Parallel processing of two-dimensional Sn transport calculations

International Nuclear Information System (INIS)

Uematsu, M.

1997-01-01

A parallel processing method for the two-dimensional S n transport code DOT3.5 has been developed to achieve a drastic reduction in computation time. In the proposed method, parallelization is achieved with angular domain decomposition and/or space domain decomposition. The calculational speed of parallel processing by angular domain decomposition is largely influenced by frequent communications between processing elements. To assess parallelization efficiency, sample problems with up to 32 x 32 spatial meshes were solved with a Sun workstation using the PVM message-passing library. As a result, parallel calculation using 16 processing elements, for example, was found to be nine times as fast as that with one processing element. As for parallel processing by geometry segmentation, the influence of processing element communications on computation time is small; however, discontinuity at the segment boundary degrades convergence speed. To accelerate the convergence, an alternate sweep of angular flux in conjunction with space domain decomposition and a two-step rescaling method consisting of segmentwise rescaling and ordinary pointwise rescaling have been developed. By applying the developed method, the number of iterations needed to obtain a converged flux solution was reduced by a factor of 2. As a result, parallel calculation using 16 processing elements was found to be 5.98 times as fast as the original DOT3.5 calculation

A two-dimensional, semi-analytic expansion method for nodal calculations

International Nuclear Information System (INIS)

Palmtag, S.P.

1995-08-01

Most modern nodal methods used today are based upon the transverse integration procedure in which the multi-dimensional flux shape is integrated over the transverse directions in order to produce a set of coupled one-dimensional flux shapes. The one-dimensional flux shapes are then solved either analytically or by representing the flux shape by a finite polynomial expansion. While these methods have been verified for most light-water reactor applications, they have been found to have difficulty predicting the large thermal flux gradients near the interfaces of highly-enriched MOX fuel assemblies. A new method is presented here in which the neutron flux is represented by a non-seperable, two-dimensional, semi-analytic flux expansion. The main features of this method are (1) the leakage terms from the node are modeled explicitly and therefore, the transverse integration procedure is not used, (2) the corner point flux values for each node are directly edited from the solution method, and a corner-point interpolation is not needed in the flux reconstruction, (3) the thermal flux expansion contains hyperbolic terms representing analytic solutions to the thermal flux diffusion equation, and (4) the thermal flux expansion contains a thermal to fast flux ratio term which reduces the number of polynomial expansion functions needed to represent the thermal flux. This new nodal method has been incorporated into the computer code COLOR2G and has been used to solve a two-dimensional, two-group colorset problem containing uranium and highly-enriched MOX fuel assemblies. The results from this calculation are compared to the results found using a code based on the traditional transverse integration procedure

The analysis of RPV fast neutron flux calculation for PWR with three-dimensional SN method

International Nuclear Information System (INIS)

Yang Shouhai; Chen Yixue; Wang Weijin; Shi Shengchun; Lu Daogang

2011-01-01

Discrete ordinates (S N ) method is one of the most widely used method for reactor pressure vessel (RPV) design. As the fast development of computer CPU speed and memory capacity and consummation of three-dimensional discrete-ordinates method, it is mature for 3-D S N method to be used to engineering design for nuclear facilities. This work was done specifically for PWR model, with the results of 3-D core neutron transport calculation by 3-D core calculation, 3-D RPV fast neutron flux distribution obtain by 3-D S N method were compared with gained by 1-D and 2-D S N method and the 3-D Monte Carlo (MC) method. In this paper, the application of three-dimensional S N method in calculating RPV fast neutron flux distribution for pressurized water reactor (PWR) is presented and discussed. (authors)

OPT-TWO: Calculation code for two-dimensional MOX fuel models in the optimum concentration distribution

International Nuclear Information System (INIS)

Sato, Shohei; Okuno, Hiroshi; Sakai, Tomohiro

2007-08-01

OPT-TWO is a calculation code which calculates the optimum concentration distribution, i.e., the most conservative concentration distribution in the aspect of nuclear criticality safety, of MOX (mixed uranium and plutonium oxide) fuels in the two-dimensional system. To achieve the optimum concentration distribution, we apply the principle of flattened fuel importance distribution with which the fuel system has the highest reactivity. Based on this principle, OPT-TWO takes the following 3 calculation steps iteratively to achieve the optimum concentration distribution with flattened fuel importance: (1) the forward and adjoint neutron fluxes, and the neutron multiplication factor, with TWOTRAN code which is a two-dimensional neutron transport code based on the SN method, (2) the fuel importance, and (3) the quantity of the transferring fuel. In OPT-TWO, the components of MOX fuel are MOX powder, uranium dioxide powder and additive. This report describes the content of the calculation, the computational method, and the installation method of the OPT-TWO, and also describes the application method of the criticality calculation of OPT-TWO. (author)

Best-estimated multi-dimensional calculation during LB LOCA for APR1400

International Nuclear Information System (INIS)

Oh, D. Y.; Bang, Y. S.; Cheong, A. J.; Woong, S.; Korea, W.

2010-01-01

Best-estimated (BE) calculation with uncertainty quantification for the emergency core cooling system (ECCS) performance analysis during Loss of Coolant Accident (LOCA) is more broadly used in nuclear industries and regulations. In Korea, demand on regulatory audit calculation is continuously increasing to support the safety review for life extension, power up-rating and advanced nuclear reactor design. The thermal-hydraulic system code, MARS (Multi-dimensional Analysis of Reactor Safety), with multi-dimensional capability is used for audit calculation. It achieves to describe the complicated phenomena in reactor coolant system by very effectively consolidating the one dimensional RELAP5/MOD3 with the multidimensional COBRA-TF codes. The advanced power reactors (APR1400) to be evaluated has four separated hydraulic trains of the high pressure injection system (HPSI) with direct vessel injection (DVI) which is different from the existing commercial PWRs. Also, the therma-hydraulic behavior of DVI plant would be considerably different from that of a cold-leg safety injection since the low pressure safety injection system are eliminated and the high pressure safety flow are injected into the specific elevation of reactor vessel downcomer. The ECCS bypass induced by the downcomer boiling due to hot wall heating of reactor vessel during reflooding phase is one of the important phenomena which should be considered in DVI plants. Therefore, in this study, BE calculation with one-dimensional (1-D) and multi-dimensional (multi-D) MARS models during LBLOCA are performed for APR1400 plant. In the multi-D evaluation, the reactor vessel is modeled by multi-D components and the specific treatment of flow path inside reactor vessel, e.g., upper guide structure, is essential. The concept of hot zone is adopted to simulate the limiting thermal-hydraulic conditions surrounding hot rod, which is similar to hot channel in 1-D. Also, alternative treatment of the hot rods in multi-D is

One-dimensional metallic edge states in MoS2

DEFF Research Database (Denmark)

Bollinger, Mikkel; Lauritsen, J.V.; Jacobsen, Karsten Wedel

2001-01-01

By the use of density functional calculations it is shown that the edges of a two-dimensional slab of insulating MoS2 exhibit several metallic states. These edge states can be viewed as one-dimensional conducting wires, and we show that they can be observed directly using scanning tunneling...

Efficient many-body calculations for two-dimensional materials using exact limits for the screened potential: Band gaps of MoS2, h-BN, and phosphorene

DEFF Research Database (Denmark)

Rasmussen, Filip Anselm; Schmidt, Per Simmendefeldt; Winther, Kirsten Trøstrup

2016-01-01

Calculating the quasiparticle (QP) band structure of two-dimensional (2D) materials within the GW self-energy approximation has proven to be a rather demanding computational task. The main reason is the strong q dependence of the 2D dielectric function around q = 0 that calls for a much denser...

A three-dimensional transient calculation for the reactor model RAMONA using the COMMIX-2(V) code

International Nuclear Information System (INIS)

Weinberg, D.; Frey, H.H.; Tschoeke, H.

1993-01-01

The safety graded decay heat removal system of the European Fast Reactor needs a high availability. This system operates entirely under natural convection. To guarantee a proper design, experiments are carried out to verify thermal-hydraulic computer codes able to predict precisely local temperature loadings of the components and the reactor tank in the transition region from nominal operation under forced convection to the decay heat removal operation. - With the COMMIX-2 (V) code three-dimensional transient calculations have been performed to simulate experiments in the 360 deg. reactor model RAMONA, scaled 1:20 to the reality with water as simulant fluid for sodium. The computed average and local temperatures as well as the velocity distributions show a good agreement with the experimental results. Further efforts are necessary to reduce the computation time. (orig.)

Benchmark calculations for VENUS-2 MOX -fueled reactor dosimetry

International Nuclear Information System (INIS)

Kim, Jong Kung; Kim, Hong Chul; Shin, Chang Ho; Han, Chi Young; Na, Byung Chan

2004-01-01

As a part of a Nuclear Energy Agency (NEA) Project, it was pursued the benchmark for dosimetry calculation of the VENUS-2 MOX-fueled reactor. In this benchmark, the goal is to test the current state-of-the-art computational methods of calculating neutron flux to reactor components against the measured data of the VENUS-2 MOX-fuelled critical experiments. The measured data to be used for this benchmark are the equivalent fission fluxes which are the reaction rates divided by the U 235 fission spectrum averaged cross-section of the corresponding dosimeter. The present benchmark is, therefore, defined to calculate reaction rates and corresponding equivalent fission fluxes measured on the core-mid plane at specific positions outside the core of the VENUS-2 MOX-fuelled reactor. This is a follow-up exercise to the previously completed UO 2 -fuelled VENUS-1 two-dimensional and VENUS-3 three-dimensional exercises. The use of MOX fuel in LWRs presents different neutron characteristics and this is the main interest of the current benchmark compared to the previous ones

Analytical approach to (2+1)-dimensional Boussinesq equation and (3+1)-dimensional Kadomtsev-Petviashvili equation

Energy Technology Data Exchange (ETDEWEB)

Sariaydin, Selin; Yildirim, Ahmet [Ege Univ., Dept. of Mathematics, Bornova-Izmir (Turkey)

2010-05-15

In this paper, we studied the solitary wave solutions of the (2+1)-dimensional Boussinesq equation u{sub tt} - u{sub xx} - u{sub yy} - (u{sup 2}){sub xx} - u{sub xxxx} = 0 and the (3+1)-dimensional Kadomtsev-Petviashvili (KP) equation u{sub xt} - 6u{sub x}{sup 2} + 6uu{sub xx} - u{sub xxxx} - u{sub yy} - u{sub zz} = 0. By using this method, an explicit numerical solution is calculated in the form of a convergent power series with easily computable components. To illustrate the application of this method numerical results are derived by using the calculated components of the homotopy perturbation series. The numerical solutions are compared with the known analytical solutions. Results derived from our method are shown graphically. (orig.)

One-dimensional magnetohydrodynamic calculations of a hydrogen-gas puff

International Nuclear Information System (INIS)

Maxon, S.; Nielsen, P.D.

1981-01-01

A one-dimensional Lagrangian calculation of the implosion of a hydrogen gas puff is presented. At maximum compression, 60% of the mass is located in a density spike .5 mm off the axis with a half width of 40 μm. The temperature on axis reaches 200 eV

COVE 2A Benchmarking calculations using NORIA

International Nuclear Information System (INIS)

Carrigan, C.R.; Bixler, N.E.; Hopkins, P.L.; Eaton, R.R.

