a product of two ordinary matrix Bessel functions. In the second part, I apply the generalized Hubbard-Stratonovich transformation to arbitrary rotation invariant ensembles of real symmetric and Hermitian self-dual matrices. This extends the approach for unitarily rotation invariant matrix ensembles. For the k-point correlation functions I derive supersymmetric integral expressions in a unifying way. I prove the equivalence between the generalized Hubbard-Stratonovich transformation and the superbosonization formula. Moreover, I develop an alternative mapping from ordinary space to superspace. After comparing the results of this approach with the other two supersymmetry methods, I obtain explicit functional expressions for the probability densities in superspace. If the probability density of the matrix ensemble factorizes, then the generating functions exhibit determinantal and Pfaffian structures. For some matrix ensembles this was already shown with help of other approaches. I show that these structures appear by a purely algebraic manipulation. In this new approach I use structures naturally appearing in superspace. I derive determinantal and Pfaffian structures for three types of integrals without actually mapping onto superspace. These three types of integrals are quite general and, thus, they are applicable to a broad class of matrix ensembles. (orig.)

  5. Quantization of an electromagnetic field in two-dimensional photonic structures based on the scattering matrix formalism ( S-quantization)

    Science.gov (United States)

    Ivanov, K. A.; Nikolaev, V. V.; Gubaydullin, A. R.; Kaliteevski, M. A.

    2017-10-01

    Based on the scattering matrix formalism, we have developed a method of quantization of an electromagnetic field in two-dimensional photonic nanostructures ( S-quantization in the two-dimensional case). In this method, the fields at the boundaries of the quantization box are expanded into a Fourier series and are related with each other by the scattering matrix of the system, which is the product of matrices describing the propagation of plane waves in empty regions of the quantization box and the scattering matrix of the photonic structure (or an arbitrary inhomogeneity). The quantization condition (similarly to the onedimensional case) is formulated as follows: the eigenvalues of the scattering matrix are equal to unity, which corresponds to the fact that the set of waves that are incident on the structure (components of the expansion into the Fourier series) is equal to the set of waves that travel away from the structure (outgoing waves). The coefficients of the matrix of scattering through the inhomogeneous structure have been calculated using the following procedure: the structure is divided into parallel layers such that the permittivity in each layer varies only along the axis that is perpendicular to the layers. Using the Fourier transform, the Maxwell equations have been written in the form of a matrix that relates the Fourier components of the electric field at the boundaries of neighboring layers. The product of these matrices is the transfer matrix in the basis of the Fourier components of the electric field. Represented in a block form, it is composed by matrices that contain the reflection and transmission coefficients for the Fourier components of the field, which, in turn, constitute the scattering matrix. The developed method considerably simplifies the calculation scheme for the analysis of the behavior of the electromagnetic field in structures with a two-dimensional inhomogeneity. In addition, this method makes it possible to obviate

  6. Block Tridiagonal Matrices in Electronic Structure Calculations

    DEFF Research Database (Denmark)

    Petersen, Dan Erik

    in the Landauer–Büttiker ballistic transport regime. These calculations concentrate on determining the so– called Green’s function matrix, or portions thereof, which is the inverse of a block tridiagonal general complex matrix. To this end, a sequential algorithm based on Gaussian elimination named Sweeps...

  7. Layered Ultrathin Coherent Structures (LUCS)

    International Nuclear Information System (INIS)

    Schuller, I.K.; Falco, C.M.

    1979-01-01

    A new class of superconducting materials, Layered Ultrathin Coherent Structures (LUCS) are described. These materials are produced by sequentially depositing ultrathin layers of materials using high rate magnetron sputtering or thermal evaporation. Strong evidence is presented that layers as thin as 10 A can be prepared in this fashion. Resistivity data indicates that the mean free path is layer thickness limited. A strong disagreement is found between the experimentally measured transition temperatures T/sub c/ and the T/sub c/'s calculated using the Cooper limit approximation. This is interpreted as a change in the band structure or the phonon structure of the material due to layering or to surfaces

  8. Absorption properties of waste matrix materials

    Energy Technology Data Exchange (ETDEWEB)

    Briggs, J.B. [Idaho National Engineering Lab., Idaho Falls, ID (United States)

    1997-06-01

    This paper very briefly discusses the need for studies of the limiting critical concentration of radioactive waste matrix materials. Calculated limiting critical concentration values for some common waste materials are listed. However, for systems containing large quantities of waste materials, differences up to 10% in calculated k{sub eff} values are obtained by changing cross section data sets. Therefore, experimental results are needed to compare with calculation results for resolving these differences and establishing realistic biases.

  9. Precise Calculation of Complex Radioactive Decay Chains

    National Research Council Canada - National Science Library

    Harr, Logan J

    2007-01-01

    ...). An application of the exponential moments function is used with a transmutation matrix in the calculation of complex radioactive decay chains to achieve greater precision than can be attained through current methods...

  10. Burnout calculation

    International Nuclear Information System (INIS)

    Li, D.

    1980-01-01

    Reviewed is the effect of heat flux of different system parameters on critical density in order to give an initial view on the value of several parameters. A thorough analysis of different equations is carried out to calculate burnout is steam-water flows in uniformly heated tubes, annular, and rectangular channels and rod bundles. Effect of heat flux density distribution and flux twisting on burnout and storage determination according to burnout are commended [ru

  11. The finite element response matrix method

    International Nuclear Information System (INIS)

    Nakata, H.; Martin, W.R.

    1983-02-01

    A new technique is developed with an alternative formulation of the response matrix method implemented with the finite element scheme. Two types of response matrices are generated from the Galerkin solution to the weak form of the diffusion equation subject to an arbitrary current and source. The piecewise polynomials are defined in two levels, the first for the local (assembly) calculations and the second for the global (core) response matrix calculations. This finite element response matrix technique was tested in two 2-dimensional test problems, 2D-IAEA benchmark problem and Biblis benchmark problem, with satisfatory results. The computational time, whereas the current code is not extensively optimized, is of the same order of the well estabilished coarse mesh codes. Furthermore, the application of the finite element technique in an alternative formulation of response matrix method permits the method to easily incorporate additional capabilities such as treatment of spatially dependent cross-sections, arbitrary geometrical configurations, and high heterogeneous assemblies. (Author) [pt

  12. Matrix Elements in Fermion Dynamical Symmetry Model

    Institute of Scientific and Technical Information of China (English)

    LIU Guang-Zhou; LIU Wei

    2002-01-01

    In a neutron-proton system, the matrix elements of the generators for SO(8) × SO(8) symmetry areconstructed explicitly, and with these matrix elements the low-lying excitation spectra obtained by diagonalization arepresented. The excitation spectra for SO(7) nuclei Pd and Ru isotopes and SO(6) r-soft rotational nuclei Xe, Ba, andCe isotopes are calculated, and comparison with the experimental results is carried out.

  13. Matrix Elements in Fermion Dynamical Symmetry Model

    Institute of Scientific and Technical Information of China (English)

    LIUGuang-Zhou; LIUWei

    2002-01-01

    In a neutron-proton system,the matrix elements of the generators for SO(8)×SO(8) symmetry are constructed exp;icitly,and with these matrix elements the low-lying excitation spsectra obtained by diagonalization are presented.The excitation spectra for SO(7) nuclei Pd and Ru isotopes and SO(6) r-soft rotational nuclei Xe,Ba,and Ce isotopes are calculated,and comparison with the experimental results is carried out.

  14. Epitaxial deposition of silver ultrafine nano-clusters on defect-free surfaces of HOPG-derived few-layer graphene in a UHV multi-chamber by in-situ STM, ex-situ XPS and ab initio calculations

    CSIR Research Space (South Africa)

    Ndlovu, GF

    2012-03-01

    Full Text Available The growth of three-dimensional ultra-fine spherical nano-particles of silver on few layers of graphene derived from highly oriented pyrolytic graphite in ultra-high vacuum were characterized using in situ scanning tunneling microscopy (STM...

  15. Dynamical calculations for RHEED intensity oscillations

    Science.gov (United States)

    Daniluk, Andrzej

    2005-03-01

    quantitative analysis of RHEED experimental data. Method of solution: RHEED intensities are calculated within the framework of the general matrix formulation of Peng and Whelan [Surf. Sci. Lett. 238 (1990) L446] under the one-beam condition. The dynamical diffraction calculations presented in this paper utilize the systematic reflection case in RHEED, in which the atomic potential in the planes parallel to the surface are projected on the surface normal, so that the results are insensitive to the atomic arrangement in the layers parallel to the surface. This model shows a systematic approximation in calculating dynamical RHEED intensities, and only a layer coverage factor for the nth layer was taken into account in calculating the interaction potential between the fast electron and that layer. Typical running time: The typical running time is machine and user-parameters dependent. Unusual features of the program: The program is presented in the form of a basic unit RHEED.cpp and should be compiled using C++ compilers, including C++ Builder and g++.

  16. A transilient matrix for moist convection

    Energy Technology Data Exchange (ETDEWEB)

    Romps, D.; Kuang, Z.

    2011-08-15

    A method is introduced for diagnosing a transilient matrix for moist convection. This transilient matrix quantifies the nonlocal transport of air by convective eddies: for every height z, it gives the distribution of starting heights z{prime} for the eddies that arrive at z. In a cloud-resolving simulation of deep convection, the transilient matrix shows that two-thirds of the subcloud air convecting into the free troposphere originates from within 100 m of the surface. This finding clarifies which initial height to use when calculating convective available potential energy from soundings of the tropical troposphere.

  17. Molecular dynamics simulations of matrix assisted laser desorption ionization: Matrix-analyte interactions

    International Nuclear Information System (INIS)

    Nangia, Shivangi; Garrison, Barbara J.

    2011-01-01

    There is synergy between matrix assisted laser desorption ionization (MALDI) experiments and molecular dynamics (MD) simulations. To understand analyte ejection from the matrix, MD simulations have been employed. Prior calculations show that the ejected analyte molecules remain solvated by the matrix molecules in the ablated plume. In contrast, the experimental data show free analyte ions. The main idea of this work is that analyte molecule ejection may depend on the microscopic details of analyte interaction with the matrix. Intermolecular matrix-analyte interactions have been studied by focusing on 2,5-dihydroxybenzoic acid (DHB; matrix) and amino acids (AA; analyte) using Chemistry at HARvard Molecular Mechanics (CHARMM) force field. A series of AA molecules have been studied to analyze the DHB-AA interaction. A relative scale of AA molecule affinity towards DHB has been developed.

  18. Reliability calculations

    International Nuclear Information System (INIS)

    Petersen, K.E.

    1986-03-01

    Risk and reliability analysis is increasingly being used in evaluations of plant safety and plant reliability. The analysis can be performed either during the design process or during the operation time, with the purpose to improve the safety or the reliability. Due to plant complexity and safety and availability requirements, sophisticated tools, which are flexible and efficient, are needed. Such tools have been developed in the last 20 years and they have to be continuously refined to meet the growing requirements. Two different areas of application were analysed. In structural reliability probabilistic approaches have been introduced in some cases for the calculation of the reliability of structures or components. A new computer program has been developed based upon numerical integration in several variables. In systems reliability Monte Carlo simulation programs are used especially in analysis of very complex systems. In order to increase the applicability of the programs variance reduction techniques can be applied to speed up the calculation process. Variance reduction techniques have been studied and procedures for implementation of importance sampling are suggested. (author)

  19. Calculator calculus

    CERN Document Server

    McCarty, George

    1982-01-01

    How THIS BOOK DIFFERS This book is about the calculus. What distinguishes it, however, from other books is that it uses the pocket calculator to illustrate the theory. A computation that requires hours of labor when done by hand with tables is quite inappropriate as an example or exercise in a beginning calculus course. But that same computation can become a delicate illustration of the theory when the student does it in seconds on his calculator. t Furthermore, the student's own personal involvement and easy accomplishment give hi~ reassurance and en­ couragement. The machine is like a microscope, and its magnification is a hundred millionfold. We shall be interested in limits, and no stage of numerical approximation proves anything about the limit. However, the derivative of fex) = 67.SgX, for instance, acquires real meaning when a student first appreciates its values as numbers, as limits of 10 100 1000 t A quick example is 1.1 , 1.01 , 1.001 , •••• Another example is t = 0.1, 0.01, in the functio...