1991-10-01

Six steady-state and six transient benchmarking calculations have been performed, using the finite element code NORIA, to simulate one-dimensional infiltration into Yucca Mountain. These calculations were made to support the code verification (COVE 2A) activity for the Yucca Mountain Site Characterization Project. COVE 2A evaluates the usefulness of numerical codes for analyzing the hydrology of the potential Yucca Mountain site. Numerical solutions for all cases were found to be stable. As expected, the difficulties and computer-time requirements associated with obtaining solutions increased with infiltration rate. 10 refs., 128 figs., 5 tabs

Advanced numerical methods for three dimensional two-phase flow calculations

Energy Technology Data Exchange (ETDEWEB)

Toumi, I. [Laboratoire d`Etudes Thermiques des Reacteurs, Gif sur Yvette (France); Caruge, D. [Institut de Protection et de Surete Nucleaire, Fontenay aux Roses (France)

1997-07-01

This paper is devoted to new numerical methods developed for both one and three dimensional two-phase flow calculations. These methods are finite volume numerical methods and are based on the use of Approximate Riemann Solvers concepts to define convective fluxes versus mean cell quantities. The first part of the paper presents the numerical method for a one dimensional hyperbolic two-fluid model including differential terms as added mass and interface pressure. This numerical solution scheme makes use of the Riemann problem solution to define backward and forward differencing to approximate spatial derivatives. The construction of this approximate Riemann solver uses an extension of Roe`s method that has been successfully used to solve gas dynamic equations. As far as the two-fluid model is hyperbolic, this numerical method seems very efficient for the numerical solution of two-phase flow problems. The scheme was applied both to shock tube problems and to standard tests for two-fluid computer codes. The second part describes the numerical method in the three dimensional case. The authors discuss also some improvements performed to obtain a fully implicit solution method that provides fast running steady state calculations. Such a scheme is not implemented in a thermal-hydraulic computer code devoted to 3-D steady-state and transient computations. Some results obtained for Pressurised Water Reactors concerning upper plenum calculations and a steady state flow in the core with rod bow effect evaluation are presented. In practice these new numerical methods have proved to be stable on non staggered grids and capable of generating accurate non oscillating solutions for two-phase flow calculations.

Advanced numerical methods for three dimensional two-phase flow calculations

International Nuclear Information System (INIS)

Toumi, I.; Caruge, D.

1997-01-01

This paper is devoted to new numerical methods developed for both one and three dimensional two-phase flow calculations. These methods are finite volume numerical methods and are based on the use of Approximate Riemann Solvers concepts to define convective fluxes versus mean cell quantities. The first part of the paper presents the numerical method for a one dimensional hyperbolic two-fluid model including differential terms as added mass and interface pressure. This numerical solution scheme makes use of the Riemann problem solution to define backward and forward differencing to approximate spatial derivatives. The construction of this approximate Riemann solver uses an extension of Roe's method that has been successfully used to solve gas dynamic equations. As far as the two-fluid model is hyperbolic, this numerical method seems very efficient for the numerical solution of two-phase flow problems. The scheme was applied both to shock tube problems and to standard tests for two-fluid computer codes. The second part describes the numerical method in the three dimensional case. The authors discuss also some improvements performed to obtain a fully implicit solution method that provides fast running steady state calculations. Such a scheme is not implemented in a thermal-hydraulic computer code devoted to 3-D steady-state and transient computations. Some results obtained for Pressurised Water Reactors concerning upper plenum calculations and a steady state flow in the core with rod bow effect evaluation are presented. In practice these new numerical methods have proved to be stable on non staggered grids and capable of generating accurate non oscillating solutions for two-phase flow calculations

Effect of local automatic control rods on three-dimensional calculations of the power distribution in an RBMK

International Nuclear Information System (INIS)

Pogosbekyan, L.R.; Lysov, D.A.; Bronitskii, L.L.

1993-01-01

Numerical simulators and information systems that support nuclear reactor operators must have fast models to estimate how fuel reloads and control rod displacement affect neutron and power distributions in the core. The consequences of reloads and control rod displacement cannot be evaluated correctly without considering local automatic control-rod operations in maintaining the radial power distribution. Fast three-dimensional models to estimate the effects of reloads and displacement of the control and safety rods have already been examined. I.V. Zonov et al. used the following assumptions in their calculational model: (1) the full-scale problem could be reduced a three-dimensional fragment of a locally perturbed core, and (2) the boundary conditions of the fragment and its total power were constant. The last assumption considers approximately how local automatic control rods stabilize the radial power distribution, but three dimensional calculations with these rods are not considered. These assumptions were introduced to obtain high computational speed. I.L. Bronitskii et al. considered in more detail how moving the local automatic control rods affect the power dimensional in the three-dimensional fragment, because, with on-line monitoring of the reload process, information on control rod positions is periodically renewed, and the calculations are done in real time. This model to predict the three-dimensional power distribution to (1) do a preliminary reload analysis, and (2) prepare the core for reloading did not consider the effect of perturbations from the local automatic control rods. Here we examine a model of a stationary neutron distribution. On one hand it gives results in an acceptable computation time; on the other it is a full-scale three-dimensional model and considers how local automatic control rods affect both the radial and axial power distribution

Three-dimensional solution structure of a DNA duplex containing the BclI restriction sequence: Two-dimensional NMR studies, distance geometry calculations, and refinement by back-calculation of the NOESY spectrum

International Nuclear Information System (INIS)

Banks, K.M.; Hare, D.R.; Reid, B.R.

1989-01-01

A three-dimensional solution structure for the self-complementary dodecanucleotide [(d-GCCTGATCAGGC)] 2 has been determined by distance geometry with further refinements being performed after back-calculation of the NOESY spectrum. This DNA dodecamer contains the hexamer [d(TGATCA)] 2 recognized and cut by the restriction endonuclease BclI, and its structure was determined in hopes of obtaining a better understanding of the sequence-specific interactions which occur between proteins and DNA. Preliminary examination of the structure indicates the structure is underwound with respect to idealized B-form DNA though some of the local structural parameters (glycosyl torsion angle and pseudorotation angle) suggest a B-family type of structure is present. This research demonstrates the requirements (resonance assignments, interproton distance measurements, distance geometry calculations, and NOESY spectra back-calculation) to generate experimentally self-consistent solution structures for short DNA sequences

One dimensional benchmark calculations using diffusion theory

International Nuclear Information System (INIS)

Ustun, G.; Turgut, M.H.

1986-01-01

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

Point kinetics improvements to evaluate three-dimensional effects in transients calculation

International Nuclear Information System (INIS)

Castellotti, U.

1987-01-01

A calculation method, which considers the flux axial perturbations in the parameters related to the reactivity within a point kinetics model, is described. The method considered uses axial factors of consideration which act on the thermohydraulic variables included in the reactivity calculation. The PUMA three-dimensional code as reference model for the comparisons, is used. The limitations inherent to the reactivity balance of the point models used in the transients calculation, are given. (Author)

Accelerating the discovery of hidden two-dimensional magnets using machine learning and first principle calculations

Science.gov (United States)

Miyazato, Itsuki; Tanaka, Yuzuru; Takahashi, Keisuke

2018-02-01

Two-dimensional (2D) magnets are explored in terms of data science and first principle calculations. Machine learning determines four descriptors for predicting the magnetic moments of 2D materials within reported 216 2D materials data. With the trained machine, 254 2D materials are predicted to have high magnetic moments. First principle calculations are performed to evaluate the predicted 254 2D materials where eight undiscovered stable 2D materials with high magnetic moments are revealed. The approach taken in this work indicates that undiscovered materials can be surfaced by utilizing data science and materials data, leading to an innovative way of discovering hidden materials.

Three-dimensional static and dynamic reactor calculations by the nodal expansion method

International Nuclear Information System (INIS)

Christensen, B.

1985-05-01

This report reviews various method for the calculation of the neutron-flux- and power distribution in an nuclear reactor. The nodal expansion method (NEM) is especially described in much detail. The nodal expansion method solves the diffusion equation. In this method the reactor core is divided into nodes, typically 10 to 20 cm in each direction, and the average flux in each node is calculated. To obtain the coupling between the nodes the local flux inside each node is expressed by use of a polynomial expansion. The expansion is one-dimensional, so inside each node such three expansions occur. To calculate the expansion coefficients it is necessary that the polynomial expansion is a solution to the one-dimensional diffusion equation. When the one-dimensional diffusion equation is established a term with the transversal leakage occur, and this term is expanded after the same polynomials. The resulting equation system with the expansion coefficients as the unknowns is solved with weigthed residual technique. The nodal expansion method is built into a computer program (also called NEM), which is divided into two parts, one part for steady-state calculations and one part for dynamic calculations. It is possible to take advantage of symmetry properties of the reactor core. The program is very flexible with regard to the number of energy groups, the node size, the flux expansion order and the transverse leakage expansion order. The boundary of the core is described by albedos. The program and input to it are described. The program is tested on a number of examples extending from small theoretical one up to realistic reactor cores. Many calculations are done on the wellknown IAEA benchmark case. The calculations have tested the accuracy and the computing time for various node sizes and polynomial expansions. In the dynamic examples various strategies for variation of the time step-length have been tested. (author)

Improvement of the efficiency of two-dimensional multigroup transport calculations assuming isotropic reflection with multilevel spatial discretisation

International Nuclear Information System (INIS)

Stankovski, Z.; Zmijarevic, I.

1987-06-01

This paper presents two approximations used in multigroup two-dimensional transport calculations in large, very homogeneous media: isotropic reflection together with recently proposed group-dependent spatial representations. These approximations are implemented as standard options in APOLLO 2 assembly transport code. Presented example calculations show that significant savings in computational costs are obtained while preserving the overall accuracy

Two-dimensional magnetohydrodynamic calculations for a 5 MJ plasma focus

International Nuclear Information System (INIS)

Maxon, S.

1983-01-01

This article describes the calculation of the performance of a 5 MJ plasma focus using a two-dimensional magnetohydrodynamic (2-D MHD) code. Discusses two configurations, a solid and a hollow anode. Finds an instability in the current sheath of the hollow anode which has the characteristics of the short wave length sausage instability. As the current sheath reaches the axis, the numerical solution is seen to break down. When the numerical solution breaks down, the code shows a splitting of the current sheath (from the axis to the anode) and the loss of a large amount of magnetic energy. Current-sheath stagnation is observed in the hollow anode configuration

Rotational excitation of H2O by para-H2 from an adiabatically reduced dimensional potential.

Science.gov (United States)

Scribano, Yohann; Faure, Alexandre; Lauvergnat, David

2012-03-07

Cross sections and rate coefficients for low lying rotational transitions in H(2)O colliding with para-hydrogen pH(2) are computed using an adiabatic approximation which reduces the dimensional dynamics from a 5D to a 3D problem. Calculations have been performed at the close-coupling level using the recent potential of Valiron et al. [J. Chem. Phys. 129, 134306 (2008)]. A good agreement is found between the reduced adiabatic calculations and the 5D exact calculations, with an impressive time saving and memory gain. This adiabatic reduction of dimensionality seems very promising for scattering studies involving the excitation of a heavy target molecule by a light molecular projectile. © 2012 American Institute of Physics

A GPU-based calculation using the three-dimensional FDTD method for electromagnetic field analysis.

Science.gov (United States)

Nagaoka, Tomoaki; Watanabe, Soichi

2010-01-01

Numerical simulations with the numerical human model using the finite-difference time domain (FDTD) method have recently been performed frequently in a number of fields in biomedical engineering. However, the FDTD calculation runs too slowly. We focus, therefore, on general purpose programming on the graphics processing unit (GPGPU). The three-dimensional FDTD method was implemented on the GPU using Compute Unified Device Architecture (CUDA). In this study, we used the NVIDIA Tesla C1060 as a GPGPU board. The performance of the GPU is evaluated in comparison with the performance of a conventional CPU and a vector supercomputer. The results indicate that three-dimensional FDTD calculations using a GPU can significantly reduce run time in comparison with that using a conventional CPU, even a native GPU implementation of the three-dimensional FDTD method, while the GPU/CPU speed ratio varies with the calculation domain and thread block size.

An alternative pseudo-harmonics methodology; application to the reactors two-dimensional calculations

International Nuclear Information System (INIS)

Abreu, M.P. de.

1988-01-01

An alternative pseudo-harmonics method for two-dimensional reactor calculations is presented together with some one-energy group results, namely, eigenvalue and flux reconstruction. A brief description of the Standard and Modified versions of the method is presented for critical purposes, i.e., it was intended to discuss the previously developed versions and in some sense to improve the solution of the K-th eigenvalue and flux terms of the corresponding expansions. Intense and localized perturbations, where a significant imbalance between neutron production and destruction rates exists, were simulated. Since convergence in flux and eigenvalue were achieved for all test-cases, there is a tendency to consider the alternative method to be very promising for two-dimensional calculations. (author)

Role of the dimensionality of the [GaX]2 network in the Zintl phases EuGa2X2

KAUST Repository

Singh, Nirpendra

2012-11-28

The structural, electronic, magnetic, optical, and thermoelectric properties of EuGa2X2 (X = P, As, and Sb) are investigated using first principles calculations (taking into account the onsite Coulomb interaction) and the semi-classical Boltzmanntheory. The divalent nature of Eu fulfils the Zintl principle as is confirmed by the calculated total magnetic moments of ∼7 μB. A metallic behavior is obtained for all compounds. The optical spectra originate mainly from the transitions between occupied Eu 4f states and unoccupied Eu 5d states. It is demonstrated that the two-dimensional [Ga(P/As)]2 network in EuGa2P2 and EuGa2As2 is favorable for thermoelectric applications as compared to the three-dimensional [GaSb]2 network in EuGa2Sb2.