  20. Layer-oriented multigrid wavefront reconstruction algorithms for multi-conjugate adaptive optics

    Science.gov (United States)

    Gilles, Luc; Ellerbroek, Brent L.; Vogel, Curtis R.

    2003-02-01

    Multi-conjugate adaptive optics (MCAO) systems with 104-105 degrees of freedom have been proposed for future giant telescopes. Using standard matrix methods to compute, optimize, and implement wavefront control algorithms for these systems is impractical, since the number of calculations required to compute and apply the reconstruction matrix scales respectively with the cube and the square of the number of AO degrees of freedom. In this paper, we develop an iterative sparse matrix implementation of minimum variance wavefront reconstruction for telescope diameters up to 32m with more than 104 actuators. The basic approach is the preconditioned conjugate gradient method, using a multigrid preconditioner incorporating a layer-oriented (block) symmetric Gauss-Seidel iterative smoothing operator. We present open-loop numerical simulation results to illustrate algorithm convergence.

  1. QUEUEING DISCIPLINES BASED ON PRIORITY MATRIX

    Directory of Open Access Journals (Sweden)

    Taufik I. Aliev

    2014-11-01

    Full Text Available The paper deals with queueing disciplines for demands of general type in queueing systems with multivendor load. A priority matrix is proposed to be used for the purpose of mathematical description of such disciplines, which represents the priority type (preemptive priority, not preemptive priority or no priority between any two demands classes. Having an intuitive and simple way of priority assignment, such description gives mathematical dependencies of system operation characteristics on its parameters. Requirements for priority matrix construction are formulated and the notion of canonical priority matrix is given. It is shown that not every matrix, constructed in accordance with such requirements, is correct. The notion of incorrect priority matrix is illustrated by an example, and it is shown that such matrixes do not ensure any unambiguousness and determinacy in design of algorithm, which realizes corresponding queueing discipline. Rules governing construction of correct matrixes are given for canonical priority matrixes. Residence time for demands of different classes in system, which is the sum of waiting time and service time, is considered as one of the most important characteristics. By introducing extra event method Laplace transforms for these characteristics are obtained, and mathematical dependencies are derived on their basis for calculation of two first moments for corresponding characteristics of demands queueing

  2. Single Layer Extended Release Two-in-One Guaifenesin Matrix Tablet: Formulation Method, Optimization, Release Kinetics Evaluation and Its Comparison with Mucinex® Using Box-Behnken Design.

    Science.gov (United States)

    Morovati, Amirhosein; Ghaffari, Alireza; Erfani Jabarian, Lale; Mehramizi, Ali

    2017-01-01

    Guaifenesin, a highly water-soluble active (50 mg/mL), classified as a BCS class I drug. Owing to its poor flowability and compressibility, formulating tablets especially high-dose one, may be a challenge. Direct compression may not be feasible. Bilayer tablet technology applied to Mucinex®, endures challenges to deliver a robust formulation. To overcome challenges involved in bilayer-tablet manufacturing and powder compressibility, an optimized single layer tablet prepared by a binary mixture (Two-in-one), mimicking the dual drug release character of Mucinex ® was purposed. A 3-factor, 3-level Box-Behnken design was applied to optimize seven considered dependent variables (Release "%" in 1, 2, 4, 6, 8, 10 and 12 h) regarding different levels of independent one (X 1 : Cetyl alcohol, X 2 : Starch 1500 ® , X 3 : HPMC K100M amounts). Two granule portions were prepared using melt and wet granulations, blended together prior to compression. An optimum formulation was obtained (X 1 : 37.10, X 2 : 2, X 3 : 42.49 mg). Desirability function was 0.616. F2 and f1 between release profiles of Mucinex® and the optimum formulation were 74 and 3, respectively. An n-value of about 0.5 for both optimum and Mucinex® formulations showed diffusion (Fickian) control mechanism. However, HPMC K100M rise in 70 mg accompanied cetyl alcohol rise in 60 mg led to first order kinetic (n = 0.6962). The K values of 1.56 represented an identical burst drug releases. Cetyl alcohol and starch 1500 ® modulated guaifenesin release from HPMC K100M matrices, while due to their binding properties, improved its poor flowability and compressibility, too.

  3. Reliability Calculations

    DEFF Research Database (Denmark)

    Petersen, Kurt Erling

    1986-01-01

    Risk and reliability analysis is increasingly being used in evaluations of plant safety and plant reliability. The analysis can be performed either during the design process or during the operation time, with the purpose to improve the safety or the reliability. Due to plant complexity and safety...... and availability requirements, sophisticated tools, which are flexible and efficient, are needed. Such tools have been developed in the last 20 years and they have to be continuously refined to meet the growing requirements. Two different areas of application were analysed. In structural reliability probabilistic...... approaches have been introduced in some cases for the calculation of the reliability of structures or components. A new computer program has been developed based upon numerical integration in several variables. In systems reliability Monte Carlo simulation programs are used especially in analysis of very...

  4. Parallelism in matrix computations

    CERN Document Server

    Gallopoulos, Efstratios; Sameh, Ahmed H

    2016-01-01

    This book is primarily intended as a research monograph that could also be used in graduate courses for the design of parallel algorithms in matrix computations. It assumes general but not extensive knowledge of numerical linear algebra, parallel architectures, and parallel programming paradigms. The book consists of four parts: (I) Basics; (II) Dense and Special Matrix Computations; (III) Sparse Matrix Computations; and (IV) Matrix functions and characteristics. Part I deals with parallel programming paradigms and fundamental kernels, including reordering schemes for sparse matrices. Part II is devoted to dense matrix computations such as parallel algorithms for solving linear systems, linear least squares, the symmetric algebraic eigenvalue problem, and the singular-value decomposition. It also deals with the development of parallel algorithms for special linear systems such as banded ,Vandermonde ,Toeplitz ,and block Toeplitz systems. Part III addresses sparse matrix computations: (a) the development of pa...

  5. Neutrino mass matrix

    International Nuclear Information System (INIS)

    Strobel, E.L.

    1985-01-01

    Given the many conflicting experimental results, examination is made of the neutrino mass matrix in order to determine possible masses and mixings. It is assumed that the Dirac mass matrix for the electron, muon, and tau neutrinos is similar in form to those of the quarks and charged leptons, and that the smallness of the observed neutrino masses results from the Gell-Mann-Ramond-Slansky mechanism. Analysis of masses and mixings for the neutrinos is performed using general structures for the Majorana mass matrix. It is shown that if certain tentative experimental results concerning the neutrino masses and mixing angles are confirmed, significant limitations may be placed on the Majorana mass matrix. The most satisfactory simple assumption concerning the Majorana mass matrix is that it is approximately proportional to the Dirac mass matrix. A very recent experimental neutrino mass result and its implications are discussed. Some general properties of matrices with structure similar to the Dirac mass matrices are discussed

  6. Advanced density matrix renormalization group method for nuclear structure calculations

    Czech Academy of Sciences Publication Activity Database

    Legeza, Ö.; Veis, Libor; Poves, A.; Dukelsky, J.

    2015-01-01

    Roč. 92, č. 5 (2015), 051303 ISSN 0556-2813 Institutional support: RVO:61388955 Keywords : INITIO QUANTUM- CHEMISTRY * GROUP ALGORITHM * SHELL-MODEL Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.146, year: 2015

  7. On calculation of zeta function of integral matrix

    Czech Academy of Sciences Publication Activity Database

    Janáček, Jiří

    2009-01-01

    Roč. 134, č. 1 (2009), s. 49-58 ISSN 0862-7959 R&D Projects: GA AV ČR(CZ) IAA100110502 Institutional research plan: CEZ:AV0Z50110509 Keywords : Epstein zeta function * integral lattice * Riemann theta function Subject RIV: BA - General Mathematics

  8. Wide-gap layered oxychalcogenide semiconductors: Materials, electronic structures and optoelectronic properties

    International Nuclear Information System (INIS)

    Ueda, Kazushige; Hiramatsu, Hidenori; Hirano, Masahiro; Kamiya, Toshio; Hosono, Hideo

    2006-01-01

    Applying the concept of materials design for transparent conductive oxides to layered oxychalcogenides, several p-type and n-type layered oxychalcogenides were proposed as wide-gap semiconductors and their basic optical and electrical properties were examined. The layered oxychalcogenides are composed of ionic oxide layers and covalent chalcogenide layers, which bring wide-gap and conductive properties to these materials, respectively. The electronic structures of the materials were examined by normal/inverse photoemission spectroscopy and energy band calculations. The results of the examinations suggested that these materials possess unique features more than simple wide-gap semiconductors. Namely, the layered oxychalcogenides are considered to be extremely thin quantum wells composed of the oxide and chalcogenide layers or 2D chalcogenide crystals/molecules embedded in an oxide matrix. Observation of step-like absorption edges, large band gap energy and large exciton binding energy demonstrated these features originating from 2D density of states and quantum size effects in these layered materials

  9. Acceleration of intensity-modulated radiotherapy dose calculation by importance sampling of the calculation matrices

    International Nuclear Information System (INIS)

    Thieke, Christian; Nill, Simeon; Oelfke, Uwe; Bortfeld, Thomas

    2002-01-01

    In inverse planning for intensity-modulated radiotherapy, the dose calculation is a crucial element limiting both the maximum achievable plan quality and the speed of the optimization process. One way to integrate accurate dose calculation algorithms into inverse planning is to precalculate the dose contribution of each beam element to each voxel for unit fluence. These precalculated values are stored in a big dose calculation matrix. Then the dose calculation during the iterative optimization process consists merely of matrix look-up and multiplication with the actual fluence values. However, because the dose calculation matrix can become very large, this ansatz requires a lot of computer memory and is still very time consuming, making it not practical for clinical routine without further modifications. In this work we present a new method to significantly reduce the number of entries in the dose calculation matrix. The method utilizes the fact that a photon pencil beam has a rapid radial dose falloff, and has very small dose values for the most part. In this low-dose part of the pencil beam, the dose contribution to a voxel is only integrated into the dose calculation matrix with a certain probability. Normalization with the reciprocal of this probability preserves the total energy, even though many matrix elements are omitted. Three probability distributions were tested to find the most accurate one for a given memory size. The sampling method is compared with the use of a fully filled matrix and with the well-known method of just cutting off the pencil beam at a certain lateral distance. A clinical example of a head and neck case is presented. It turns out that a sampled dose calculation matrix with only 1/3 of the entries of the fully filled matrix does not sacrifice the quality of the resulting plans, whereby the cutoff method results in a suboptimal treatment plan

  10. THERMAL CONDUCTIVITY OF NON-REPOSITORY LITHOSTRATIGRAPHIC LAYERS

    Energy Technology Data Exchange (ETDEWEB)

    R. JONES

    2004-10-22

    This model report addresses activities described in ''Technical Work Plan for: Near-Field Environment and Transport Thermal Properties and Analysis Reports Integration'' (BSC 2004 [DIRS 171708]). The model develops values for thermal conductivity, and its uncertainty, for the nonrepository layers of Yucca Mountain; in addition, the model provides estimates for matrix porosity and dry bulk density for the nonrepository layers. The studied lithostratigraphic units, as identified in the ''Geologic Framework Model'' (GFM 2000) (BSC 2004 [DIRS 170029]), are the Timber Mountain Group, the Tiva Canyon Tuff, the Yucca Mountain Tuff, the Pah Canyon Tuff, the Topopah Spring Tuff (excluding the repository layers), the Calico Hills Formation, the Prow Pass Tuff, the Bullfrog Tuff, and the Tram Tuff. The deepest model units of the GFM (Tund and Paleozoic) are excluded from this study because no data suitable for model input are available. The parameter estimates developed in this report are used as input to various models and calculations that simulate heat transport through the rock mass. Specifically, analysis model reports that use product output from this report are: (1) Drift-scale coupled processes (DST and TH seepage) models; (2) Drift degradation analysis; (3) Multiscale thermohydrologic model; and (4) Ventilation model and analysis report. In keeping with the methodology of the thermal conductivity model for the repository layers in ''Thermal Conductivity of the Potential Repository Horizon'' (BSC 2004 [DIRS 169854]), the Hsu et al. (1995 [DIRS 158073]) three-dimensional (3-D) cubic model (referred to herein as ''the Hsu model'') was used to represent the matrix thermal conductivity as a function of the four parameters (matrix porosity, thermal conductivity of the saturating fluid, thermal conductivity of the solid, and geometric connectivity of the solid). The Hsu model requires input data

  11. THERMAL CONDUCTIVITY OF NON-REPOSITORY LITHOSTRATIGRAPHIC LAYERS

    International Nuclear Information System (INIS)

    R. JONES

    2004-01-01

    This model report addresses activities described in ''Technical Work Plan for: Near-Field Environment and Transport Thermal Properties and Analysis Reports Integration'' (BSC 2004 [DIRS 171708]). The model develops values for thermal conductivity, and its uncertainty, for the nonrepository layers of Yucca Mountain; in addition, the model provides estimates for matrix porosity and dry bulk density for the nonrepository layers. The studied lithostratigraphic units, as identified in the ''Geologic Framework Model'' (GFM 2000) (BSC 2004 [DIRS 170029]), are the Timber Mountain Group, the Tiva Canyon Tuff, the Yucca Mountain Tuff, the Pah Canyon Tuff, the Topopah Spring Tuff (excluding the repository layers), the Calico Hills Formation, the Prow Pass Tuff, the Bullfrog Tuff, and the Tram Tuff. The deepest model units of the GFM (Tund and Paleozoic) are excluded from this study because no data suitable for model input are available. The parameter estimates developed in this report are used as input to various models and calculations that simulate heat transport through the rock mass. Specifically, analysis model reports that use product output from this report are: (1) Drift-scale coupled processes (DST and TH seepage) models; (2) Drift degradation analysis; (3) Multiscale thermohydrologic model; and (4) Ventilation model and analysis report. In keeping with the methodology of the thermal conductivity model for the repository layers in ''Thermal Conductivity of the Potential Repository Horizon'' (BSC 2004 [DIRS 169854]), the Hsu and others (1995 [DIRS 158073]) three-dimensional (3-D) cubic model (referred to herein as ''the Hsu model'') was used to represent the matrix thermal conductivity as a function of the four parameters (matrix porosity, thermal conductivity of the saturating fluid, thermal conductivity of the solid, and geometric connectivity of the solid). The Hsu model requires input data from each test specimen to meet three specific conditions: (1) Known value

  12. Transfer matrix representation for periodic planar media

    Science.gov (United States)

    Parrinello, A.; Ghiringhelli, G. L.

    2016-06-01

    Sound transmission through infinite planar media characterized by in-plane periodicity is faced by exploiting the free wave propagation on the related unit cells. An appropriate through-thickness transfer matrix, relating a proper set of variables describing the acoustic field at the two external surfaces of the medium, is derived by manipulating the dynamic stiffness matrix related to a finite element model of the unit cell. The adoption of finite element models avoids analytical modeling or the simplification on geometry or materials. The obtained matrix is then used in a transfer matrix method context, making it possible to combine the periodic medium with layers of different nature and to treat both hard-wall and semi-infinite fluid termination conditions. A finite sequence of identical sub-layers through the thickness of the medium can be handled within the transfer matrix method, significantly decreasing the computational burden. Transfer matrices obtained by means of the proposed method are compared with analytical or equivalent models, in terms of sound transmission through barriers of different nature.

  13. Characterization of the atmospheric boundary layer from radiosonde ...

    Indian Academy of Sciences (India)

    In this paper, a comparison of two methods for the calculation of the height of atmospheric boundary layer (ABL) ... Boundary layer; GPS sonde; mixed layer height; turbulent flow depth. J. Earth Syst. ..... for her PhD research work. References.

  14. P-matrix approach and three-nucleon problem

    International Nuclear Information System (INIS)

    Babenko, V.A.; Petrov, N.M.; Teneva, G.N.

    1993-01-01

    The paper deals with the P-matrix approach application to the three strongly interacting particles systems description. On the basis of the obtained off-energy-shell scattering amplitude separable expansion in the P-matrix approach the low-energy three-particle quantities were calculated in the case of square-well potential. The results of calculations show good convergence of the calculated three-particle quantities. (author). 12 refs., 1 tab

  15. Hexagonal response matrix using symmetries

    International Nuclear Information System (INIS)

    Gotoh, Y.

    1991-01-01

    A response matrix for use in core calculations for nuclear reactors with hexagonal fuel assemblies is presented. It is based on the incoming currents averaged over the half-surface of a hexagonal node by applying symmetry theory. The boundary conditions of the incoming currents on the half-surface of the node are expressed by a complete set of orthogonal vectors which are constructed from symmetrized functions. The expansion coefficients of the functions are determined by the boundary conditions of incoming currents. (author)

  16. Theoretical evaluation of matrix effects on trapped atomic levels

    International Nuclear Information System (INIS)

    Das, G.P.; Gruen, D.M.

    1986-06-01

    We suggest a theoretical model for calculating the matrix perturbation on the spectra of atoms trapped in rare gas systems. The model requires the ''potential curves'' of the diatomic system consisting of the trapped atom interacting with one from the matrix and relies on the approximation that the total matrix perturbation is a scalar sum of the pairwise interactions with each of the lattice sites. Calculations are presented for the prototype systems Na in Ar. Attempts are made to obtain ab initio estimates of the Jahn-Teller effects for excited states. Comparison is made with our recent Matrix-Isolation Spectroscopic (MIS) data. 10 refs., 3 tabs

  17. Calculating ε'/ε in the standard model

    International Nuclear Information System (INIS)

    Sharpe, S.R.

    1988-01-01

    The ingredients needed in order to calculate ε' and ε are described. Particular emphasis is given to the non-perturbative calculations of matrix elements by lattice methods. The status of the electromagnetic contribution to ε' is reviewed. 15 refs

  18. Patience of matrix games

    DEFF Research Database (Denmark)

    Hansen, Kristoffer Arnsfelt; Ibsen-Jensen, Rasmus; Podolskii, Vladimir V.

    2013-01-01

    For matrix games we study how small nonzero probability must be used in optimal strategies. We show that for image win–lose–draw games (i.e. image matrix games) nonzero probabilities smaller than image are never needed. We also construct an explicit image win–lose game such that the unique optimal...

  19. Matrix comparison, Part 2

    DEFF Research Database (Denmark)

    Schneider, Jesper Wiborg; Borlund, Pia

    2007-01-01

    The present two-part article introduces matrix comparison as a formal means for evaluation purposes in informetric studies such as cocitation analysis. In the first part, the motivation behind introducing matrix comparison to informetric studies, as well as two important issues influencing such c...

  20. Unitarity of CKM Matrix

    CERN Document Server

    Saleem, M

    2002-01-01

    The Unitarity of the CKM matrix is examined in the light of the latest available accurate data. The analysis shows that a conclusive result cannot be derived at present. Only more precise data can determine whether the CKM matrix opens new vistas beyond the standard model or not.

  1. Tunneling current between graphene layers

    OpenAIRE

    Poklonski, Nikolai A.; Siahlo, Andrei I.; Vyrko, Sergey A.; Popov, Andrey M.; Lozovik, Yurii E.

    2013-01-01

    The physical model that allows to calculate the values of the tunneling current be-tween graphene layers is proposed. The tunneling current according to the pro-posed model is proportional to the area of tunneling transition. The calculated value of tunneling conductivity is in qualitative agreement with experimental data.

  2. Mathematical model for choosing the nuclear safe matrix compositions for fissile material immobilization

    International Nuclear Information System (INIS)

    Gorshtein, A.I.; Matyunin, Yu.I.; Poluehktov, P.P.

    2000-01-01

    A mathematical model is proposed for preliminary choice of the nuclear safe matrix compositions for fissile material immobilization. The IBM PC computer software for nuclear safe matrix composition calculations is developed. The limiting concentration of fissile materials in the some used and perspective nuclear safe matrix compositions for radioactive waste immobilization is calculated [ru

  3. Fuzzy risk matrix

    International Nuclear Information System (INIS)

    Markowski, Adam S.; Mannan, M. Sam

    2008-01-01

    A risk matrix is a mechanism to characterize and rank process risks that are typically identified through one or more multifunctional reviews (e.g., process hazard analysis, audits, or incident investigation). This paper describes a procedure for developing a fuzzy risk matrix that may be used for emerging fuzzy logic applications in different safety analyses (e.g., LOPA). The fuzzification of frequency and severity of the consequences of the incident scenario are described which are basic inputs for fuzzy risk matrix. Subsequently using different design of risk matrix, fuzzy rules are established enabling the development of fuzzy risk matrices. Three types of fuzzy risk matrix have been developed (low-cost, standard, and high-cost), and using a distillation column case study, the effect of the design on final defuzzified risk index is demonstrated

  4. Photonic band structures solved by a plane-wave-based transfer-matrix method.

    Science.gov (United States)

    Li, Zhi-Yuan; Lin, Lan-Lan

    2003-04-01

    Transfer-matrix methods adopting a plane-wave basis have been routinely used to calculate the scattering of electromagnetic waves by general multilayer gratings and photonic crystal slabs. In this paper we show that this technique, when combined with Bloch's theorem, can be extended to solve the photonic band structure for 2D and 3D photonic crystal structures. Three different eigensolution schemes to solve the traditional band diagrams along high-symmetry lines in the first Brillouin zone of the crystal are discussed. Optimal rules for the Fourier expansion over the dielectric function and electromagnetic fields with discontinuities occurring at the boundary of different material domains have been employed to accelerate the convergence of numerical computation. Application of this method to an important class of 3D layer-by-layer photonic crystals reveals the superior convergency of this different approach over the conventional plane-wave expansion method.

  5. Photonic band structures solved by a plane-wave-based transfer-matrix method

    International Nuclear Information System (INIS)

    Li Zhiyuan; Lin Lanlan

    2003-01-01

    Transfer-matrix methods adopting a plane-wave basis have been routinely used to calculate the scattering of electromagnetic waves by general multilayer gratings and photonic crystal slabs. In this paper we show that this technique, when combined with Bloch's theorem, can be extended to solve the photonic band structure for 2D and 3D photonic crystal structures. Three different eigensolution schemes to solve the traditional band diagrams along high-symmetry lines in the first Brillouin zone of the crystal are discussed. Optimal rules for the Fourier expansion over the dielectric function and electromagnetic fields with discontinuities occurring at the boundary of different material domains have been employed to accelerate the convergence of numerical computation. Application of this method to an important class of 3D layer-by-layer photonic crystals reveals the superior convergency of this different approach over the conventional plane-wave expansion method

  6. Proton decay matrix elements from lattice QCD

    International Nuclear Information System (INIS)

    Aoki, Yasumichi; Shintani, Eigo

    2012-01-01

    We report on the calculation of the matrix elements of nucleon to pseudoscalar decay through a three quark operator, a part of the low-energy, four-fermion, baryon-number-violating operator originating from grand unified theories. The direct calculation of the form factors using domain-wall fermions on the lattice, incorporating the u, d and s sea-quarks effects yields the results with all the relevant systematic uncertainties controlled for the first time.

  7. t matrix of metallic wire structures

    International Nuclear Information System (INIS)

    Zhan, T. R.; Chui, S. T.

    2014-01-01

    To study the electromagnetic resonance and scattering properties of complex structures of which metallic wire structures are constituents within multiple scattering theory, the t matrix of individual structures is needed. We have recently developed a rigorous and numerically efficient equivalent circuit theory in which retardation effects are taken into account for metallic wire structures. Here, we show how the t matrix can be calculated analytically within this theory. We illustrate our method with the example of split ring resonators. The density of states and cross sections for scattering and absorption are calculated, which are shown to be remarkably enhanced at resonant frequencies. The t matrix serves as the basic building block to evaluate the interaction of wire structures within the framework of multiple scattering theory. This will open the door to efficient design and optimization of assembly of wire structures

  8. Experimental investigation of copper matrix longitudinal resistance in a composite Nb-Ti wire

    International Nuclear Information System (INIS)

    Gubkin, I.N.; Kozlenkova, N.I.; Nikulin, A.D.; Polikarpova, M.V.; Filkin, V.Ya.