Improvements in EBR-2 core depletion calculations

International Nuclear Information System (INIS)

Finck, P.J.; Hill, R.N.; Sakamoto, S.

1991-01-01

The need for accurate core depletion calculations in Experimental Breeder Reactor No. 2 (EBR-2) is discussed. Because of the unique physics characteristics of EBR-2, it is difficult to obtain accurate and computationally efficient multigroup flux predictions. This paper describes the effect of various conventional and higher order schemes for group constant generation and for flux computations; results indicate that higher-order methods are required, particularly in the outer regions (i.e. the radial blanket). A methodology based on Nodal Equivalence Theory (N.E.T.) is developed which allows retention of the accuracy of a higher order solution with the computational efficiency of a few group nodal diffusion solution. The application of this methodology to three-dimensional EBR-2 flux predictions is demonstrated; this improved methodology allows accurate core depletion calculations at reasonable cost. 13 refs., 4 figs., 3 tabs

First principles calculation of two dimensional antimony and antimony arsenide

Energy Technology Data Exchange (ETDEWEB)

Pillai, Sharad Babu, E-mail: sbpillai001@gmail.com; Narayan, Som; Jha, Prafulla K. [Department. of Physics, Faculty of Science, The M. S. University of Baroda, Vadodara-390002 (India); Dabhi, Shweta D. [Department of Physics, Maharaja Krishnakumarsinhji Bhavnagar University, Bhavnagar-364001 (India)

2016-05-23

This work focuses on the strain dependence of the electronic properties of two dimensional antimony (Sb) material and its alloy with As (SbAs) using density functional theory based first principles calculations. Both systems show indirect bandgap semiconducting character which can be transformed into a direct bandgap material with the application of relatively small strain.

K-FIX: a computer program for transient, two-dimensional, two-fluid flow. THREED: an extension of the K-FIX code for three-dimensional calculations

International Nuclear Information System (INIS)

Rivard, W.C.; Torrey, M.D.

1978-10-01

The transient, two-dimensional, two-fluid code K-FIX has been extended to perform three-dimensional calculations. This capability is achieved by adding five modification sets of FORTRAN statements to the basic two-dimensional code. The modifications are listed and described, and a complete listing of the three-dimensional code is provided. Results of an example problem are provided for verification

Three-dimensional TDHF calculation for reactions of unstable nuclei

Energy Technology Data Exchange (ETDEWEB)

Kim, Ka-Hae; Otsuka, Takaharu [Tokyo Univ. (Japan). Dept. of Physics; Bonche, P.

1998-07-01

The fusion is studied for reactions between a stable and an unstable nuclei with neutron skin. The reactions {sup 16,28}O+{sup 40}Ca and {sup 16}O+{sup 16,28}O are taken as examples, and the three-dimensional time-dependent Hartree-Fock method with the full Skyrme interaction is used. It is confirmed that the fusion cross section in low-energy region is sensitive to the interaction used in the calculation. (author)

A novel three dimensional semimetallic MoS{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Tang, Zhen-Kun [Beijing Computational Science Research Center, Beijing 100084 (China); Departments of Physics and Electronics, Hengyang Normal University, Hengyang 421008 (China); Zhang, Hui; Liu, Li-Min, E-mail: limin.liu@csrc.ac.cn [Beijing Computational Science Research Center, Beijing 100084 (China); Liu, Hao [Chengdu Green Energy and Green Manufacturing Technology R and D Center, Chengdu, Sichuan 610207 (China); Lau, Woon-Ming [Beijing Computational Science Research Center, Beijing 100084 (China); Chengdu Green Energy and Green Manufacturing Technology R and D Center, Chengdu, Sichuan 610207 (China)

2014-05-28

Transition metal dichalcogenides (TMDs) have many potential applications, while the performances of TMDs are generally limited by the less surface active sites and the poor electron transport efficiency. Here, a novel three-dimensional (3D) structure of molybdenum disulfide (MoS{sub 2}) with larger surface area was proposed based on first-principle calculations. 3D layered MoS{sub 2} structure contains the basal surface and joint zone between the different nanoribbons, which is thermodynamically stable at room temperature, as confirmed by first principles molecular dynamics calculations. Compared the two-dimensional layered structures, the 3D MoS{sub 2} not only owns the large surface areas but also can effectively avoid the aggregation. Interestingly, although the basal surface remains the property of the intrinsic semiconductor as the bulk MoS{sub 2}, the joint zone of 3D MoS{sub 2} exhibits semimetallic, which is derived from degenerate 3d orbitals of the Mo atoms. The high stability, large surface area, and high conductivity make 3D MoS{sub 2} have great potentials as high performance catalyst.

Calculation of band alignments and quantum confinement effects in zero- and one-dimensional pseudomorphic structures

International Nuclear Information System (INIS)

Yang, M.; Sturm, J.C.; Prevost, J.

1997-01-01

The strain field distributions and band lineups of zero-dimensional and one-dimensional strained pseudomorphic semiconductor particles inside a three-dimensional matrix of another semiconductor have been studied. The resulting strain in the particle and the matrix leads to band alignments considerably different from that in the conventional two-dimensional (2D) pseudomorphic growth case. The models are first applied to an ideal spherical and cylindrical Si 1-x Ge x particle in a large Si matrix. In contrast to the 2D case, the band alignments for both structures are predicted to be strongly type II, where the conduction-band edge and the valence-band edge of the Si matrix are both significantly lower than those in the Si 1-x Ge x inclusion, respectively. Band lineups and the lowest electron endash heavy-hole transition energies of a pseudomorphic V-groove Si 1-x Ge x quantum wire inside a large Si matrix have been calculated numerically for different size structures. The photoluminescence energies of a large Si 1-x Ge x V-groove structure on Si will be lower than those of conventional 2D strained Si 1-x Ge x for similar Ge contents. copyright 1997 The American Physical Society

Eight-dimensional quantum reaction rate calculations for the H+CH4 and H2+CH3 reactions on recent potential energy surfaces.

Science.gov (United States)

Zhou, Yong; Zhang, Dong H

2014-11-21

Eight-dimensional (8D) transition-state wave packet simulations have been performed on two latest potential energy surfaces (PES), the Zhou-Fu-Wang-Collins-Zhang (ZFWCZ) PES [Y. Zhou, B. Fu, C. Wang, M. A. Collins, and D. H. Zhang, J. Chem. Phys. 134, 064323 (2011)] and the Xu-Chen-Zhang (XCZ)-neural networks (NN) PES [X. Xu, J. Chen, and D. H. Zhang, Chin. J. Chem. Phys. 27, 373 (2014)]. Reaction rate constants for both the H+CH4 reaction and the H2+CH3 reaction are calculated. Simulations of the H+CH4 reaction based on the XCZ-NN PES show that the ZFWCZ PES predicts rate constants with reasonable high accuracy for low temperatures while leads to slightly lower results for high temperatures, in line with the distribution of interpolation error associated with the ZFWCZ PES. The 8D H+CH4 rate constants derived on the ZFWCZ PES compare well with full-dimensional 12D results based on the equivalent m-ZFWCZ PES, with a maximum relative difference of no more than 20%. Additionally, very good agreement is shown by comparing the 8D XCZ-NN rate constants with the 12D results obtained on the ZFWCZ-WM PES, after considering the difference in static barrier height between these two PESs. The reaction rate constants calculated for the H2+CH3 reaction are found to be in good consistency with experimental observations.

Method for coupling two-dimensional to three-dimensional discrete ordinates calculations

International Nuclear Information System (INIS)

Thompson, J.L.; Emmett, M.B.; Rhoades, W.A.; Dodds, H.L. Jr.

1985-01-01

A three-dimensional (3-D) discrete ordinates transport code, TORT, has been developed at the Oak Ridge National Laboratory for radiation penetration studies. It is not feasible to solve some 3-D penetration problems with TORT, such as a building located a large distance from a point source, because (a) the discretized 3-D problem is simply too big to fit on the computer or (b) the computing time (and corresponding cost) is prohibitive. Fortunately, such problems can be solved with a hybrid approach by coupling a two-dimensional (2-D) description of the point source, which is assumed to be azimuthally symmetric, to a 3-D description of the building, the region of interest. The purpose of this paper is to describe this hybrid methodology along with its implementation and evaluation in the DOTTOR (Discrete Ordinates to Three-dimensional Oak Ridge Transport) code

Two-dimensional DORT discrete ordinates X-Y geometry neutron flux calculations for the Halden Heavy Boiling Water Reactor core configurations

Energy Technology Data Exchange (ETDEWEB)

Slater, C.O.

1990-07-01

Results are reported for two-dimensional discrete ordinates, X-Y geometry calculations performed for seven Halden Heavy Boiling Water Reactor core configurations. The calculations were performed in support of an effort to reassess the neutron fluence received by the reactor vessel. Nickel foil measurement data indicated considerable underprediction of fluences by the previously used multigroup removal- diffusion method. Therefore, calculations by a more accurate method were deemed appropriate. For each core configuration, data are presented for (1) integral fluxes in the core and near the vessel wall, (2) neutron spectra at selected locations, (3) isoflux contours superimposed on the geometry models, (4) plots of the geometry models, and (5) input for the calculations. The initial calculations were performed with several mesh sizes. Comparisons of the results from these calculations indicated that the uncertainty in the calculated fluxes should be less than 10%. However, three-dimensional effects (such as axial asymmetry in the fuel loading) could contribute to much greater uncertainty in the calculated neutron fluxes. 7 refs., 22 figs., 11 tabs.

Calculation of exact vibrational spectra for P{sub 2}O and CH{sub 2}NH using a phase space wavelet basis

Energy Technology Data Exchange (ETDEWEB)

Halverson, Thomas, E-mail: tom.halverson@ttu.edu; Poirier, Bill [Department of Chemistry and Biochemistry and Department of Physics, Texas Tech University, P.O. Box 41061, Lubbock, Texas 79409-1061 (United States)

2014-05-28

‘‘Exact” quantum dynamics calculations of vibrational spectra are performed for two molecular systems of widely varying dimensionality (P{sub 2}O and CH{sub 2}NH), using a momentum-symmetrized Gaussian basis. This basis has been previously shown to defeat exponential scaling of computational cost with system dimensionality. The calculations were performed using the new “SWITCHBLADE” black-box code, which utilizes both dimensionally independent algorithms and massive parallelization to compute very large numbers of eigenstates for any fourth-order force field potential, in a single calculation. For both molecules considered here, many thousands of vibrationally excited states were computed, to at least an “intermediate” level of accuracy (tens of wavenumbers). Future modifications to increase the accuracy to “spectroscopic” levels, along with other potential future improvements of the new code, are also discussed.

The spectral code Apollo2: from lattice to 2D core calculations

International Nuclear Information System (INIS)

Coste-Delclaux, M.; Santandrea, S.; Damian, F.; Blanc-Tranchant, P.; Zmijarevic, I.; Santamarina, A.

2005-01-01

Apollo2 is a powerful code dedicated to neutron transport, it is a highly qualified tool for a wide range of applications from research and development studies to industrial applications. Today Apollo2 is part of several advanced 3-dimensional nuclear code packages dedicated to reactor physics, fuel cycle, criticality and safety analysis. The presentations have been organized into 7 topics: -) an introduction to Apollo2, -) cross-sections, -) flux calculation, -) advanced applications, -) Apollo2 users, specialized packages, -) qualification program, and -) the future of Apollo2. This document gathers only the slides of the presentations

The spectral code Apollo2: from lattice to 2D core calculations

Energy Technology Data Exchange (ETDEWEB)

Coste-Delclaux, M.; Santandrea, S.; Damian, F.; Blanc-Tranchant, P.; Zmijarevic, I. [CEA Saclay (DEN/DANS/SERMA), 91 - Gif-sur-Yvette (France); Santamarina, A. [CEA Cadarache (CEA/DEN/DER/SPRC), 13 - Saint Paul lez Durance (France)

2005-07-01

Apollo2 is a powerful code dedicated to neutron transport, it is a highly qualified tool for a wide range of applications from research and development studies to industrial applications. Today Apollo2 is part of several advanced 3-dimensional nuclear code packages dedicated to reactor physics, fuel cycle, criticality and safety analysis. The presentations have been organized into 7 topics: -) an introduction to Apollo2, -) cross-sections, -) flux calculation, -) advanced applications, -) Apollo2 users, specialized packages, -) qualification program, and -) the future of Apollo2. This document gathers only the slides of the presentations.