    1994-01-01

    The longitudinal resistance of multifilamentary superconducting wires is among the major parameters used in design and optimization of superconducting magnetic systems. To enhance the conductivity of the copper matrix, it is made of pipes and rods of enhanced quality copper produced by electron beam melting (resistance ratio between two temperatures, 295 K and 4.2 K, R 295 /R 4.2 > 200). Yet for readily obtainable conductors this parameter is much lower. The reduction of the copper-matrix electrical conductivity may be attributed to wire-production technology involving processes such as extrusion, drawing and intermediate thermal processing, as well as to the size effect. Copper-matrix longitudinal resistance was studied as a function of wire diameter on specimens of multifilamentary Nb-Ti wire with filaments coated by a Nb layer. Experimental results are compared with the Sondheimer calculations for a monofilament conductor as well as with the Gavalloni calculations for an ideal wire with hexagonally located filaments. It has been shown that the best fit with the experiment is provided by the Sondheimer approximation. Comparison of the results of this work with other authors' data obtained for the specimens with no niobium barrier, allows the authors to single out the influence of a pure size effect and diffusion of Ti on the resistivity

  9. Excited waves in shear layers

    Science.gov (United States)

    Bechert, D. W.

    1982-01-01

    The generation of instability waves in free shear layers is investigated. The model assumes an infinitesimally thin shear layer shed from a semi-infinite plate which is exposed to sound excitation. The acoustical shear layer excitation by a source further away from the plate edge in the downstream direction is very weak while upstream from the plate edge the excitation is relatively efficient. A special solution is given for the source at the plate edge. The theory is then extended to two streams on both sides of the shear layer having different velocities and densities. Furthermore, the excitation of a shear layer in a channel is calculated. A reference quantity is found for the magnitude of the excited instability waves. For a comparison with measurements, numerical computations of the velocity field outside the shear layer were carried out.

  10. One-dimensional magnetophotonic crystals with magnetooptical double layers

    International Nuclear Information System (INIS)

    Berzhansky, V. N.; Shaposhnikov, A. N.; Prokopov, A. R.; Karavainikov, A. V.; Mikhailova, T. V.; Lukienko, I. N.; Kharchenko, Yu. N.; Golub, V. O.; Salyuk, O. Yu.; Belotelov, V. I.

    2016-01-01

    One-dimensional magnetophotonic microcavity crystals with nongarnet dielectric mirrors are created and investigated. The defect layers in the magnetophotonic crystals are represented by two bismuth-substituted yttrium iron garnet Bi:YIG layers with various bismuth contents in order to achieve a high magnetooptical response of the crystals. The parameters of the magnetophotonic crystal layers are optimized by numerical solution of the Maxwell equations by the transfer matrix method to achieve high values of Faraday rotation angle Θ F and magnetooptical Q factor. The calculated and experimental data agree well with each other. The maximum values of Θ F =–20.6°, Q = 8.1° at a gain t = 16 are obtained for magnetophotonic crystals with m = 7 pairs of layers in Bragg mirrors, and the parameters obtained for crystals with m = 4 and t = 8.5 are Θ F =–12.5° and Q = 14.3°. It is shown that, together with all-garnet and multimicrocavities magnetophotonic crystals, such structures have high magnetooptical characteristics.

  11. One-dimensional magnetophotonic crystals with magnetooptical double layers

    Energy Technology Data Exchange (ETDEWEB)

    Berzhansky, V. N., E-mail: v.n.berzhansky@gmail.com; Shaposhnikov, A. N.; Prokopov, A. R.; Karavainikov, A. V.; Mikhailova, T. V. [V.I. Vernadsky Crimean Federal University (Russian Federation); Lukienko, I. N.; Kharchenko, Yu. N., E-mail: kharcenko@ilt.kharkov.ua [National Academy of Sciences of Ukraine, Verkin Institute for Low Temperature Physics and Engineering (Ukraine); Golub, V. O., E-mail: v-o-golub@yahoo.com; Salyuk, O. Yu. [National Academy of Sciences of Ukraine, Institute of Magnetism (Ukraine); Belotelov, V. I., E-mail: belotelov@physics.msu.ru [Russian Quantum Center (Russian Federation)

    2016-11-15

    One-dimensional magnetophotonic microcavity crystals with nongarnet dielectric mirrors are created and investigated. The defect layers in the magnetophotonic crystals are represented by two bismuth-substituted yttrium iron garnet Bi:YIG layers with various bismuth contents in order to achieve a high magnetooptical response of the crystals. The parameters of the magnetophotonic crystal layers are optimized by numerical solution of the Maxwell equations by the transfer matrix method to achieve high values of Faraday rotation angle Θ{sub F} and magnetooptical Q factor. The calculated and experimental data agree well with each other. The maximum values of Θ{sub F} =–20.6°, Q = 8.1° at a gain t = 16 are obtained for magnetophotonic crystals with m = 7 pairs of layers in Bragg mirrors, and the parameters obtained for crystals with m = 4 and t = 8.5 are Θ{sub F} =–12.5° and Q = 14.3°. It is shown that, together with all-garnet and multimicrocavities magnetophotonic crystals, such structures have high magnetooptical characteristics.

  12. Full-Wave Analysis of Microstrip Antennas in Three-Layered Spherical Media

    Directory of Open Access Journals (Sweden)

    Tao Yu

    2013-01-01

    Full Text Available A model of three-layered spherical microstrip antenna has been analyzed based on Rao-Wilton-Glisson (RWG triangular basis functions using mixed potential integral equation (MPIE. Firstly, the model of antenna and the dyadic Green’s function in spherical microstrip antennas are given at the beginning of this paper. Then, due to the infinite series convergence problem, asymptotic extraction approach is presented to accelerate the Green’s functions convergence speed when source and field points are located in the same layer and different layers. The convergence speed can be accelerated observably by using this method. Finally, in order to simplify impedance matrix elements calculation at the junction of the probe and patch, a novel division fashion of pair of triangles is adopted in this paper. The input impedance result obtained shows the validity and effectiveness of the analysis method comparing with published data.

  13. Stability of mixing layers

    Science.gov (United States)

    Tam, Christopher; Krothapalli, A

    1993-01-01

    The research program for the first year of this project (see the original research proposal) consists of developing an explicit marching scheme for solving the parabolized stability equations (PSE). Performing mathematical analysis of the computational algorithm including numerical stability analysis and the determination of the proper boundary conditions needed at the boundary of the computation domain are implicit in the task. Before one can solve the parabolized stability equations for high-speed mixing layers, the mean flow must first be found. In the past, instability analysis of high-speed mixing layer has mostly been performed on mean flow profiles calculated by the boundary layer equations. In carrying out this project, it is believed that the boundary layer equations might not give an accurate enough nonparallel, nonlinear mean flow needed for parabolized stability analysis. A more accurate mean flow can, however, be found by solving the parabolized Navier-Stokes equations. The advantage of the parabolized Navier-Stokes equations is that its accuracy is consistent with the PSE method. Furthermore, the method of solution is similar. Hence, the major part of the effort of the work of this year has been devoted to the development of an explicit numerical marching scheme for the solution of the Parabolized Navier-Stokes equation as applied to the high-seed mixing layer problem.

  14. Influence of Fuel-Matrix Interaction on the Deformation of U-Mo Dispersion Fuel

    Energy Technology Data Exchange (ETDEWEB)

    Ryu, Ho Jin [Korea Advanced Institute of Science and Technology, Daejeon (Korea, Republic of); Kim, Yeon Soo [Argonne National Laboratory, Chicago (United States)

    2014-05-15

    In order to predict the fuel plate failure leading to breakaway swelling in the meat, an understanding of the effects of the fuel-matrix interaction behavior on the deformation of fuel meat is necessary. However, the effects of IL formation on the development of breakaway swelling have not been studied thoroughly. A mechanism that explains large pore growth that leads to breakaway swelling has not been included in the existing fuel performance models. In this study, the effect of the fuel-matrix interaction on large interfacial porosity development at the IL-Al interface is analyzed using both mechanistic correlations and observations from the post-irradiation examination results of U-Mo Dispersion fuels. The effects of fuel-matrix interaction on the fuel performance of U-Mo/Al Dispersion fuel were investigated. Fuel-matrix interaction bears the causes for breakaway swelling that can lead to a fuel failure under a high-power irradiation condition. Fission gas atoms are released from U-Mo particles to the interaction layer via diffusion and recoil. The fission gases released from the U-Mo and produced in the ILs are further released to the IL-Al interface by diffusion in the IL and recoil. Large pore formation at the IL-Al interface is attributed to the active diffusion of fission gas atoms in the ILs and coalescence between the small bubbles there. A model calculation showed that IL growth increases the probability of forming a breakaway swelling condition. ILs are connected to each other and the Al matrix decreases as ILs grow. When more ILs are interconnected, breakaway swelling can occur when the effective stress from the fission gas pressure in the IL-Al interfacial pore becomes larger than the yield strength of the Al matrix.

  15. Matrix Metalloproteinase Enzyme Family

    Directory of Open Access Journals (Sweden)

    Ozlem Goruroglu Ozturk

    2013-04-01

    Full Text Available Matrix metalloproteinases play an important role in many biological processes such as embriogenesis, tissue remodeling, wound healing, and angiogenesis, and in some pathological conditions such as atherosclerosis, arthritis and cancer. Currently, 24 genes have been identified in humans that encode different groups of matrix metalloproteinase enzymes. This review discuss the members of the matrix metalloproteinase family and their substrate specificity, structure, function and the regulation of their enzyme activity by tissue inhibitors. [Archives Medical Review Journal 2013; 22(2.000: 209-220

  16. Matrix groups for undergraduates

    CERN Document Server

    Tapp, Kristopher

    2005-01-01

    Matrix groups touch an enormous spectrum of the mathematical arena. This textbook brings them into the undergraduate curriculum. It makes an excellent one-semester course for students familiar with linear and abstract algebra and prepares them for a graduate course on Lie groups. Matrix Groups for Undergraduates is concrete and example-driven, with geometric motivation and rigorous proofs. The story begins and ends with the rotations of a globe. In between, the author combines rigor and intuition to describe basic objects of Lie theory: Lie algebras, matrix exponentiation, Lie brackets, and maximal tori.

  17. Elementary matrix theory

    CERN Document Server

    Eves, Howard

    1980-01-01

    The usefulness of matrix theory as a tool in disciplines ranging from quantum mechanics to psychometrics is widely recognized, and courses in matrix theory are increasingly a standard part of the undergraduate curriculum.This outstanding text offers an unusual introduction to matrix theory at the undergraduate level. Unlike most texts dealing with the topic, which tend to remain on an abstract level, Dr. Eves' book employs a concrete elementary approach, avoiding abstraction until the final chapter. This practical method renders the text especially accessible to students of physics, engineeri

  18. Layered materials

    Science.gov (United States)

    Johnson, David; Clarke, Simon; Wiley, John; Koumoto, Kunihito

    2014-06-01

    Layered compounds, materials with a large anisotropy to their bonding, electrical and/or magnetic properties, have been important in the development of solid state chemistry, physics and engineering applications. Layered materials were the initial test bed where chemists developed intercalation chemistry that evolved into the field of topochemical reactions where researchers are able to perform sequential steps to arrive at kinetically stable products that cannot be directly prepared by other approaches. Physicists have used layered compounds to discover and understand novel phenomena made more apparent through reduced dimensionality. The discovery of charge and spin density waves and more recently the remarkable discovery in condensed matter physics of the two-dimensional topological insulating state were discovered in two-dimensional materials. The understanding developed in two-dimensional materials enabled subsequent extension of these and other phenomena into three-dimensional materials. Layered compounds have also been used in many technologies as engineers and scientists used their unique properties to solve challenging technical problems (low temperature ion conduction for batteries, easy shear planes for lubrication in vacuum, edge decorated catalyst sites for catalytic removal of sulfur from oil, etc). The articles that are published in this issue provide an excellent overview of the spectrum of activities that are being pursued, as well as an introduction to some of the most established achievements in the field. Clusters of papers discussing thermoelectric properties, electronic structure and transport properties, growth of single two-dimensional layers, intercalation and more extensive topochemical reactions and the interleaving of two structures to form new materials highlight the breadth of current research in this area. These papers will hopefully serve as a useful guideline for the interested reader to different important aspects in this field and

  19. Performance assessment of the disposal of vitrified high-level waste in a clay layer

    International Nuclear Information System (INIS)

    Mallants, Dirk; Marivoet, Jan; Sillen, Xavier

    2001-01-01

    Deep disposal is considered a safe solution to the management of high-level radioactive waste. The safety is usually demonstrated by means of a performance assessment. This paper discusses the methodological aspects and some of the results obtained for the performance assessment of the disposal of vitrified high-level waste in a clay layer in Belgium. The calculations consider radionuclide migration through the following multi-barrier components, all of which contribute to the overall safety: (1) engineered barriers and the host clay layer, (2) overlying aquifer, and (3) biosphere. The interfaces between aquifers and biosphere are limited to the well and river pathway. Results of the performance assessment calculations are given in terms of the time evolution of the dose rates of the most important fission and activation products and actinides. The role of the glass matrix in the overall performance of the repository is also discussed

  20. Optimization of sound absorbing performance for gradient multi-layer-assembled sintered fibrous absorbers

    Science.gov (United States)

    Zhang, Bo; Zhang, Weiyong; Zhu, Jian

    2012-04-01

    The transfer matrix method, based on plane wave theory, of multi-layer equivalent fluid is employed to evaluate the sound absorbing properties of two-layer-assembled and three-layer-assembled sintered fibrous sheets (generally regarded as a kind of compound absorber or structures). Two objective functions which are more suitable for the optimization of sound absorption properties of multi-layer absorbers within the wider frequency ranges are developed and the optimized results of using two objective functions are also compared with each other. It is found that using the two objective functions, especially the second one, may be more helpful to exert the sound absorbing properties of absorbers at lower frequencies to the best of their abilities. Then the calculation and optimization of sound absorption properties of multi-layer-assembled structures are performed by developing a simulated annealing genetic arithmetic program and using above-mentioned objective functions. Finally, based on the optimization in this work the thoughts of the gradient design over the acoustic parameters- the porosity, the tortuosity, the viscous and thermal characteristic lengths and the thickness of each samples- of porous metals are put forth and thereby some useful design criteria upon the acoustic parameters of each layer of porous fibrous metals are given while applying the multi-layer-assembled compound absorbers in noise control engineering.

  1. MERSENNE AND HADAMARD MATRICES CALCULATION BY SCARPIS METHOD

    Directory of Open Access Journals (Sweden)

    N. A. Balonin

    2014-05-01

    Full Text Available Purpose. The paper deals with the problem of basic generalizations of Hadamard matrices associated with maximum determinant matrices or not optimal by determinant matrices with orthogonal columns (weighing matrices, Mersenne and Euler matrices, ets.; calculation methods for the quasi-orthogonal local maximum determinant Mersenne matrices are not studied enough sufficiently. The goal of this paper is to develop the theory of Mersenne and Hadamard matrices on the base of generalized Scarpis method research. Methods. Extreme solutions are found in general by minimization of maximum for absolute values of the elements of studied matrices followed by their subsequent classification according to the quantity of levels and their values depending on orders. Less universal but more effective methods are based on structural invariants of quasi-orthogonal matrices (Silvester, Paley, Scarpis methods, ets.. Results. Generalizations of Hadamard and Belevitch matrices as a family of quasi-orthogonal matrices of odd orders are observed; they include, in particular, two-level Mersenne matrices. Definitions of section and layer on the set of generalized matrices are proposed. Calculation algorithms for matrices of adjacent layers and sections by matrices of lower orders are described. Approximation examples of the Belevitch matrix structures up to 22-nd critical order by Mersenne matrix of the third order are given. New formulation of the modified Scarpis method to approximate Hadamard matrices of high orders by lower order Mersenne matrices is proposed. Williamson method is described by example of one modular level matrices approximation by matrices with a small number of levels. Practical relevance. The efficiency of developing direction for the band-pass filters creation is justified. Algorithms for Mersenne matrices design by Scarpis method are used in developing software of the research program complex. Mersenne filters are based on the suboptimal by

  2. TECHNOLOGY AND ANALYSIS DEVELOPMENT OF STOMATOLOGICAL MATRIX SYSTEM OF MULTIFUNCTIONAL ACTION DELIVERY

    Directory of Open Access Journals (Sweden)

    T. F. Marinina

    2014-01-01

    Full Text Available Timeliness of double-layer matrix system (of stomatological medicated films with antiinflammatory, local anesthetic, regenerative, anti-edematous action was shown. One layer of the system includes lidocaine hydrochloride and kalanchoe sap, another contains furacilin and urea. The best possible polymer carriers of preparations under study which provide their sufficient release from matrix system. Signified antimicrobic activity of double-layer system and osmotic activity were established. Double-layer matrix systems offered may be used in stomatology with for treatment and preventive measures of different diseases of parodontium tissues

  3. Hacking the Matrix.

    Science.gov (United States)

    Czerwinski, Michael; Spence, Jason R

    2017-01-05

    Recently in Nature, Gjorevski et al. (2016) describe a fully defined synthetic hydrogel that mimics the extracellular matrix to support in vitro growth of intestinal stem cells and organoids. The hydrogel allows exquisite control over the chemical and physical in vitro niche and enables identification of regulatory properties of the matrix. Copyright © 2017 Elsevier Inc. All rights reserved.

  4. The Matrix Organization Revisited

    DEFF Research Database (Denmark)

    Gattiker, Urs E.; Ulhøi, John Parm

    1999-01-01

    This paper gives a short overview of matrix structure and technology management. It outlines some of the characteristics and also points out that many organizations may actualy be hybrids (i.e. mix several ways of organizing to allocate resorces effectively).......This paper gives a short overview of matrix structure and technology management. It outlines some of the characteristics and also points out that many organizations may actualy be hybrids (i.e. mix several ways of organizing to allocate resorces effectively)....

  5. The Exopolysaccharide Matrix

    Science.gov (United States)

    Koo, H.; Falsetta, M.L.; Klein, M.I.

    2013-01-01

    Many infectious diseases in humans are caused or exacerbated by biofilms. Dental caries is a prime example of a biofilm-dependent disease, resulting from interactions of microorganisms, host factors, and diet (sugars), which modulate the dynamic formation of biofilms on tooth surfaces. All biofilms have a microbial-derived extracellular matrix as an essential constituent. The exopolysaccharides formed through interactions between sucrose- (and starch-) and Streptococcus mutans-derived exoenzymes present in the pellicle and on microbial surfaces (including non-mutans) provide binding sites for cariogenic and other organisms. The polymers formed in situ enmesh the microorganisms while forming a matrix facilitating the assembly of three-dimensional (3D) multicellular structures that encompass a series of microenvironments and are firmly attached to teeth. The metabolic activity of microbes embedded in this exopolysaccharide-rich and diffusion-limiting matrix leads to acidification of the milieu and, eventually, acid-dissolution of enamel. Here, we discuss recent advances concerning spatio-temporal development of the exopolysaccharide matrix and its essential role in the pathogenesis of dental caries. We focus on how the matrix serves as a 3D scaffold for biofilm assembly while creating spatial heterogeneities and low-pH microenvironments/niches. Further understanding on how the matrix modulates microbial activity and virulence expression could lead to new approaches to control cariogenic biofilms. PMID:24045647

  6. N=2 3d-matrix integral with Myers term

    International Nuclear Information System (INIS)

    Tomino, Dan

    2004-01-01

    An exact matrix integral is evaluated for a 2x2 3-dimensional matrix model with Myers term. We derive weak and strong coupling expansions of the effective action. We also calculate the expectation values of the quadratic and cubic operators. Implications for non-commutative gauge theory on fuzzy sphere are discussed. (author)

  7. Statistical Origin of Black Hole Entropy in Matrix Theory

    International Nuclear Information System (INIS)

    Lowe, D.A.

    1998-01-01

    The statistical entropy of black holes in matrix theory is considered. Assuming matrix theory is the discretized light-cone quantization of a theory with eleven-dimensional Lorentz invariance, we map the counting problem onto the original Gibbons-Hawking calculations of the thermodynamic entropy. copyright 1998 The American Physical Society

  8. Hierarchy of Poisson brackets for elements of a scattering matrix

    International Nuclear Information System (INIS)

    Konopelchenko, B.G.; Dubrovsky, V.G.

    1984-01-01

    The infinite family of Poisson brackets [Ssub(i1k1) (lambda 1 ), Ssub(i2k2) (lambda 2 )]sub(n) (n=0, 1, 2, ...) between the elements of a scattering matrix is calculated for the linear matrix spectral problem. (orig.)

  9. Analytic vibration-rotational matrix elements for diatomic molecules

    International Nuclear Information System (INIS)

    Bouanich, J.P.

    1987-01-01

    The vibration-rotational matrix elements for infrared or Raman transitions vJ → v'J' of diatomic molecules are calculated for powers of the reduced displacement X from parameters of the Dunham potential-energy function. (orig.)

  10. Normalization Of Thermal-Radiation Form-Factor Matrix

    Science.gov (United States)

    Tsuyuki, Glenn T.

    1994-01-01

    Report describes algorithm that adjusts form-factor matrix in TRASYS computer program, which calculates intraspacecraft radiative interchange among various surfaces and environmental heat loading from sources such as sun.

  11. Tokamak plasma boundary layer model

    International Nuclear Information System (INIS)

    Volkov, T.F.; Kirillov, V.D.

    1983-01-01

    A model has been developed for the limiter layer and for the boundary region of the plasma column in a tokamak to facilitate analytic calculations of the thickness of the limiter layers, the profiles and boundary values of the temperature and the density under various conditions, and the difference between the electron and ion temperatures. This model can also be used to analyze the recycling of neutrals, the energy and particle losses to the wall and the limiter, and other characteristics

  12. Whitby Mudstone, flow from matrix to fractures

    Science.gov (United States)

    Houben, Maartje; Hardebol, Nico; Barnhoorn, Auke; Boersma, Quinten; Peach, Colin; Bertotti, Giovanni; Drury, Martyn

    2016-04-01

    Fluid flow from matrix to well in shales would be faster if we account for the duality of the permeable medium considering a high permeable fracture network together with a tight matrix. To investigate how long and how far a gas molecule would have to travel through the matrix until it reaches an open connected fracture we investigated the permeability of the Whitby Mudstone (UK) matrix in combination with mapping the fracture network present in the current outcrops of the Whitby Mudstone at the Yorkshire coast. Matrix permeability was measured perpendicular to the bedding using a pressure step decay method on core samples and permeability values are in the microdarcy range. The natural fracture network present in the pavement shows a connected network with dominant NS and EW strikes, where the NS fractures are the main fracture set with an orthogonal fracture set EW. Fracture spacing relations in the pavements show that the average distance to the nearest fracture varies between 7 cm (EW) and 14 cm (NS), where 90% of the matrix is 30 cm away from the nearest fracture. By making some assumptions like; fracture network at depth is similar to what is exposed in the current pavements and open to flow, fracture network is at hydrostatic pressure at 3 km depth, overpressure between matrix and fractures is 10% and a matrix permeability perpendicular to the bedding of 0.1 microdarcy, we have calculated the time it takes for a gas molecule to travel to the nearest fracture. These input values give travel times up to 8 days for a distance of 14 cm. If the permeability is changed to 1 nanodarcy or 10 microdarcy travel times change to 2.2 years or 2 hours respectively.

  13. Matrix Information Geometry

    CERN Document Server

    Bhatia, Rajendra

    2013-01-01

    This book is an outcome of the Indo-French Workshop on Matrix Information Geometries (MIG): Applications in Sensor and Cognitive Systems Engineering, which was held in Ecole Polytechnique and Thales Research and Technology Center, Palaiseau, France, in February 23-25, 2011. The workshop was generously funded by the Indo-French Centre for the Promotion of Advanced Research (IFCPAR).  During the event, 22 renowned invited french or indian speakers gave lectures on their areas of expertise within the field of matrix analysis or processing. From these talks, a total of 17 original contribution or state-of-the-art chapters have been assembled in this volume. All articles were thoroughly peer-reviewed and improved, according to the suggestions of the international referees. The 17 contributions presented  are organized in three parts: (1) State-of-the-art surveys & original matrix theory work, (2) Advanced matrix theory for radar processing, and (3) Matrix-based signal processing applications.  

  14. Polymer-Layer Silicate Nanocomposites

    DEFF Research Database (Denmark)

    Potarniche, Catalina-Gabriela

    Nowadays, some of the material challenges arise from a performance point of view as well as from recycling and biodegradability. Concerning these aspects, the development of polymer layered silicate nanocomposites can provide possible solutions. This study investigates how to obtain polymer layered...... with a spectacular improvement up to 300 % in impact strength were obtained. In the second part of this study, layered silicate bio-nanomaterials were obtained starting from natural compounds and taking into consideration their biocompatibility properties. These new materials may be used for drug delivery systems...... and as biomaterials due to their high biocompatible properties, and because they have the advantage of being biodegradable. The intercalation process of natural compounds within silicate platelets was investigated. By uniform dispersing of binary nanohybrids in a collagen matrix, nanocomposites with intercalated...