Continuous Energy, Multi-Dimensional Transport Calculations for Problem Dependent Resonance Self-Shielding

International Nuclear Information System (INIS)

Downar, T.

2009-01-01

The overall objective of the work here has been to eliminate the approximations used in current resonance treatments by developing continuous energy multi-dimensional transport calculations for problem dependent self-shielding calculations. The work here builds on the existing resonance treatment capabilities in the ORNL SCALE code system. The overall objective of the work here has been to eliminate the approximations used in current resonance treatments by developing continuous energy multidimensional transport calculations for problem dependent self-shielding calculations. The work here builds on the existing resonance treatment capabilities in the ORNL SCALE code system. Specifically, the methods here utilize the existing continuous energy SCALE5 module, CENTRM, and the multi-dimensional discrete ordinates solver, NEWT to develop a new code, CENTRM( ) NEWT. The work here addresses specific theoretical limitations in existing CENTRM resonance treatment, as well as investigates advanced numerical and parallel computing algorithms for CENTRM and NEWT in order to reduce the computational burden. The result of the work here will be a new computer code capable of performing problem dependent self-shielding analysis for both existing and proposed GENIV fuel designs. The objective of the work was to have an immediate impact on the safety analysis of existing reactors through improvements in the calculation of fuel temperature effects, as well as on the analysis of more sophisticated GENIV/NGNP systems through improvements in the depletion/transmutation of actinides for Advanced Fuel Cycle Initiatives.

Two-dimensional magnetohydrodynamic calculations for a 5 MJ plasma focus

International Nuclear Information System (INIS)

Maxon, S.

1979-01-01

The performance of a 5 MJ plasma focus is calculated using our two-dimensional magnetohydrodynamic (2-D MHD) code. Two configurations are discussed, a solid and a hollow anode. In the case of the hollow anode, we find an instability in the current sheath which has the characteristics of the short wave length sausage instability. As the current sheath reaches the axis, the numerical solution is seen to break down. Just before this time, plasma parameters take on the characteristic values rho/rho 0 = 143, kT/sup i/ = 7.4 keV, B/sub theta/ = 4.7 MG, and V/sub z/ = 60 cm/μs for a zone with r = 0.2 mm. When the numerical solution breaks down, the code shows a splitting of the current sheath (from the axis to the anode) and the loss of a large amount of magnetic energy. Current-sheath stagnation is observed in the hollow anode configuration, also

Advanced numerical methods for three dimensional two-phase flow calculations in PWR

International Nuclear Information System (INIS)

Toumi, I.; Gallo, D.; Royer, E.

1997-01-01

This paper is devoted to new numerical methods developed for three dimensional two-phase flow calculations. These methods are finite volume numerical methods. They are based on an extension of Roe's approximate Riemann solver to define convective fluxes versus mean cell quantities. To go forward in time, a linearized conservative implicit integrating step is used, together with a Newton iterative method. We also present here some improvements performed to obtain a fully implicit solution method that provides fast running steady state calculations. This kind of numerical method, which is widely used for fluid dynamic calculations, is proved to be very efficient for the numerical solution to two-phase flow problems. This numerical method has been implemented for the three dimensional thermal-hydraulic code FLICA-4 which is mainly dedicated to core thermal-hydraulic transient and steady-state analysis. Hereafter, we will also find some results obtained for the EPR reactor running in a steady-state at 60% of nominal power with 3 pumps out of 4, and a thermal-hydraulic core analysis for a 1300 MW PWR at low flow steam-line-break conditions. (author)

Influence of cusps and intersections on the calculation of the Wilson loop in ν-dimensional space

International Nuclear Information System (INIS)

Bezerra, V.B.

1984-01-01

A discussion is given about the influence of cusps and intersections on the calculation of the Wilson Loop in ν-dimensional space. In particular, for the two-dimensional case, it is shown that there are no divergences. (Author) [pt

Gas dynamics of H II regions. II. Two-dimensional axisymmetric calculations

International Nuclear Information System (INIS)

Bodenheimer, P.; Tenorio-Tagle, G.; Yorke, H.W.

1979-01-01

The evolution of H II regions is calculated with a two-dimensional hydrodynamic numerical procedure under the assumption that the exciting star is born within a cool molecular cloud whose density is about 10 3 particles cm -3 . As the ionization of the cloud's edge is completed, a large pressure gradient is set up and ionized cloud material expands into the ionized low-density (1 particle cm -3 ) intercloud medium, with velocities larger than 30 km s -1 .The calculations are made under the simplifying assumptions that (i) within the H II region, ionization equilibrium holds at all times, (ii) the ionization front is a discontinuity, thus its detailed structure is not calculated, (iii) the temperature of each region (H II region, neutral cloud, and intercloud medium) is constant in time, (iv) all ionizing photons come radially from the exciting star. Four cases are calculated and compared with observations: (1) the edge of the cloud is overrun by a supersonic ionization front, (2) the initial Stroemgren sphere surrounding the star lies deep inside the cloud, thus the cloud's edge is ionized by a subsonic ionization front, (3) the ionization front breaks through two opposite faces of the same cloud simultaneously, (4) the flow encounters an isolated globule of density 10 3 particles cm -3 shortly after emerging from the molecular cloud.The phenomena here considered show how evolving H II regions are an important input of kinetic energy to the interstellar medium

Effective Hamiltonian for 2-dimensional arbitrary spin Ising model

International Nuclear Information System (INIS)

Sznajd, J.; Polska Akademia Nauk, Wroclaw. Inst. Niskich Temperatur i Badan Strukturalnych)

1983-08-01

The method of the reduction of the generalized arbitrary-spin 2-dimensional Ising model to spin-half Ising model is presented. The method is demonstrated in detail by calculating the effective interaction constants to the third order in cumulant expansion for the triangular spin-1 Ising model (the Blume-Emery-Griffiths model). (author)

Numerical method for three dimensional steady-state two-phase flow calculations

International Nuclear Information System (INIS)

Raymond, P.; Toumi, I.

1992-01-01

This paper presents the numerical scheme which was developed for the FLICA-4 computer code to calculate three dimensional steady state two phase flows. This computer code is devoted to steady state and transient thermal hydraulics analysis of nuclear reactor cores 1,3 . The first section briefly describes the FLICA-4 flow modelling. Then in order to introduce the numerical method for steady state computations, some details are given about the implicit numerical scheme based upon an approximate Riemann solver which was developed for calculation of flow transients. The third section deals with the numerical method for steady state computations, which is derived from this previous general scheme and its optimization. We give some numerical results for steady state calculations and comparisons on required CPU time and memory for various meshing and linear system solvers

Three-dimensional electron-beam dose calculations

International Nuclear Information System (INIS)

Shiu, A.S.

1988-01-01

The MDAH pencil-beam algorithm developed by Hogstrom et al (1981) has been widely used in clinics for electron-beam dose calculations for radiotherapy treatment planning. The primary objective of this research was to address several deficiencies of that algorithm and to develop an enhanced version. Two enhancements were incorporated into the pencil-beam algorithm; one models fluence rather than planar fluence, and the other models the bremsstrahlung dose using measured beam data. Comparisons of the resulting calculated dose distributions with measured dose distributions for several test phantoms have been made. From these results it is concluded (1) that the fluence-based algorithm is more accurate to use for the dose calculation in an inhomogeneous slab phantom, and (2) the fluence-based calculation provides only a limited improvement to the accuracy the calculated dose in the region just downstream of the lateral edge of an inhomogeneity. A pencil-beam redefinition model was developed for the calculation of electron-beam dose distributions in three dimensions

A finite element method for calculating the 3-dimensional magnetic fields of cyclotron

International Nuclear Information System (INIS)

Zhao Xiaofeng

1986-01-01

A series of formula of the finite element method (scalar potential) for calculating the three-dimensional magnetic field of the main magnet of a sector focused cyclotron, and the realization method of the periodic boundary conditions in the code are given

Two-dimensional discrete ordinates photon transport calculations for brachytherapy dosimetry applications

International Nuclear Information System (INIS)

Daskalov, G.M.; Baker, R.S.; Little, R.C.; Rogers, D.W.O.; Williamson, J.F.

2000-01-01

The DANTSYS discrete ordinates computer code system is applied to quantitative estimation of water kerma rate distributions in the vicinity of discrete photon sources with energies in the 20- to 800-keV range in two-dimensional cylindrical r-z geometry. Unencapsulated sources immersed in cylindrical water phantoms of 40-cm diameter and 40-cm height are modeled in either homogeneous phantoms or shielded by Ti, Fe, and Pb filters with thicknesses of 1 and 2 mean free paths. The obtained dose results are compared with corresponding photon Monte Carlo simulations. A 210-group photon cross-section library for applications in this energy range is developed and applied, together with a general-purpose 42-group library developed at Los Alamos National Laboratory, for DANTSYS calculations. The accuracy of DANTSYS with the 42-group library relative to Monte Carlo exhibits large pointwise fluctuations from -42 to +84%. The major cause for the observed discrepancies is determined to be the inadequacy of the weighting function used for the 42-group library derivation. DANTSYS simulations with a finer 210-group library show excellent accuracy on and off the source transverse plane relative to Monte Carlo kerma calculations, varying from minus4.9 to 3.7%. The P 3 Legendre polynomial expansion of the angular scattering function is shown to be sufficient for accurate calculations. The results demonstrate that DANTSYS is capable of calculating photon doses in very good agreement with Monte Carlo and that the multigroup cross-section library and efficient techniques for mitigation of ray effects are critical for accurate discrete ordinates implementation

Applications of energy-release-rate techniques to part-through cracks in plates and cylinders. Volume 2. ORVIRT: a finite element program for energy release rate calculations for 2-dimensional and 3-dimensional crack models

International Nuclear Information System (INIS)

Bass, B.R.; Bryson, J.W.

1983-02-01

Certain studies of fracture phenomena, such as pressurized-thermal-shock of cracked structures, require that crack tip parameters be determined for combined thermal and mechanical loads. A method is proposed here that modifies the isothermal formulation of deLorenzi to account for thermal strains in cracked bodies. The formulation has been implemented in the virtual-crack-extension program ORVIRT (Oak Ridge VIRTual-Crack-Extension). Program ORVIRT performs energy release rate calculations for both 2- and 3-dimensional nonlinear models of crack configurations in engineering structures. Two applications of the ORVIRT program are described. In the first, semielliptical surface cracks in an experimental test vessel are analyzed under elastic-plastic conditions using the finite element method. The second application is a thick-walled test vessel subjected to combined pressure and thermal shock loading

Accelerating three-dimensional FDTD calculations on GPU clusters for electromagnetic field simulation.

Science.gov (United States)

Nagaoka, Tomoaki; Watanabe, Soichi

2012-01-01

Electromagnetic simulation with anatomically realistic computational human model using the finite-difference time domain (FDTD) method has recently been performed in a number of fields in biomedical engineering. To improve the method's calculation speed and realize large-scale computing with the computational human model, we adapt three-dimensional FDTD code to a multi-GPU cluster environment with Compute Unified Device Architecture and Message Passing Interface. Our multi-GPU cluster system consists of three nodes. The seven GPU boards (NVIDIA Tesla C2070) are mounted on each node. We examined the performance of the FDTD calculation on multi-GPU cluster environment. We confirmed that the FDTD calculation on the multi-GPU clusters is faster than that on a multi-GPU (a single workstation), and we also found that the GPU cluster system calculate faster than a vector supercomputer. In addition, our GPU cluster system allowed us to perform the large-scale FDTD calculation because were able to use GPU memory of over 100 GB.

First-principles calculation of electronic transport in low-dimensional disordered superconductors

Science.gov (United States)

Conduit, G. J.; Meir, Y.

2011-08-01

We present a novel formulation to calculate transport through disordered superconductors connected between two metallic leads. An exact analytical expression for the current is derived and applied to a superconducting sample described by the negative-U Hubbard model. A Monte Carlo algorithm that includes thermal phase and amplitude fluctuations of the superconducting order parameter is employed, and a new efficient algorithm is described. This improved routine allows access to relatively large systems, which we demonstrate by applying it to several cases, including superconductor-normal interfaces and Josephson junctions. Moreover, we can link the phenomenological parameters describing these effects to the underlying microscopic variables. The effects of decoherence and dephasing are shown to be included in the formulation, which allows the unambiguous characterization of the Kosterlitz-Thouless transition in two-dimensional systems and the calculation of the finite resistance due to vortex excitations in quasi-one-dimensional systems. Effects of magnetic fields can be easily included in the formalism, and are demonstrated for the Little-Parks effect in superconducting cylinders. Furthermore, the formalism enables us to map the local super and normal currents, and the accompanying electrical potentials, which we use to pinpoint and visualize the emergence of resistance across the superconductor-insulator transition.

(d -2 ) -Dimensional Edge States of Rotation Symmetry Protected Topological States

Science.gov (United States)

Song, Zhida; Fang, Zhong; Fang, Chen

2017-12-01

We study fourfold rotation-invariant gapped topological systems with time-reversal symmetry in two and three dimensions (d =2 , 3). We show that in both cases nontrivial topology is manifested by the presence of the (d -2 )-dimensional edge states, existing at a point in 2D or along a line in 3D. For fermion systems without interaction, the bulk topological invariants are given in terms of the Wannier centers of filled bands and can be readily calculated using a Fu-Kane-like formula when inversion symmetry is also present. The theory is extended to strongly interacting systems through the explicit construction of microscopic models having robust (d -2 )-dimensional edge states.

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

International Nuclear Information System (INIS)

Pollard, J.P.

1977-01-01

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

Two dimensional magnetic field calculations for the SSC dipole magnets

International Nuclear Information System (INIS)

Krefta, M.P.; Pavlik, D.

1991-01-01

In this work two-dimensional methods are used to calculate the magnetic fields throughout the cross section of a SSC dipole magnet. Analytic techniques, which are based on closed form solutions to the defining field equations, are used to calculate the multipole content for any specified conductor positioning. The method is extended to investigate the effects of radial slots or keyways in the iron yoke. The multipole components of field, directly attributable to the slots or keyways, are examined as a function of size and location. It is shown that locating the slots or keyways at the magnet pole centers has a large effect on the multipole components; whereas, locating the keyways between the magnet poles has little effect on any of the multipoles. The investigation of nonlinear effects such as ferromagnetic saturation or superconductor magnetization relies on the use of numerical methods such as the finite element method. The errors associated with these codes are explained in terms of numerical round-off, spatial discretization error and the representation of distant boundaries. A method for increasing the accuracy of the multipole calculation from finite element solutions is set forth. It is shown that calculated multipole coefficients are sensitive to boundary conditions external to the cold mass during conditions of magnetic saturation

Beam shape coefficients calculation for an elliptical Gaussian beam with 1-dimensional quadrature and localized approximation methods

Science.gov (United States)

Wang, Wei; Shen, Jianqi

2018-06-01

The use of a shaped beam for applications relying on light scattering depends much on the ability to evaluate the beam shape coefficients (BSC) effectively. Numerical techniques for evaluating the BSCs of a shaped beam, such as the quadrature, the localized approximation (LA), the integral localized approximation (ILA) methods, have been developed within the framework of generalized Lorenz-Mie theory (GLMT). The quadrature methods usually employ the 2-/3-dimensional integrations. In this work, the expressions of the BSCs for an elliptical Gaussian beam (EGB) are simplified into the 1-dimensional integral so as to speed up the numerical computation. Numerical results of BSCs are used to reconstruct the beam field and the fidelity of the reconstructed field to the given beam field is estimated. It is demonstrated that the proposed method is much faster than the 2-dimensional integrations and it can acquire more accurate results than the LA method. Limitations of the quadrature method and also the LA method in the numerical calculation are analyzed in detail.

Quantum Monte Carlo calculation of the Fermi-liquid parameters in the two-dimensional electron gas

International Nuclear Information System (INIS)

Kwon, Y.; Ceperley, D.M.; Martin, R.M.

1994-01-01

Excitations of the two-dimensional electron gas, including many-body effects, are calculated with a variational Monte Carlo method. Correlated sampling is introduced to calculate small energy differences between different excitations. The usual pair-product (Slater-Jastrow) trial wave function is found to lack certain correlations entirely so that backflow correlation is crucial. From the excitation energies calculated here, we determine Fermi-liquid parameters and related physical quantities such as the effective mass and the Lande g factor of the system. Our results for the effective mass are compared with previous analytic calculations

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

International Nuclear Information System (INIS)

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

2005-01-01

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

The multi-dimensional module of CATHARE 2 description and application

Energy Technology Data Exchange (ETDEWEB)

Barre, F.; Dor, I.; Sun, C. [French Atomic Energy Commission (C.E.A.), Grenoble (France)

1995-09-01

In this paper, the three-dimensional module of CATHARE 2 is presented. It is based on a two-phase-flow six-equation model. A predictor/corrector multistep method, with an implicit behavior, is used to discretize the equations. Blowdown and boil-of analytical tests are used for an initial validation of the module. UPTF downcomer refill tests simulating the refill phase of a large-break loss-of-coolant accident are calculated. Additional models, including molecular and turbulent diffusion, are added in order to perform containment calculations.

The multi-dimensional module of CATHARE 2 description and application

International Nuclear Information System (INIS)

Barre, F.; Dor, I.; Sun, C.

1995-01-01

In this paper, the three-dimensional module of CATHARE 2 is presented. It is based on a two-phase-flow six-equation model. A predictor/corrector multistep method, with an implicit behavior, is used to discretize the equations. Blowdown and boil-of analytical tests are used for an initial validation of the module. UPTF downcomer refill tests simulating the refill phase of a large-break loss-of-coolant accident are calculated. Additional models, including molecular and turbulent diffusion, are added in order to perform containment calculations

Three dimensional model calculations of the global dispersion of high speed aircraft exhaust and implications for stratospheric ozone loss

Science.gov (United States)

Douglass, Anne R.; Rood, Richard B.; Jackman, Charles H.; Weaver, Clark J.

1994-01-01

Two-dimensional (zonally averaged) photochemical models are commonly used for calculations of ozone changes due to various perturbations. These include calculating the ozone change expected as a result of change in the lower stratospheric composition due to the exhaust of a fleet of supersonic aircraft flying in the lower stratosphere. However, zonal asymmetries are anticipated to be important to this sort of calculation. The aircraft are expected to be restricted from flying over land at supersonic speed due to sonic booms, thus the pollutant source will not be zonally symmetric. There is loss of pollutant through stratosphere/troposphere exchange, but these processes are spatially and temporally inhomogeneous. Asymmetry in the pollutant distribution contributes to the uncertainty in the ozone changes calculated with two dimensional models. Pollutant distributions for integrations of at least 1 year of continuous pollutant emissions along flight corridors are calculated using a three dimensional chemistry and transport model. These distributions indicate the importance of asymmetry in the pollutant distributions to evaluation of the impact of stratospheric aircraft on ozone. The implications of such pollutant asymmetries to assessment calculations are discussed, considering both homogeneous and heterogeneous reactions.

Recent Progress in GW-based Methods for Excited-State Calculations of Reduced Dimensional Systems

Science.gov (United States)

da Jornada, Felipe H.

2015-03-01

Ab initio calculations of excited-state phenomena within the GW and GW-Bethe-Salpeter equation (GW-BSE) approaches allow one to accurately study the electronic and optical properties of various materials, including systems with reduced dimensionality. However, several challenges arise when dealing with complicated nanostructures where the electronic screening is strongly spatially and directionally dependent. In this talk, we discuss some recent developments to address these issues. First, we turn to the slow convergence of quasiparticle energies and exciton binding energies with respect to k-point sampling. This is very effectively dealt with using a new hybrid sampling scheme, which results in savings of several orders of magnitude in computation time. A new ab initio method is also developed to incorporate substrate screening into GW and GW-BSE calculations. These two methods have been applied to mono- and few-layer MoSe2, and yielded strong environmental dependent behaviors in good agreement with experiment. Other issues that arise in confined systems and materials with reduced dimensionality, such as the effect of the Tamm-Dancoff approximation to GW-BSE, and the calculation of non-radiative exciton lifetime, are also addressed. These developments have been efficiently implemented and successfully applied to real systems in an ab initio framework using the BerkeleyGW package. I would like to acknowledge collaborations with Diana Y. Qiu, Steven G. Louie, Meiyue Shao, Chao Yang, and the experimental groups of M. Crommie and F. Wang. This work was supported by Department of Energy under Contract No. DE-AC02-05CH11231 and by National Science Foundation under Grant No. DMR10-1006184.

Calculation of the electrical of induction heating coils in two dimensional axissymmetric geometry

Energy Technology Data Exchange (ETDEWEB)

Nerg, J.; Partanen, J. [Lappeenranta University of Technology (Finland). Department of Energy Technology, Laboratory of Electrical Engineering

1997-12-31

The effect of the workpiece temperature on the electrical parameters of a plane, spiral inductor is discussed. The effect of workpiece temperature on the electrical efficiency, power transfer to the workpiece and electromagnetic distortion are also presented. Calculation is performed in two dimensional axissymmetric geometry using a FEM program. (orig.) 5 refs.

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

International Nuclear Information System (INIS)

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

1981-09-01

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

The nodal discrete-ordinate transport calculation of anisotropy scattering problem in three-dimensional cartesian geometry

International Nuclear Information System (INIS)

Wu Hongchun; Xie Zhongsheng; Zhu Xuehua

1994-01-01

The nodal discrete-ordinate transport calculating model of anisotropy scattering problem in three-dimensional cartesian geometry is given. The computing code NOTRAN/3D has been encoded and the satisfied conclusion is gained

CT liver volumetry using three-dimensional image data in living donor liver transplantation: Effects of slice thickness on volume calculation

Science.gov (United States)

Hori, Masatoshi; Suzuki, Kenji; Epstein, Mark L.; Baron, Richard L.

2011-01-01

The purpose was to evaluate a relationship between slice thickness and calculated volume on CT liver volumetry by comparing the results for images with various slice thicknesses including three-dimensional images. Twenty adult potential liver donors (12 men, 8 women; mean age, 39 years; range, 24–64) underwent CT with a 64-section multi-detector row CT scanner after intra-venous injection of contrast material. Four image sets with slice thicknesses of 0.625 mm, 2.5 mm, 5 mm, and 10 mm were used. First, a program developed in our laboratory for automated liver extraction was applied to CT images, and the liver boundary was obtained automatically. Then, an abdominal radiologist reviewed all images on which automatically extracted boundaries were superimposed, and edited the boundary on each slice to enhance the accuracy. Liver volumes were determined by counting of the voxels within the liver boundary. Mean whole liver volumes estimated with CT were 1322.5 cm3 on 0.625-mm, 1313.3 cm3 on 2.5-mm, 1310.3 cm3 on 5-mm, and 1268.2 cm3 on 10-mm images. Volumes calculated for three-dimensional (0.625-mm-thick) images were significantly larger than those for thicker images (Pvolumetry. If not, three-dimensional images could be essential. PMID:21850689

Calculation of three-dimensional fluid flow with multiple free surfaces

International Nuclear Information System (INIS)

Vander Vorst, M.J.; Chan, R.K.C.