  15. Rapid, nondestructive estimation of surface polymer layer thickness using attenuated total reflection fourier transform infrared (ATR FT-IR) spectroscopy and synthetic spectra derived from optical principles.

    Science.gov (United States)

    Weinstock, B André; Guiney, Linda M; Loose, Christopher

    2012-11-01

    We have developed a rapid, nondestructive analytical method that estimates the thickness of a surface polymer layer with high precision but unknown accuracy using a single attenuated total reflection Fourier transform infrared (ATR FT-IR) measurement. Because the method is rapid, nondestructive, and requires no sample preparation, it is ideal as a process analytical technique. Prior to implementation, the ATR FT-IR spectrum of the substrate layer pure component and the ATR FT-IR and real refractive index spectra of the surface layer pure component must be known. From these three input spectra a synthetic mid-infrared spectral matrix of surface layers 0 nm to 10,000 nm thick on substrate is created de novo. A minimum statistical distance match between a process sample's ATR FT-IR spectrum and the synthetic spectral matrix provides the thickness of that sample. We show that this method can be used to successfully estimate the thickness of polysulfobetaine surface modification, a hydrated polymeric surface layer covalently bonded onto a polyetherurethane substrate. A database of 1850 sample spectra was examined. Spectrochemical matrix-effect unknowns, such as the nonuniform and molecularly novel polysulfobetaine-polyetherurethane interface, were found to be minimal. A partial least squares regression analysis of the database spectra versus their thicknesses as calculated by the method described yielded an estimate of precision of ±52 nm.

  16. 2016 MATRIX annals

    CERN Document Server

    Praeger, Cheryl; Tao, Terence

    2018-01-01

    MATRIX is Australia’s international, residential mathematical research institute. It facilitates new collaborations and mathematical advances through intensive residential research programs, each lasting 1-4 weeks. This book is a scientific record of the five programs held at MATRIX in its first year, 2016: Higher Structures in Geometry and Physics (Chapters 1-5 and 18-21); Winter of Disconnectedness (Chapter 6 and 22-26); Approximation and Optimisation (Chapters 7-8); Refining C*-Algebraic Invariants for Dynamics using KK-theory (Chapters 9-13); Interactions between Topological Recursion, Modularity, Quantum Invariants and Low-dimensional Topology (Chapters 14-17 and 27). The MATRIX Scientific Committee selected these programs based on their scientific excellence and the participation rate of high-profile international participants. Each program included ample unstructured time to encourage collaborative research; some of the longer programs also included an embedded conference or lecture series. The artic...

  17. Matrix interdiction problem

    Energy Technology Data Exchange (ETDEWEB)

    Pan, Feng [Los Alamos National Laboratory; Kasiviswanathan, Shiva [Los Alamos National Laboratory

    2010-01-01

    In the matrix interdiction problem, a real-valued matrix and an integer k is given. The objective is to remove k columns such that the sum over all rows of the maximum entry in each row is minimized. This combinatorial problem is closely related to bipartite network interdiction problem which can be applied to prioritize the border checkpoints in order to minimize the probability that an adversary can successfully cross the border. After introducing the matrix interdiction problem, we will prove the problem is NP-hard, and even NP-hard to approximate with an additive n{gamma} factor for a fixed constant {gamma}. We also present an algorithm for this problem that achieves a factor of (n-k) mUltiplicative approximation ratio.

  18. Dynamic Matrix Rank

    DEFF Research Database (Denmark)

    Frandsen, Gudmund Skovbjerg; Frandsen, Peter Frands

    2009-01-01

    We consider maintaining information about the rank of a matrix under changes of the entries. For n×n matrices, we show an upper bound of O(n1.575) arithmetic operations and a lower bound of Ω(n) arithmetic operations per element change. The upper bound is valid when changing up to O(n0.575) entries...... in a single column of the matrix. We also give an algorithm that maintains the rank using O(n2) arithmetic operations per rank one update. These bounds appear to be the first nontrivial bounds for the problem. The upper bounds are valid for arbitrary fields, whereas the lower bound is valid for algebraically...... closed fields. The upper bound for element updates uses fast rectangular matrix multiplication, and the lower bound involves further development of an earlier technique for proving lower bounds for dynamic computation of rational functions....

  19. MATLAB matrix algebra

    CERN Document Server

    Pérez López, César

    2014-01-01

    MATLAB is a high-level language and environment for numerical computation, visualization, and programming. Using MATLAB, you can analyze data, develop algorithms, and create models and applications. The language, tools, and built-in math functions enable you to explore multiple approaches and reach a solution faster than with spreadsheets or traditional programming languages, such as C/C++ or Java. MATLAB Matrix Algebra introduces you to the MATLAB language with practical hands-on instructions and results, allowing you to quickly achieve your goals. Starting with a look at symbolic and numeric variables, with an emphasis on vector and matrix variables, you will go on to examine functions and operations that support vectors and matrices as arguments, including those based on analytic parent functions. Computational methods for finding eigenvalues and eigenvectors of matrices are detailed, leading to various matrix decompositions. Applications such as change of bases, the classification of quadratic forms and ...

  20. Single-particle density matrix of liquid 4He

    International Nuclear Information System (INIS)

    Vakarchuk, I.A.

    2008-01-01

    The density single-particle matrix in the coordinate notation was calculated based on the expression for the interacting Bose-particle N system density matrix. Under the low temperatures the mentioned matrix in the first approximation enables to reproduce the Bogoliubov theory results. In the classical terms the mentioned theory enables to reproduce the results of the theory of the classical fluids in the approximation of the chaotic phases. On the basis of the density single-particle matrix one managed to obtain the function of the pulse distribution of the particles, the Bose-liquid average kinetic energy, and to study the Bose-Einstein condensation phenomenon [ru

  1. The S-matrix of superstring field theory

    International Nuclear Information System (INIS)

    Konopka, Sebastian

    2015-01-01

    We show that the classical S-matrix calculated from the recently proposed superstring field theories give the correct perturbative S-matrix. In the proof we exploit the fact that the vertices are obtained by a field redefinition in the large Hilbert space. The result extends to include the NS-NS subsector of type II superstring field theory and the recently found equations of motions for the Ramond fields. In addition, our proof implies that the S-matrix obtained from Berkovits’ WZW-like string field theory then agrees with the perturbative S-matrix to all orders.

  2. Elementary matrix algebra

    CERN Document Server

    Hohn, Franz E

    2012-01-01

    This complete and coherent exposition, complemented by numerous illustrative examples, offers readers a text that can teach by itself. Fully rigorous in its treatment, it offers a mathematically sound sequencing of topics. The work starts with the most basic laws of matrix algebra and progresses to the sweep-out process for obtaining the complete solution of any given system of linear equations - homogeneous or nonhomogeneous - and the role of matrix algebra in the presentation of useful geometric ideas, techniques, and terminology.Other subjects include the complete treatment of the structur

  3. The finite element response Matrix method

    International Nuclear Information System (INIS)

    Nakata, H.; Martin, W.R.

    1983-01-01

    A new method for global reactor core calculations is described. This method is based on a unique formulation of the response matrix method, implemented with a higher order finite element method. The unique aspects of this approach are twofold. First, there are two levels to the overall calculational scheme: the local or assembly level and the global or core level. Second, the response matrix scheme, which is formulated at both levels, consists of two separate response matrices rather than one response matrix as is generally the case. These separate response matrices are seen to be quite beneficial for the criticality eigenvalue calculation, because they are independent of k /SUB eff/. The response matrices are generated from a Galerkin finite element solution to the weak form of the diffusion equation, subject to an arbitrary incoming current and an arbitrary distributed source. Calculational results are reported for two test problems, the two-dimensional International Atomic Energy Agency benchmark problem and a two-dimensional pressurized water reactor test problem (Biblis reactor), and they compare well with standard coarse mesh methods with respect to accuracy and efficiency. Moreover, the accuracy (and capability) is comparable to fine mesh for a fraction of the computational cost. Extension of the method to treat heterogeneous assemblies and spatial depletion effects is discussed

  4. Characteristics of hot-pressed fiber-reinforced ceramics with SiC matrix

    Science.gov (United States)

    Miyoshi, Tadahiko; Kodama, Hironori; Sakamoto, Hiroshi; Goto, Akihiro; Iijima, Shiroo

    1989-11-01

    Silicon carbide ceramics’ matrix composites with SiC or C filaments were fabricated through hot pressing, and the effects of the filament pullout on their fracture toughness were experimentally investigated. The C-rich coating layers on the SiC filaments were found to have a significant effect on the frictional stress at the filament/matrix interfaces, through assising the filamet pullout from the matrix. Although the coating layers were apt to burn out in the sintering process of SiC matrix compposites, a small addition of carbon to the raw materials was found to be effective for the retention of the layers on the fibers, thus increasing the fracture toughness of the composites. The fracture toughness of the C filament/SiC matrix composite increased with temperature due to the larger interfacial frictional stress at higher temperatures, because of the higher thermal expansion of the filament in the radial direction than that of the matrix.

  5. Global unitary fixing and matrix-valued correlations in matrix models

    International Nuclear Information System (INIS)

    Adler, Stephen L.; Horwitz, Lawrence P.

    2003-01-01

    We consider the partition function for a matrix model with a global unitary invariant energy function. We show that the averages over the partition function of global unitary invariant trace polynomials of the matrix variables are the same when calculated with any choice of a global unitary fixing, while averages of such polynomials without a trace define matrix-valued correlation functions, that depend on the choice of unitary fixing. The unitary fixing is formulated within the standard Faddeev-Popov framework, in which the squared Vandermonde determinant emerges as a factor of the complete Faddeev-Popov determinant. We give the ghost representation for the FP determinant, and the corresponding BRST invariance of the unitary-fixed partition function. The formalism is relevant for deriving Ward identities obeyed by matrix-valued correlation functions

  6. Dielectric matrix, dynamical matrix and phonon dispersion in hcp transition metal scandium

    International Nuclear Information System (INIS)

    Singh, Joginder; Singh, Natthi; Prakash, S.

    1976-01-01

    Complete dielectric matrix is evaluated for hcp transition metal scandium using the non-interacting s- and d-band model. The local field corrections which are consequence of the non-diagonal part of the dielectric matrix are calculated explicitly. The free electron approximation is used for the s-electrons and the simple tight-binding approximation is used for the d-electrons. The theory developed by Singh and others is used to invert the dielectric matrix and the explicit expressions for the dynamical matrix are obtained. The phonon dispersion relations are investigated by using the renormalized Animalu transition metal model potential (TMMP) for bare ion potential. The contribution due to non-central forces which arise due to local fields is found to be 20%. The results are found in resonably good agreement with the experimental values. (author)

  7. Modified geometry three-layered tablet as a platform for class II ...

    African Journals Online (AJOL)

    shape tablet composed of a core layer matrix made mainly of the enteric polymer hydroxypropyl methylcellulose acetate succinate and two barrier layers on either sides made of ethylcellulose. He showed that the system is capable of providing a.

  8. ACORNS, Covariance and Correlation Matrix Diagonalization

    International Nuclear Information System (INIS)

    Szondi, E.J.