1978-01-01

This paper presents a method for computing incompressible fluid flows with multiple free surfaces which are not restricted in their orientation. The method is presented in the context of the three-dimensional flow in a Mark I reactor pressure suppression system immediately following a postulated loss of coolant accident. The assumption of potential flow is made. The numerical method is a mixed Eulerian-Lagrangian formulation with the interior treated as Eulerian and the free surfaces as Lagrangian. The accuracy of solution hinges on the careful treatment of two important aspects. First, the Laplace equation for the potential is solved at interior points of the Eulerian finite difference mesh using a three-dimensional ''irregular star'' so that boundary conditions can be imposed at the exact position of the free surface. Second, the Lagrangian free surfaces are composed of triangular elements, upon each vertex of which is applied the fully nonlinear Bernoulli equation. One result of these calculations is the transient load on the suppression vessel during the vent clearing and bubble formation events of a loss of coolant accident

From Two- to Three-Dimensional Structures of a Supertetrahedral Boran Using Density Functional Calculations.

Science.gov (United States)

Getmanskii, Iliya V; Minyaev, Ruslan M; Steglenko, Dmitrii V; Koval, Vitaliy V; Zaitsev, Stanislav A; Minkin, Vladimir I

2017-08-14

With help of the DFT calculations and imposing of periodic boundary conditions the geometrical and electronic structures were investigated of two- and three-dimensional boron systems designed on the basis of graphane and diamond lattices in which carbons were replaced with boron tetrahedrons. The consequent studies of two- and three-layer systems resulted in the construction of a three-dimensional supertetrahedral borane crystal structure. The two-dimensional supertetrahedral borane structures with less than seven layers are dynamically unstable. At the same time the three-dimensional superborane systems were found to be dynamically stable. Lack of the forbidden electronic zone for the studied boron systems testifies that these structures can behave as good conductors. The low density of the supertetrahedral borane crystal structures (0.9 g cm -3 ) is close to that of water, which offers the perspective for their application as aerospace and cosmic materials. © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

Calculation of accurate albedo boundary conditions for three-dimensional nodal diffusion codes by the method of characteristics

International Nuclear Information System (INIS)

Petkov, Petko T.

2000-01-01

Most of the few-group three-dimensional nodal diffusion codes used for neutronics calculations of the WWER reactors use albedo type boundary conditions on the core-reflector boundary. The conventional albedo are group-to-group reflection probabilities, defined on each outer node face. The method of characteristics is used to calculate accurate albedo by the following procedure. A many-group two-dimensional heterogeneous core-reflector problem, including a sufficient part of the core and detailed description of the adjacent reflector, is solved first. From this solution the angular flux on the core-reflector boundary is calculated in all groups for all traced neutron directions. Accurate boundary conditions can be calculated for the radial, top and bottom reflectors as well as for the absorber part of the WWER-440 reactor control assemblies. The algorithm can be used to estimate also albedo, coupling outer node faces on the radial reflector in the axial direction. Numerical results for the WWER-440 reactor are presented. (Authors)

RHEIN, Modular System for Reactor Design Calculation

International Nuclear Information System (INIS)

Reiche, Christian; Barz, Hansulrich; Kunzmann, Bernd; Seifert, Eberhard; Wand, Hartmut

1990-01-01

1 - Description of program or function: RHEIN is a modular reactor code system for neutron physics calculations. It consists of a small number of system codes for execution control, data management, and handling support, as well as of the physical calculation routines. The execution is controlled by input data containing mathematical and physical parameters and simple commands for routine calls and data manipulations. The calculation routines are in tune with one another and the system takes care of the data transfer between them. Cross-section libraries with self shielding parameters are added to the system. 2 - Method of solution: The calculation routines can be used for solving the following physics problems: - Calculation of cross-section sets for infinite mediums, taking into account chord length. - Zero-dimensional spectrum calculation in diffusion, P1, or B1 approximation. - One-dimensional calculation in diffusion, P1, or collision probability approximation. - Two-dimensional diffusion calculation. - Cell calculation by THERMOS. - Zone-wise homogenized group collapsing within zero, one, or two-dimensional models. - Normalization, summarizing, etc. - Output of cross-section sets to off systems Sn and Monte-Carlo calculations

Prediction of two-dimensional diluted magnetic semiconductors: Doped monolayer MoS2 systems

KAUST Repository

Cheng, Yingchun; Guo, Z. B.; Mi, W. B.; Schwingenschlö gl, Udo; Zhu, Zhiyong

2013-01-01

Using first-principles calculations, we propose a two-dimensional diluted magnetic semiconductor: monolayer MoS2 doped by transition metals. Doping of transition metal atoms from the IIIB to VIB groups results in nonmagnetic states, since the number

SU-F-T-381: Fast Calculation of Three-Dimensional Dose Considering MLC Leaf Positional Errors for VMAT Plans

Energy Technology Data Exchange (ETDEWEB)

Katsuta, Y [Takeda General Hospital, Aizuwakamatsu City, Fukushima (Japan); Tohoku University Graduate School of Medicine, Sendal, Miyagi (Japan); Kadoya, N; Jingu, K [Tohoku University Graduate School of Medicine, Sendal, Miyagi (Japan); Shimizu, E; Majima, K [Takeda General Hospital, Aizuwakamatsu City, Fukushima (Japan)

2016-06-15

Purpose: In this study, we developed a system to calculate three dimensional (3D) dose that reflects dosimetric error caused by leaf miscalibration for head and neck and prostate volumetric modulated arc therapy (VMAT) without additional treatment planning system calculation on real time. Methods: An original system called clarkson dose calculation based dosimetric error calculation to calculate dosimetric error caused by leaf miscalibration was developed by MATLAB (Math Works, Natick, MA). Our program, first, calculates point doses at isocenter for baseline and modified VMAT plan, which generated by inducing MLC errors that enlarged aperture size of 1.0 mm with clarkson dose calculation. Second, error incuced 3D dose was generated with transforming TPS baseline 3D dose using calculated point doses. Results: Mean computing time was less than 5 seconds. For seven head and neck and prostate plans, between our method and TPS calculated error incuced 3D dose, the 3D gamma passing rates (0.5%/2 mm, global) are 97.6±0.6% and 98.0±0.4%. The dose percentage change with dose volume histogram parameter of mean dose on target volume were 0.1±0.5% and 0.4±0.3%, and with generalized equivalent uniform dose on target volume were −0.2±0.5% and 0.2±0.3%. Conclusion: The erroneous 3D dose calculated by our method is useful to check dosimetric error caused by leaf miscalibration before pre treatment patient QA dosimetry checks.

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

International Nuclear Information System (INIS)

Honeck, H.C.

1984-01-01

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

Improvements in practical applicability of NSHEX: nodal transport calculation code for three-dimensional hexagonal-Z geometry

International Nuclear Information System (INIS)

Sugino, Kazuteru

1998-07-01

As a tool to perform a fast reactor core calculations with high accuracy, NSHEX the nodal transport calculation code for three-dimensional hexagonal-Z geometry is under development. To improve the practical applicability of NSHEX, for instance, in its application to safety analysis and commercial reactor core design studies, we investigated the basic theory used in it, improved the program performance, and evaluated its applicability to the analysis of commercial reactor cores. The current studies show the following: (1) An improvement in the treatment of radial leakage in the radial nodal coupling equation bettered calculational convergence for safety analysis calculation, so the applicability of NSHEX to safety analysis was improved. (2) As a result of comparison of results from NSHEX and the standard core calculation code, it was confirmed that there was consistency between them. (3) According to the evaluation of the effect due to the difference of calculational condition, it was found that the calculation under appropriate nodal expansion orders and Sn orders correspond to the one under most detailed condition. However further investigation is required to reduce the uncertainty in calculational results due to the treatment of high order flux moments. (4) A whole core version of NSHEX enabling calculation for any FBR core geometry has been developed, this improved general applicability of NSHEX. (5) An investigation of the applicability of the rebalance method to acceleration clarified that this improved calculational convergence and it was effective. (J.P.N.)

The development of a collapsing method for the mixed group and point cross sections and its application on multi-dimensional deep penetration calculations

International Nuclear Information System (INIS)

Bor-Jing Chang; Yen-Wan H. Liu

1992-01-01

The HYBRID, or mixed group and point, method was developed to solve the neutron transport equation deterministically using detailed treatment at cross section minima for deep penetration calculations. Its application so far is limited to one-dimensional calculations due to the enormous computing time involved in multi-dimensional calculations. In this article, a collapsing method is developed for the mixed group and point cross section sets to provide a more direct and practical way of using the HYBRID method in the multi-dimensional calculations. A testing problem is run. The method is then applied to the calculation of a deep penetration benchmark experiment. It is observed that half of the window effect is smeared in the collapsing treatment, but it still provide a better cross section set than the VITAMIN-C cross sections for the deep penetrating calculations

A postprocessing method based on chirp Z transform for FDTD calculation of point defect states in two-dimensional phononic crystals

International Nuclear Information System (INIS)

Su Xiaoxing; Wang Yuesheng

2010-01-01

In this paper, a new postprocessing method for the finite difference time domain (FDTD) calculation of the point defect states in two-dimensional (2D) phononic crystals (PNCs) is developed based on the chirp Z transform (CZT), one of the frequency zooming techniques. The numerical results for the defect states in 2D solid/liquid PNCs with single or double point defects show that compared with the fast Fourier transform (FFT)-based postprocessing method, the method can improve the estimation accuracy of the eigenfrequencies of the point defect states significantly when the FDTD calculation is run with relatively few iterations; and furthermore it can yield the point defect bands without calculating all eigenfrequencies outside the band gaps. The efficiency and accuracy of the FDTD method can be improved significantly with this new postprocessing method.

A postprocessing method based on chirp Z transform for FDTD calculation of point defect states in two-dimensional phononic crystals

Energy Technology Data Exchange (ETDEWEB)

Su Xiaoxing, E-mail: xxsu@bjtu.edu.c [School of Electronic and Information Engineering, Beijing Jiaotong University, Beijing 100044 (China); Wang Yuesheng [Institute of Engineering Mechanics, Beijing Jiaotong University, Beijing 100044 (China)

2010-09-01

In this paper, a new postprocessing method for the finite difference time domain (FDTD) calculation of the point defect states in two-dimensional (2D) phononic crystals (PNCs) is developed based on the chirp Z transform (CZT), one of the frequency zooming techniques. The numerical results for the defect states in 2D solid/liquid PNCs with single or double point defects show that compared with the fast Fourier transform (FFT)-based postprocessing method, the method can improve the estimation accuracy of the eigenfrequencies of the point defect states significantly when the FDTD calculation is run with relatively few iterations; and furthermore it can yield the point defect bands without calculating all eigenfrequencies outside the band gaps. The efficiency and accuracy of the FDTD method can be improved significantly with this new postprocessing method.

A2TiF5.nH2O (A=K, Rb, or Cs; n=0 or 1): Synthesis, structure, characterization, and calculations of three new uni-dimensional titanium fluorides

International Nuclear Information System (INIS)

Jo, Vinna; Woo Lee, Dong; Koo, Hyun-Joo; Ok, Kang Min

2011-01-01

Three new uni-dimensional alkali metal titanium fluoride materials, A 2 TiF 5 .nH 2 O (A=K, Rb, or Cs; n=0 or 1) have been synthesized by hydrothermal reactions. The structures of A 2 TiF 5 .nH 2 O have been determined by single-crystal X-ray diffraction. The Ti 4+ cations have been reduced to Ti 3+ during the synthesis reactions. All three A 2 TiF 5 .nH 2 O materials contain novel 1-D chain structures that are composed of the slightly distorted Ti 3+ F 6 corner-sharing octahedra attributable to the Jahn-Teller distortion. The coordination environment of the alkali metal cations plays an important role to determine the degree of turning in the chain structures. Complete structural analyses, Infrared and UV-vis diffuse reflectance spectra, and thermal analyses are presented, as are electronic structure calculations. -- Graphical abstract: Ball-and-stick and polyhedral representations for (a) β-K 2 TiF 5 and (b) Rb 2 TiF 5 .H 2 O or Cs 2 TiF 5 .H 2 O with the K + and Rb + (or Cs + ) coordination environment emphasized. Display Omitted Research highlights: → Synthesis, structure, characterization, and calculation of new titanium fluorides. → Study of reduction of starting Ti 4+ cations to Ti 3+ by DMF. → Novel 1-D chain structures with Jahn-Teller distorted TiF 6 octahedra.