    1990-01-01

    1 - Description of program or function: The program allows the user to verify the different types of covariance/correlation matrices used in the activation neutron spectrometry. 2 - Method of solution: The program performs the diagonalization of the input covariance/relative covariance/correlation matrices. The Eigen values are then analyzed to determine the rank of the matrices. If the Eigen vectors of the pertinent correlation matrix have also been calculated, the program can perform a complete factor analysis (generation of the factor matrix and its rotation in Kaiser's 'varimax' sense to select the origin of the correlations). 3 - Restrictions on the complexity of the problem: Matrix size is limited to 60 on PDP and to 100 on IBM PC/AT

  9. R-matrix analysis code (RAC)

    International Nuclear Information System (INIS)

    Chen Zhenpeng; Qi Huiquan

    1990-01-01

    A comprehensive R-matrix analysis code has been developed. It is based on the multichannel and multilevel R-matrix theory and runs in VAX computer with FORTRAN-77. With this code many kinds of experimental data for one nuclear system can be fitted simultaneously. The comparisions between code RAC and code EDA of LANL are made. The data show both codes produced the same calculation results when one set of R-matrix parameters was used. The differential cross section of 10 B (n, α) 7 Li for E n = 0.4 MeV and the polarization of 16 O (n,n) 16 O for E n = 2.56 MeV are presented

  10. Calculation of Rydberg interaction potentials

    International Nuclear Information System (INIS)

    Weber, Sebastian; Büchler, Hans Peter; Tresp, Christoph; Urvoy, Alban; Hofferberth, Sebastian; Menke, Henri; Firstenberg, Ofer

    2017-01-01

    The strong interaction between individual Rydberg atoms provides a powerful tool exploited in an ever-growing range of applications in quantum information science, quantum simulation and ultracold chemistry. One hallmark of the Rydberg interaction is that both its strength and angular dependence can be fine-tuned with great flexibility by choosing appropriate Rydberg states and applying external electric and magnetic fields. More and more experiments are probing this interaction at short atomic distances or with such high precision that perturbative calculations as well as restrictions to the leading dipole–dipole interaction term are no longer sufficient. In this tutorial, we review all relevant aspects of the full calculation of Rydberg interaction potentials. We discuss the derivation of the interaction Hamiltonian from the electrostatic multipole expansion, numerical and analytical methods for calculating the required electric multipole moments and the inclusion of electromagnetic fields with arbitrary direction. We focus specifically on symmetry arguments and selection rules, which greatly reduce the size of the Hamiltonian matrix, enabling the direct diagonalization of the Hamiltonian up to higher multipole orders on a desktop computer. Finally, we present example calculations showing the relevance of the full interaction calculation to current experiments. Our software for calculating Rydberg potentials including all features discussed in this tutorial is available as open source. (tutorial)

  11. An Innovative Approach to Balancing Chemical-Reaction Equations: A Simplified Matrix-Inversion Technique for Determining The Matrix Null Space

    OpenAIRE

    Thorne, Lawrence R.

    2011-01-01

    I propose a novel approach to balancing equations that is applicable to all chemical-reaction equations; it is readily accessible to students via scientific calculators and basic computer spreadsheets that have a matrix-inversion application. The new approach utilizes the familiar matrix-inversion operation in an unfamiliar and innovative way; its purpose is not to identify undetermined coefficients as usual, but, instead, to compute a matrix null space (or matrix kernel). The null space then...

  12. Ethical Matrix Manual

    NARCIS (Netherlands)

    Mepham, B.; Kaiser, M.; Thorstensen, E.; Tomkins, S.; Millar, K.

    2006-01-01

    The ethical matrix is a conceptual tool designed to help decision-makers (as individuals or working in groups) reach sound judgements or decisions about the ethical acceptability and/or optimal regulatory controls for existing or prospective technologies in the field of food and agriculture.

  13. Combinatorial matrix theory

    CERN Document Server

    Mitjana, Margarida

    2018-01-01

    This book contains the notes of the lectures delivered at an Advanced Course on Combinatorial Matrix Theory held at Centre de Recerca Matemàtica (CRM) in Barcelona. These notes correspond to five series of lectures. The first series is dedicated to the study of several matrix classes defined combinatorially, and was delivered by Richard A. Brualdi. The second one, given by Pauline van den Driessche, is concerned with the study of spectral properties of matrices with a given sign pattern. Dragan Stevanović delivered the third one, devoted to describing the spectral radius of a graph as a tool to provide bounds of parameters related with properties of a graph. The fourth lecture was delivered by Stephen Kirkland and is dedicated to the applications of the Group Inverse of the Laplacian matrix. The last one, given by Ángeles Carmona, focuses on boundary value problems on finite networks with special in-depth on the M-matrix inverse problem.

  14. Visualizing Matrix Multiplication

    Science.gov (United States)

    Daugulis, Peteris; Sondore, Anita

    2018-01-01

    Efficient visualizations of computational algorithms are important tools for students, educators, and researchers. In this article, we point out an innovative visualization technique for matrix multiplication. This method differs from the standard, formal approach by using block matrices to make computations more visual. We find this method a…

  15. Challenging the CSCW matrix

    DEFF Research Database (Denmark)

    Jørnø, Rasmus Leth Vergmann; Gynther, Karsten; Christensen, Ove

    2014-01-01

    useful information, we question whether the axis of time and space comprising the matrix pertains to relevant defining properties of the tools, technology or learning environments to which they are applied. Subsequently we offer an example of an Adobe Connect e-learning session as an illustration...

  16. Local thermal property analysis by scanning thermal microscopy of an ultrafine-grained copper surface layer produced by surface mechanical attrition treatment

    Energy Technology Data Exchange (ETDEWEB)

    Guo, F.A. [Suzhou Institute for Nonferrous Metals Processing Technology, No. 200 Shenxu Road, Suzhou Industrial Park, Suzhou 215021 (China) and Unite de Thermique et d' Analyse Physique, Laboratoire d' Energetique et d' Optique, Universite de Reims, BP 1039, 51687 Reims Cedex 2 (France)]. E-mail: guofuan@yahoo.com; JI, Y.L. [Suzhou Institute for Nonferrous Metals Processing Technology, No. 200 Shenxu Road, Suzhou Industrial Park, Suzhou 215021 (China); Trannoy, N. [Unite de Thermique et d' Analyse Physique, Laboratoire d' Energetique et d' Optique, Universite de Reims, BP 1039, 51687 Reims Cedex 2 (France); Lu, J. [LASMIS, Universite de Technologie de Troyes, 12 Rue Marie Curie, Troyes 10010 (France)

    2006-06-15

    Scanning thermal microscopy (SThM) was used to map thermal conductivity images in an ultrafine-grained copper surface layer produced by surface mechanical attrition treatment (SMAT). It is found that the deformed surface layer shows different thermal conductivities that strongly depend on the grain size of the microstructure: the thermal conductivity of the nanostructured surface layer decreases obviously when compared with that of the coarse-grained matrix of the sample. The role of the grain boundaries in thermal conduction is analyzed in correlation with the heat conduction mechanism in pure metal. A theoretical approach, based on this investigation, was used to calculate the heat flow from the probe tip to the sample and then estimate the thermal conductivities at different scanning positions. Experimental results and theoretical calculation demonstrate that SThM can be used as a tool for the thermal property and microstructural analysis of ultrafine-grained microstructures.

  17. Are calcifying matrix vesicles in atherosclerotic lesions of cellular origin?

    Science.gov (United States)

    Bobryshev, Yuri V; Killingsworth, Murray C; Huynh, Thuan G; Lord, Reginald S A; Grabs, Anthony J; Valenzuela, Stella M

    2007-03-01

    Over recent years, the role of matrix vesicles in the initial stages of arterial calcification has been recognized. Matrix calcifying vesicles have been isolated from atherosclerotic arteries and the biochemical composition of calcified vesicles has been studied. No studies have yet been carried out to examine the fine structure of matrix vesicles in order to visualize the features of the consequent stages of their calcification in arteries. In the present work, a high resolution ultrastructural analysis has been employed and the study revealed that matrix vesicles in human atherosclerotic lesions are heterogeneous with two main types which we classified. Type I calcified vesicles were presented by vesicles surrounded by two electron-dense layers and these vesicles were found to be resistant to the calcification process in atherosclerotic lesions in situ. Type II matrix vesicles were presented by vesicles surrounded by several electron-dense layers and these vesicles were found to represent calcifying vesicles in atherosclerotic lesions. To test the hypothesis that calcification of matrix vesicles surrounded by multilayer sheets may occur simply as a physicochemical process, independently from the cell regulation, we produced multilamellar liposomes and induced their calcification in vitro in a manner similar to that occurring in matrix vesicles in atherosclerotic lesions in situ.

  18. Research on Stress Neutral Layer Offset in the Straightening Process

    Directory of Open Access Journals (Sweden)

    Hailian Gui

    2015-01-01

    Full Text Available The stress neutral layer offset is analyzed by theoretical and numerical calculation methods. In traditional straightening theory, the stress neutral layer was consistent with the geometric central layer. However, there is a phenomenon that the stress neutral layer has some offset with the geometric neutral layer. This offset is a very important factor for improving the precision of the straightening force. The formula of the stress neutral layer offset is obtained by a theoretical method and the change law is given by numerical calculation method. The neutral layer offset theory provides the theoretical basis for establishing the model of straightening force precisely.

  19. Formic acid dimers in a nitrogen matrix

    Science.gov (United States)

    Lopes, Susy; Fausto, Rui; Khriachtchev, Leonid

    2018-01-01

    Formic acid (HCOOH) dimers are studied by infrared spectroscopy in a nitrogen matrix and by ab initio calculations. We benefit from the use of a nitrogen matrix where the lifetime of the higher-energy (cis) conformer is very long (˜11 h vs. 7 min in an argon matrix). As a result, in a nitrogen matrix, a large proportion of the cis conformer can be produced by vibrational excitation of the lower-energy (trans) conformer. Three trans-trans, four trans-cis, and three cis-cis dimers are found in the experiments. The spectroscopic information on most of these dimers is enriched compared to the previous studies in an argon matrix. The cis-cis dimers of ordinary formic acid (without deuteration) are reported here for the first time. Several conformational processes are obtained using selective excitation by infrared light, some of them also for the first time. In particular, we report on the formation of cis-cis dimers upon vibrational excitation of trans-cis dimers. Tunneling decays of several dimers have been detected in the dark. The tunneling decay of cis-cis dimers of formic acid as well as the stabilization of cis units in cis-cis dimers is also observed for the first time.

  20. Nuclear reaction matrix and nuclear forces

    International Nuclear Information System (INIS)

    Nagata, Sinobu; Bando, Hiroharu; Akaishi, Yoshinori.

    1979-01-01

    An essentially exact method of solution is presented for the reaction- matrix (G-matrix) equation defined with the orthogonalized plane-wave intermediate spectrum for high-lying two-particle states. The accuracy is examined for introduced truncations and also in comparison with the Tsai-Kuo and Sauer methods. Properties of the G-matrix are discussed with emphasis on the relation with the saturation mechanism, especially overall saturation from light to heavy nuclei. Density and starting-energy dependences of the G-matrix are separately extracted and discussed. It is demonstrated that the triplet-even tensor component of the nuclear force is principally responsible for these dependences and hence for the saturation mechanism. In this context different nuclear potentials are used in the renormalized Brueckner calculation for energies of closed-shell nuclei in the harmonic oscillator basis. A semi-phenomenological ''two-body potential'' is devised so that it can reproduce the saturation energies and densities of nuclear matter and finite nuclei in the lowest-order Brueckner treatment. It is composed of a realistic N-N potential and two additional parts; one incorporates the three-body force effect and the other is assumed to embody higher-cluster correlations in G. The tensor component in the triplet-even state of this potential is enhanced by the three-body force effect. The G-matrix is represented in the effective local form and decomposed into central, LS and tensor components. (author)

  1. Calculation of hydrogen and oxygen uptake in fuel rod cladding during severe accidents using the integral diffusion method -- Preliminary design report

    International Nuclear Information System (INIS)

    Siefken, L.J.

    1999-01-01

    Preliminary designs are described for models of hydrogen and oxygen uptake in fuel rod cladding during severe accidents. Calculation of the uptake involves the modeling of seven processes: (1) diffusion of oxygen from the bulk gas into the boundary layer at the external cladding surface, (2) diffusion from the boundary layer into the oxide layer, (3) diffusion from the inner surface of the oxide layer into the metallic part of the cladding, (4) uptake of hydrogen in the event that the cladding oxide layer is dissolved in a steam-starved region, (5) embrittlement of cladding due to hydrogen uptake, (6) cracking of cladding during quenching due to its embrittlement and (7) release of hydrogen from the cladding after cracking of the cladding. An integral diffusion method is described for calculating the diffusion processes in the cladding. Experimental results are presented that show a rapid uptake of hydrogen in the event of dissolution of the oxide layer and a rapid release of hydrogen in the event of cracking of the oxide layer. These experimental results are used as a basis for calculating the rate of hydrogen uptake and the rate of hydrogen release. The uptake of hydrogen is limited to the equilibrium solubility calculated by applying Sievert's law. The uptake of hydrogen is an exothermic reaction that accelerates the heatup of a fuel rod. An embrittlement criteria is described that accounts for hydrogen and oxygen concentration and the extent of oxidation. A design is described for implementing the models for hydrogen and oxygen uptake and cladding embrittlement into the programming framework of the SCDAP/RELAP5 code. A test matrix is described for assessing the impact of the proposed models on the calculated behavior of fuel rods in severe accident conditions. This report is a revision and reissue of the report entitled; ''Preliminary Design Report for Modeling of Hydrogen Uptake in Fuel Rod Cladding During Severe Accidents.''