Poster - 21: Verification of Monitor Unit Calculations for Breast Field-In-Field Three-Dimensional Conformal Radiotherapy Plans

International Nuclear Information System (INIS)

Kosztyla, Robert; Pierce, Greg; Ploquin, Nicolas; Roumeliotis, Michael; Schinkel, Colleen

2016-01-01

Purpose: To determine the source of systematic monitor unit (MU) calculation discrepancies between RadCalc and Eclipse treatment planning software for three-dimensional conformal radiotherapy field-in-field breast treatments. Methods: Data were reviewed for 28 patients treated with a field-in-field breast technique with MU calculations from RadCalc that were larger than MU calculations from Eclipse for at least one field. The distance of the calculation point from the jaws was measured in each field’s beam’s-eye-view and compared with the percentage difference in MU (%ΔMU) between RadCalc and Eclipse. 10×10, 17×13 and 20×20 cm 2 beam profiles were measured using the Profiler 2 diode array for 6-MV photon beams and compared with profiles calculated with Eclipse and RadCalc using a gamma analysis (3%, 3 mm). Results: The mean %ΔMU was 1.3%±0.3%. There was a statistically-significant correlation between %ΔMU and the distance of the calculation point from the Y jaw (r=−0.43, p<0.001). RadCalc profiles differed from measured profiles, especially near the jaws. The gamma pass rate for 6-MV fields of 17×13 cm 2 field size was 95%±1% for Eclipse-generated profiles and 53%±20% for RadCalc-generated profiles (p=0.01). Conclusions: Calculations using RadCalc for field-in-field breast plans resulted in MUs that were larger than expected from previous clinical experience with wedged plans with calculation points far from the jaws due to the position of the calculation point near the jaws in the beam’s-eye-view of each field.

Poster - 21: Verification of Monitor Unit Calculations for Breast Field-In-Field Three-Dimensional Conformal Radiotherapy Plans

Energy Technology Data Exchange (ETDEWEB)

Kosztyla, Robert; Pierce, Greg; Ploquin, Nicolas; Roumeliotis, Michael; Schinkel, Colleen [Tom Baker Cancer Centre, Calgary, AB, Tom Baker Cancer Centre, Tom Baker Cancer Centre, Tom Baker Cancer Centre, Calgary, AB, Tom Baker Cancer Centre, Calgary, AB (Canada)

2016-08-15

Purpose: To determine the source of systematic monitor unit (MU) calculation discrepancies between RadCalc and Eclipse treatment planning software for three-dimensional conformal radiotherapy field-in-field breast treatments. Methods: Data were reviewed for 28 patients treated with a field-in-field breast technique with MU calculations from RadCalc that were larger than MU calculations from Eclipse for at least one field. The distance of the calculation point from the jaws was measured in each field’s beam’s-eye-view and compared with the percentage difference in MU (%ΔMU) between RadCalc and Eclipse. 10×10, 17×13 and 20×20 cm{sup 2} beam profiles were measured using the Profiler 2 diode array for 6-MV photon beams and compared with profiles calculated with Eclipse and RadCalc using a gamma analysis (3%, 3 mm). Results: The mean %ΔMU was 1.3%±0.3%. There was a statistically-significant correlation between %ΔMU and the distance of the calculation point from the Y jaw (r=−0.43, p<0.001). RadCalc profiles differed from measured profiles, especially near the jaws. The gamma pass rate for 6-MV fields of 17×13 cm{sup 2} field size was 95%±1% for Eclipse-generated profiles and 53%±20% for RadCalc-generated profiles (p=0.01). Conclusions: Calculations using RadCalc for field-in-field breast plans resulted in MUs that were larger than expected from previous clinical experience with wedged plans with calculation points far from the jaws due to the position of the calculation point near the jaws in the beam’s-eye-view of each field.

Semiclassical calculation for collision induced dissociation. III. Restricted two dimensional Morse oscillator model

International Nuclear Information System (INIS)

Rusinek, I.

1980-01-01

A semiclassical procedure previously used for collinear CID calculations is applied to the perpendicular collisions (2D, no rotation, zero impact parameter) of a Morse homonuclear diatomic molecule and an atom, interacting via an exponential repulsive potential. Values of the dissociation probability (P/sup diss/) are given as a function of total energy (E/sub t/) and initial vibrational state (n 1 =0,1,3,5) for a system with three identical masses. The results are compared with the P/sup diss/ previously reported for an identical one dimensional system. We find: (a) quasiclassical P/sup diss/ that are a good approximation to the semiclassical ones, if CID is classically allowed, (b) vibrational enhancement of CID, and (c) energetic thresholds for dissociation similar to the ones found in the collinear case

The Albedo method for tri-dimensional calculations of fast reactors, with application to PEC

International Nuclear Information System (INIS)

Bianchini, G.; Loizzo, P.

1983-01-01

The Pec core simulator computer code, being now defined at Enea, is a relatively simple and inexpensive calculational model used by the reactor operator to derive the core life and the single subassemblies power and sodium flow. The diffusion module of this code will be based on the neutronic design code Citation. Here are outlined the theoretical foundations and the procedures to reduce the tri-dimensional diffusion computer time by the use of the following approximations: 1) the reactor zones far from the core are substituted by boundary conditions (albedo method); suitable flux logarithmic derivates are defined; 2) the fuel elements are represented by exagonal meshes; appropriate normalization factors are defined. With respect to the standard design procedures the computer cpu time is reduced from 90 minutes to 2 minutes (Ibm 4341/2). The errors amount to a few mk on the multiplication factor and to a few percent on the power distribution. The approximations (1) and (2) are equally important with respect to the time reduction

Calculation of three-dimensional MHD equilibria with islands and stochastic regions

International Nuclear Information System (INIS)

Reiman, A.; Greenside, H.

1986-08-01

A three-dimensional MHD equilibrium code is described that does not assume the existence of good surfaces. Given an initial guess for the magnetic field, the code proceeds by calculating the pressure-driven current and then by updating the field using Ampere's law. The numerical algorithm to solve the magnetic differential equation for the pressure-driven current is described, and demonstrated for model fields having islands and stochastic regions. The numerical algorithm which solves Ampere's law in three dimensions is also described. Finally, the convergence of the code is illustrated for a particular stellarator equilibrium with no large islands

Validation of the blurring of a small object on CT images calculated on the basis of three-dimensional spatial resolution

International Nuclear Information System (INIS)

Okubo, Masaki; Wada, Shinichi; Saito, Masatoshi

2005-01-01

We determine three-dimensional (3D) blurring of a small object on computed tomography (CT) images calculated on the basis of 3D spatial resolution. The images were characterized by point spread function (PSF), line spread function (LSF) and slice sensitivity profile (SSP). In advance, we systematically arranged expressions in the model for the imaging system to calculate 3D images under various conditions of spatial resolution. As a small object, we made a blood vessel phantom in which the direction of the vessel was not parallel to either the xy scan-plane or the z-axis perpendicular to the scan-plane. Therefore, when scanning the phantom, non-sharpness must be induced in all axes of the image. To predict the image blurring of the phantom, 3D spatial resolution is essential. The LSF and SSP were measured on our scanner, and two-dimensional (2D) PSF in the scan-plane was derived from the LSF by solving an integral equation. We obtained 3D images by convolving the 3D object-function of the phantom with both 2D PSF and SSP, corresponding to the 3D convolution. Calculated images showed good agreement with scanned images. Our technique of determining 3D blurring offers an accuracy advantage in 3D shape (size) and density measurements of small objects. (author)

Three-dimensional calculation analysis of ICRF heating in LHD

International Nuclear Information System (INIS)

Seki, Tetsuo; Kumazawa, Ryuhei; Mutoh, Takashi

2004-01-01

Ion cyclotron range of frequencies (ICRF) heating is one of the heating methods for the fusion plasma experiments and also effective for the helical plasmas. For the purpose of analysis of the ICRF heating in the helical plasmas, the three-dimensional full-wave code has been developed. The feature of the helical system compared with the tokamak device is the strong coupling of the toroidal harmonic modes. They cannot be treated independently. Dependence of the power absorption on the position of the ion cyclotron resonance layer is calculated including all toroidal modes. Strong power absorption was obtained when the position of the resonance layer is slightly different from the experimental results. Difference of the position of the resonance layer in different toroidal angle is thought to be important to achieve the good heating efficiency in the ICRF heating for the helical plasmas. (author)

One-dimensional thermal evolution calculation based on a mixing length theory: Application to Saturnian icy satellites

Science.gov (United States)

Kamata, S.

2017-12-01

Solid-state thermal convection plays a major role in the thermal evolution of solid planetary bodies. Solving the equation system for thermal evolution considering convection requires 2-D or 3-D modeling, resulting in large calculation costs. A 1-D calculation scheme based on mixing length theory (MLT) requires a much lower calculation cost and is suitable for parameter studies. A major concern for the MLT scheme is its accuracy due to a lack of detailed comparisons with higher dimensional schemes. In this study, I quantify its accuracy via comparisons of thermal profiles obtained by 1-D MLT and 3-D numerical schemes. To improve the accuracy, I propose a new definition of the mixing length (l), which is a parameter controlling the efficiency of heat transportation due to convection. Adopting this new definition of l, I investigate the thermal evolution of Dione and Enceladus under a wide variety of parameter conditions. Calculation results indicate that each satellite requires several tens of GW of heat to possess a 30-km-thick global subsurface ocean. Dynamical tides may be able to account for such an amount of heat, though their ices need to be highly viscous.

Electric-dipole-coupled H2O@C60 dimer: Translation-rotation eigenstates from twelve-dimensional quantum calculations.

Science.gov (United States)

Felker, Peter M; Bačić, Zlatko

2017-02-28

We report on variational solutions to the twelve-dimensional (12D) Schrödinger equation appertaining to the translation-rotation (TR) eigenstates of H 2 O@C 60 dimer, associated with the quantized "rattling" motions of the two encapsulated H 2 O molecules. Both H 2 O and C 60 moieties are treated as rigid and the cage-cage geometry is taken to be fixed. We consider the TR eigenstates of H 2 O@C 60 monomers in the dimer to be coupled by the electric dipole-dipole interaction between water moieties and develop expressions for computing the matrix elements of that interaction in a dimer basis composed of products of monomer 6D TR eigenstates reported by us recently [P. M. Felker and Z. Bačić, J. Chem. Phys. 144, 201101 (2016)]. We use these expressions to compute TR Hamiltonian matrices of H 2 O@C 60 dimer for two values of the water dipole moment and for various dimer geometries. 12D TR eigenstates of the dimer are then obtained by filter diagonalization. The results reveal two classes of eigenstates, distinguished by the leading order (first or second) at which dipole-dipole coupling contributes to them. The two types of eigenstates differ in the general magnitude of their dipole-induced energy shifts and in the dependence of those shifts on the value of the water dipole moment and on the distance between the H 2 O@C 60 monomers. The dimer results are also found to be markedly insensitive to any change in the orientations of the C 60 cages. Finally, the results lend some support for the interpretation that electric dipole-dipole coupling is at least partially responsible for the apparent reduced-symmetry environment experienced by H 2 O in the powder samples of H 2 O@C 60 [K. S. K. Goh et al., Phys. Chem. Chem. Phys. 16, 21330 (2014)], but only if the water dipole is taken to have a magnitude close to that of free water. The methodology developed in the paper is transferable directly to the calculation of TR eigenstates of larger H 2 O@C 60 assemblies, that will

Remarks on the development of a multiblock three-dimensional Euler code for out of core and multiprocessor calculations

International Nuclear Information System (INIS)

Jameson, A.; Leicher, S.; Dawson, J.; Tel Aviv Univ., Israel)

1985-01-01

A multiblock modification of the FLO57 code for three-dimensional wing calculations is described and demonstrated. The theoretical basis of the multistage time-stepping algorithm is reviewed; the multiblock grid structure is explained; and results from a computation of vortical flow past a delta wing, using 2.5 x 10 to the 6th grid points and performed on a Cray X/MP computer with a 128-Mword solid-state storage device, are presented graphically. 6 references

Electronic Structure of Cu(tmdt2 Studied with First-Principles Calculations

Directory of Open Access Journals (Sweden)

Kiyoyuki Terakura

2012-08-01

Full Text Available We have studied the electronic structure of Cu(tmdt2, a material related to single-component molecular conductors, by first-principles calculations. The total energy calculations for several different magnetic configurations show that there is strong antiferromagnetic (AFM exchange coupling along the crystal a-axis. The electronic structures are analyzed in terms of the molecular orbitals near the Fermi level of isolated Cu(tmdt2 molecule. This analysis reveals that the system is characterized by the half-filled pdσ(− band whose intermolecular hopping integrals have strong one-dimensionality along the crystal a-axis. As the exchange splitting of the band is larger than the band width, the basic mechanism of the AFM exchange coupling is the superexchange. It will also be shown that two more ligand orbitals which are fairly insensitive to magnetism are located near the Fermi level. Because of the presence of these orbitals, the present calculation predicts that Cu(tmdt2 is metallic even in its AFM state, being inconsistent with the available experiment. Some comments will be made on the difference between Cu(tmdt2 and Cu(dmdt2.