  2. Calculation of Rydberg interaction potentials

    DEFF Research Database (Denmark)

    Weber, Sebastian; Tresp, Christoph; Menke, Henri

    2017-01-01

    The strong interaction between individual Rydberg atoms provides a powerful tool exploited in an ever-growing range of applications in quantum information science, quantum simulation and ultracold chemistry. One hallmark of the Rydberg interaction is that both its strength and angular dependence...... for calculating the required electric multipole moments and the inclusion of electromagnetic fields with arbitrary direction. We focus specifically on symmetry arguments and selection rules, which greatly reduce the size of the Hamiltonian matrix, enabling the direct diagonalization of the Hamiltonian up...

  3. Parallel computational in nuclear group constant calculation

    International Nuclear Information System (INIS)

    Su'ud, Zaki; Rustandi, Yaddi K.; Kurniadi, Rizal

    2002-01-01

    In this paper parallel computational method in nuclear group constant calculation using collision probability method will be discuss. The main focus is on the calculation of collision matrix which need large amount of computational time. The geometry treated here is concentric cylinder. The calculation of collision probability matrix is carried out using semi analytic method using Beckley Naylor Function. To accelerate computation speed some computer parallel used to solve the problem. We used LINUX based parallelization using PVM software with C or fortran language. While in windows based we used socket programming using DELPHI or C builder. The calculation results shows the important of optimal weight for each processor in case there area many type of processor speed

  4. Correlation functions of two-matrix models

    International Nuclear Information System (INIS)

    Bonora, L.; Xiong, C.S.

    1993-11-01

    We show how to calculate correlation functions of two matrix models without any approximation technique (except for genus expansion). In particular we do not use any continuum limit technique. This allows us to find many solutions which are invisible to the latter technique. To reach our goal we make full use of the integrable hierarchies and their reductions which were shown in previous papers to naturally appear in multi-matrix models. The second ingredient we use, even though to a lesser extent, are the W-constraints. In fact an explicit solution of the relevant hierarchy, satisfying the W-constraints (string equation), underlies the explicit calculation of the correlation functions. The correlation functions we compute lend themselves to a possible interpretation in terms of topological field theories. (orig.)

  5. Generalized Bloch Theorem for Complex Periodic Potentials - A Powerful Application to Quantum Transport Calculations

    International Nuclear Information System (INIS)

    Zhang, Xiaoguang; Varga, Kalman; Pantelides, Sokrates T

    2007-01-01

    Band-theoretic methods with periodically repeated supercells have been a powerful approach for ground-state electronic structure calculations, but have not so far been adapted for quantum transport problems with open boundary conditions. Here we introduce a generalized Bloch theorem for complex periodic potentials and use a transfer-matrix formulation to cast the transmission probability in a scattering problem with open boundary conditions in terms of the complex wave vectors of a periodic system with absorbing layers, allowing a band technique for quantum transport calculations. The accuracy and utility of the method is demonstrated by the model problems of the transmission of an electron over a square barrier and the scattering of a phonon in an inhomogeneous nanowire. Application to the resistance of a twin boundary in nanocrystalline copper yields excellent agreement with recent experimental data

  6. Silver matrix composites reinforced with galvanically silvered particles

    OpenAIRE

    J. Śleziona; J. Wieczorek,

    2007-01-01

    Purpose: The paper presents the possibility of the application of metalic layers drifted with the use of the galvanic methods on the ceramic particles surface. The application of the layers was aimed at obtaining the rewetting of the reinforcing particles with the liquid silver in the course of the producing of silver matrix composites with the use of mechanical stirring method. To enable introducing of the iron powder and glass carbon powder to liquid silver the solution of covering the powd...

  7. ANL Critical Assembly Covariance Matrix Generation - Addendum

    Energy Technology Data Exchange (ETDEWEB)

    McKnight, Richard D. [Argonne National Lab. (ANL), Argonne, IL (United States); Grimm, Karl N. [Argonne National Lab. (ANL), Argonne, IL (United States)

    2014-01-13

    In March 2012, a report was issued on covariance matrices for Argonne National Laboratory (ANL) critical experiments. That report detailed the theory behind the calculation of covariance matrices and the methodology used to determine the matrices for a set of 33 ANL experimental set-ups. Since that time, three new experiments have been evaluated and approved. This report essentially updates the previous report by adding in these new experiments to the preceding covariance matrix structure.

  8. Nanocomposites from polymers and layered minerals

    NARCIS (Netherlands)

    Fischer, H.R.; Gielgens, L.H.; Koster, T.P.M.

    1999-01-01

    Composites consisting of polymer matrix materials and natural or synthetic layered minerals e.g. clays were prepared by using special compatibilizing agents betsveen these two intrinsically non-miscible components. Block or graft copolymers combining one part of the polymer that is identically

  9. TRASYS form factor matrix normalization

    Science.gov (United States)

    Tsuyuki, Glenn T.

    1992-01-01

    A method has been developed for adjusting a TRASYS enclosure form factor matrix to unity. This approach is not limited to closed geometries, and in fact, it is primarily intended for use with open geometries. The purpose of this approach is to prevent optimistic form factors to space. In this method, nodal form factor sums are calculated within 0.05 of unity using TRASYS, although deviations as large as 0.10 may be acceptable, and then, a process is employed to distribute the difference amongst the nodes. A specific example has been analyzed with this method, and a comparison was performed with a standard approach for calculating radiation conductors. In this comparison, hot and cold case temperatures were determined. Exterior nodes exhibited temperature differences as large as 7 C and 3 C for the hot and cold cases, respectively when compared with the standard approach, while interior nodes demonstrated temperature differences from 0 C to 5 C. These results indicate that temperature predictions can be artificially biased if the form factor computation error is lumped into the individual form factors to space.

  10. Difference equations in massive higher order calculations

    International Nuclear Information System (INIS)

    Bierenbaum, I.; Bluemlein, J.; Klein, S.; Schneider, C.

    2007-07-01

    The calculation of massive 2-loop operator matrix elements, required for the higher order Wilson coefficients for heavy flavor production in deeply inelastic scattering, leads to new types of multiple infinite sums over harmonic sums and related functions, which depend on the Mellin parameter N. We report on the solution of these sums through higher order difference equations using the summation package Sigma. (orig.)

  11. Calculation of the CIPW norm: New formulas

    Indian Academy of Sciences (India)

    A completely new set of formulas, based on matrix algebra, has been suggested for the calculation of the CIPW norm for ...... Techniques (New York: John Wiley & Sons) 527 pp. Johannsen A ... alogical Magazine 34 276–282. Le Bas M J, Le ...

  12. Staggering towards a calculation of weak amplitudes

    Energy Technology Data Exchange (ETDEWEB)

    Sharpe, S.R.

    1988-09-01

    An explanation is given of the methods required to calculate hadronic matrix elements of the weak Hamiltonians using lattice QCD with staggered fermions. New results are presented for the 1-loop perturbative mixing of the weak interaction operators. New numerical techniques designed for staggered fermions are described. A preliminary result for the kaon B parameter is presented. 24 refs., 3 figs.

  13. Calculation of nucleon electromagnetic form factors

    International Nuclear Information System (INIS)

    Renner, D.B.; Brower, R.; Dolgov, D.; Eicker, N.; Lippert, Th.; Negele, J.W.; Pochinsky, A.; Schilling, K.

    2003-01-01

    The formalism is developed to express nucleon matrix elements of the electromagnetic current in terms of form factors consistent with the translational, rotational, and parity symmetries of a cubic lattice. We calculate the number of these form factors and show how appropriate linear combinations approach the continuum limit

  14. Metal matrix coated fiber composites and the methods of manufacturing such composites

    Science.gov (United States)

    Weeks, J.K. Jr.; Gensse, C.

    1993-09-14

    A fiber coating which allows ceramic or metal fibers to be wetted by molten metals is disclosed. The coating inhibits degradation of the physical properties caused by chemical reaction between the fiber and the coating itself or between the fiber and the metal matrix. The fiber coating preferably includes at least a wetting layer, and in some applications, a wetting layer and a barrier layer between the fiber and the wetting layer. The wetting layer promotes fiber wetting by the metal matrix. The barrier layer inhibits fiber degradation. The fiber coating permits the fibers to be infiltrated with the metal matrix resulting in composites having unique properties not obtainable in pure materials. 8 figures.

  15. Exactly soluble matrix models

    International Nuclear Information System (INIS)

    Raju Viswanathan, R.

    1991-09-01

    We study examples of one dimensional matrix models whose potentials possess an energy spectrum that can be explicitly determined. This allows for an exact solution in the continuum limit. Specifically, step-like potentials and the Morse potential are considered. The step-like potentials show no scaling behaviour and the Morse potential (which corresponds to a γ = -1 model) has the interesting feature that there are no quantum corrections to the scaling behaviour in the continuum limit. (author). 5 refs

  16. Inside the NIKE matrix

    OpenAIRE

    Brenner, Barbara; Schlegelmilch, Bodo B.; Ambos, Björn

    2013-01-01

    This case describes how Nike, a consumer goods company with an ever expanding portfolio and a tremendous brand value, manages the tradeoff between local responsiveness and global integration. In particular, the case highlights Nike's organizational structure that consists of a global matrix organization that is replicated at a regional level for the European market. While this organizational structure allows Nike to respond to local consumer tastes it also ensures that the company benefits f...

  17. A matrix contraction process

    Science.gov (United States)

    Wilkinson, Michael; Grant, John

    2018-03-01

    We consider a stochastic process in which independent identically distributed random matrices are multiplied and where the Lyapunov exponent of the product is positive. We continue multiplying the random matrices as long as the norm, ɛ, of the product is less than unity. If the norm is greater than unity we reset the matrix to a multiple of the identity and then continue the multiplication. We address the problem of determining the probability density function of the norm, \

  18. Matrix String Theory

    CERN Document Server

    Dijkgraaf, R; Verlinde, Herman L

    1997-01-01

    Via compactification on a circle, the matrix model of M-theory proposed by Banks et al suggests a concrete identification between the large N limit of two-dimensional N=8 supersymmetric Yang-Mills theory and type IIA string theory. In this paper we collect evidence that supports this identification. We explicitly identify the perturbative string states and their interactions, and describe the appearance of D-particle and D-membrane states.

  19. Matrix groups for undergraduates

    CERN Document Server

    Tapp, Kristopher

    2016-01-01

    Matrix groups touch an enormous spectrum of the mathematical arena. This textbook brings them into the undergraduate curriculum. It makes an excellent one-semester course for students familiar with linear and abstract algebra and prepares them for a graduate course on Lie groups. Matrix Groups for Undergraduates is concrete and example-driven, with geometric motivation and rigorous proofs. The story begins and ends with the rotations of a globe. In between, the author combines rigor and intuition to describe the basic objects of Lie theory: Lie algebras, matrix exponentiation, Lie brackets, maximal tori, homogeneous spaces, and roots. This second edition includes two new chapters that allow for an easier transition to the general theory of Lie groups. From reviews of the First Edition: This book could be used as an excellent textbook for a one semester course at university and it will prepare students for a graduate course on Lie groups, Lie algebras, etc. … The book combines an intuitive style of writing w...

  20. Extracellular matrix structure.

    Science.gov (United States)

    Theocharis, Achilleas D; Skandalis, Spyros S; Gialeli, Chrysostomi; Karamanos, Nikos K

    2016-02-01

    Extracellular matrix (ECM) is a non-cellular three-dimensional macromolecular network composed of collagens, proteoglycans/glycosaminoglycans, elastin, fibronectin, laminins, and several other glycoproteins. Matrix components bind each other as well as cell adhesion receptors forming a complex network into which cells reside in all tissues and organs. Cell surface receptors transduce signals into cells from ECM, which regulate diverse cellular functions, such as survival, growth, migration, and differentiation, and are vital for maintaining normal homeostasis. ECM is a highly dynamic structural network that continuously undergoes remodeling mediated by several matrix-degrading enzymes during normal and pathological conditions. Deregulation of ECM composition and structure is associated with the development and progression of several pathologic conditions. This article emphasizes in the complex ECM structure as to provide a better understanding of its dynamic structural and functional multipotency. Where relevant, the implication of the various families of ECM macromolecules in health and disease is also presented. Copyright © 2015 Elsevier B.V. All rights reserved.