Assessment of the RELAP5 multi-dimensional component model using data from LOFT test L2-5

International Nuclear Information System (INIS)

Davis, C.B.

1998-01-01

The capability of the RELAP5-3D computer code to perform multi-dimensional analysis of a pressurized water reactor (PWR) was assessed using data from the LOFT L2-5 experiment. The LOFT facility was a 50 MW PWR that was designed to simulate the response of a commercial PWR during a loss-of-coolant accident. Test L2-5 simulated a 200% double-ended cold leg break with an immediate primary coolant pump trip. A three-dimensional model of the LOFT reactor vessel was developed. Calculations of the LOFT L2-5 experiment were performed using the RELAP5-3D Version BF02 computer code. The calculated thermal-hydraulic responses of the LOFT primary and secondary coolant systems were generally in reasonable agreement with the test. The calculated results were also generally as good as or better than those obtained previously with RELAP/MOD3

Peculiarities of cyclotron magnetic system calculation with the finite difference method using two-dimensional approximation

International Nuclear Information System (INIS)

Shtromberger, N.L.

1989-01-01

To design a cyclotron magnetic system the legitimacy of two-dimensional approximations application is discussed. In all the calculations the finite difference method is used, and the linearization method with further use of the gradient conjugation method is used to solve the set of finite-difference equations. 3 refs.; 5 figs

A lattice calculation of the nucleon's spin-dependent structure function g2 revisited

International Nuclear Information System (INIS)

Goeckeler, M.; Rakow, P.E.L.; Schaefer, A.; Schierholz, G.

2000-11-01

Our previous calculation of the spin-dependent structure function g 2 is revisited. The interest in this structure function is to a great extent motivated by the fact that it receives contributions from twist-two as well as from twist-three operators already in leading order of 1/Q 2 thus offering the unique possibility of directly assessing higher-twist effects. In our former calculation the lattice operators were renormalized perturbatively and mixing with lower-dimensional operators was ignored. However, the twist-three operator which gives rise to the matrix element d 2 mixes non-perturbatively with an operator of lower dimension. Taking this effect into account leads to a considerably smaller value of d 2 , which is consistent with the experimental data. (orig.)

Three-Dimensional Navier-Stokes Calculations Using the Modified Space-Time CESE Method

Science.gov (United States)

Chang, Chau-lyan

2007-01-01

The space-time conservation element solution element (CESE) method is modified to address the robustness issues of high-aspect-ratio, viscous, near-wall meshes. In this new approach, the dependent variable gradients are evaluated using element edges and the corresponding neighboring solution elements while keeping the original flux integration procedure intact. As such, the excellent flux conservation property is retained and the new edge-based gradients evaluation significantly improves the robustness for high-aspect ratio meshes frequently encountered in three-dimensional, Navier-Stokes calculations. The order of accuracy of the proposed method is demonstrated for oblique acoustic wave propagation, shock-wave interaction, and hypersonic flows over a blunt body. The confirmed second-order convergence along with the enhanced robustness in handling hypersonic blunt body flow calculations makes the proposed approach a very competitive CFD framework for 3D Navier-Stokes simulations.

Neutron spectra calculation in material in order to compute irradiation damage

International Nuclear Information System (INIS)

Dupont, C.; Gonnord, J.; Le Dieu de Ville, A.; Nimal, J.C.; Totth, B.

1982-01-01

This short presentation will be on neutron spectra calculation methods in order to compute the damage rate formation in irradiated structure. Three computation schemes are used in the French C.E.A.: (1) 3-dimensional calculations using the line of sight attenuation method (MERCURE IV code), the removal cross section being obtained from an adjustment on a 1-dimensional transport calculation with the discrete ordinate code ANISN; (2) 2-dimensional calculations using the discrete ordinates method (DOT 3.5 code), 20 to 30 group library obtained by collapsing the 100 group a library on fluxes computed by ANISN; (3) 3-dimensional calculations using the Monte Carlo method (TRIPOLI system). The cross sections which originally came from UKNDL 73 and ENDF/B3 are now processed from ENDF B IV. (author)

Three-Dimensional Temperature Field Calculation and Analysis of an Axial-Radial Flux-Type Permanent Magnet Synchronous Motor

Directory of Open Access Journals (Sweden)

Dong Li

2018-05-01

Full Text Available This article concentrates on the steady-state thermal characteristics of the Axial-Radial Flux-Type Permanent Magnet Synchronous Motor (ARFTPMSM. Firstly, the three-dimensional mathematical models for electromagnetic calculation and analyses are established, and the machine loss, including the stator loss, armature winding loss, rotor loss, and axial structure loss is calculated by using time-step Finite Element Method (FEM. Then, the loss distribution is assigned as the heat source for the thermal calculation. Secondly, the mathematical model for thermal calculation is also established. The assumptions and the boundary conditions are proposed to simplify the calculation and to improve convergence. Thirdly, the three-dimensional electromagnetic and thermal calculations of the machine, of which the armature winding and axial field winding are developed by using copper wires, are solved, from which the temperature distributions of the machine components are obtained. The experiments are carried out on the prototype with copper wires to validate the accuracy of the established models. Then, the temperature distributions of machine components under different Axial Magnetic Motive Force (AMMF are investigated. Since the machine is finally developing by using HTS wires, the temperature distributions of machine developed by utilizing High Temperature Superconducting (HTS wires, are also studied. The temperature distribution differences of the machine developed by using copper wires and HTS wires are drawn. All of these above will provide a helpful reference for the thermal calculation of the ARFTPMSM, as well as the design of the HTS coils and the cryogenic cooling system.

Angle calculations for a z-axis/(2S+2D) hybrid diffractometer

DEFF Research Database (Denmark)

Bunk, Oliver; Nielsen, Martin Meedom

2004-01-01

calculations are presented for a new 'hybrid' diffractometer consisting of a base instrument that can be combined with two different detector arms. With one of the detector arms, the instrument is a standard z-axis diffractometer as commonly used in surface studies. The other detector arm is designed...... for a heavy two-dimensional detector. The calculations are formulated in a general framework making it easy to incorporate, e. g. a second sample rotation stage, whereby it is possible to perform reflectivity and standard surface-crystallography measurements in the same geometry....

Hot particle dose calculations using the computer code VARSKIN Mod 2

International Nuclear Information System (INIS)

Durham, J.S.

1991-01-01

The only calculational model recognised by the Nuclear Regulatory Commission (NRC) for hot particle dosimetry is VARSKIN Mod 1. Because the code was designed to calculate skin dose from distributed skin contamination and not hot particles, it is assumed that the particle has no thickness and, therefore, that no self-absorption occurs within the source material. For low energy beta particles such as those emitted from 60 Co, a significant amount of self-shielding occurs in hot particles and VARSKIN Mod 1 overestimates the skin dose. In addition, the presence of protective clothing, which will reduce the calculated skin dose for both high and low energy beta emitters, is not modelled in VARSKIN Mod 1. Finally, there is no provision in VARSKIN Mod 1 to calculate the gamma contribution to skin dose from radionuclides that emit both beta and gamma radiation. The computer code VARSKIN Mod 1 has been modified to model three-dimensional sources, insertion of layers of protective clothing between the source and skin, and gamma dose from appropriate radionuclides. The new code, VARSKIN Mod 2, is described and the sensitivity of the calculated dose to source geometry, diameter, thickness, density, and protective clothing thickness are discussed. Finally, doses calculated using VARSKIN Mod 2 are compared to doses measured from hot particles found in nuclear power plants. (author)

FEAST: a two-dimensional non-linear finite element code for calculating stresses

International Nuclear Information System (INIS)

Tayal, M.

1986-06-01

The computer code FEAST calculates stresses, strains, and displacements. The code is two-dimensional. That is, either plane or axisymmetric calculations can be done. The code models elastic, plastic, creep, and thermal strains and stresses. Cracking can also be simulated. The finite element method is used to solve equations describing the following fundamental laws of mechanics: equilibrium; compatibility; constitutive relations; yield criterion; and flow rule. FEAST combines several unique features that permit large time-steps in even severely non-linear situations. The features include a special formulation for permitting many finite elements to simultaneously cross the boundary from elastic to plastic behaviour; accomodation of large drops in yield-strength due to changes in local temperature and a three-step predictor-corrector method for plastic analyses. These features reduce computing costs. Comparisons against twenty analytical solutions and against experimental measurements show that predictions of FEAST are generally accurate to ± 5%

The discrete cones method for two-dimensional neutron transport calculations

International Nuclear Information System (INIS)

Watanabe, Y.; Maynard, C.W.

1986-01-01

A novel method, the discrete cones method (DC/sub N/), is proposed as an alternative to the discrete ordinates method (S/sub N/) for solutions of the two-dimensional neutron transport equation. The new method utilizes a new concept, discrete cones, which are made by partitioning a unit spherical surface that the direction vector of particles covers. In this method particles in a cone are simultaneously traced instead of those in discrete directions so that an anomaly of the S/sub N/ method, the ray effects, can be eliminated. The DC/sub N/ method has been formulated for X-Y geometry and a program has been creaed by modifying the standard S/sub N/ program TWOTRAN-II. Our sample calculations demonstrate a strong mitigation of the ray effects without a computing cost penalty

Electronic configuration of the c(2 x 2)MnCu two-dimensional alloy in layered structures supported on Cu(100)

International Nuclear Information System (INIS)

Gallego, S; Munoz, M C; Huttel, Y; Avila, J; Asensio, M C

2003-01-01

The c(2 x 2)MnCu surface alloy on Cu(100) can be considered as a purely two-dimensional magnetic system where the Mn atoms exhibit a large corrugation closely related to their high spin moment. In this paper we investigate the influence of the atomic environment on the electronic and magnetic properties of the two-dimensional alloyed layer, extending our study to the less known multilayered system made of MnCu two-dimensional alloy layers embedded in a Cu crystal. The analysis is based on angle-resolved photoelectron spectroscopy measurements and calculations using the Green function matching method, which allows us to treat exactly the projection of the three-dimensional lattice on the c(2 x 2) plane. A complete study of the valence band is performed along the two-dimensional Brillouin zone in a wide energy range. We show that the presence of Mn results in an important redistribution of the spin-polarized electronic states of the neighbouring Cu atoms. This redistribution is not accompanied by a net charge transfer between different atoms, and also the spin moment of Cu remains small. Most of the new features induced by Mn in the surface alloy are also present in the multilayered system, evidencing that they are specific to the two-dimensional alloyed layer and not surface effects

A simplified, coarse-mesh, three-dimensional diffusion scheme for calculating the gross power distribution in a boiling water reactor

International Nuclear Information System (INIS)

Borresen, S.

1995-01-01

A simplified, finite-difference diffusion scheme for a three-dimensional calculation of the gross power distribution in the core of a boiling water reactor (BWR) is presented. Results obtained in a series of one- and two-dimensional test cases indicate that this method may be of sufficient accuracy and simplicity for implementation in BWR-simulator computer programs. Computer requirements are very modest; thus, only 3N memory locations are required for in-core treatment of the inner iteration in the solution of a problem with N mesh points. The mesh width may be chosen equal to the fuel assembly pitch. Input data are in the form of conventional 2-group diffusion parameters. It is concluded that the method presented has definite advantages in comparison with the nodal coupling method. (author)

Quantum mechanical calculations of vibrational population inversion in chemical reactions - Numerically exact L-squared-amplitude-density study of the H2Br reactive system

Science.gov (United States)

Zhang, Y. C.; Zhang, J. Z. H.; Kouri, D. J.; Haug, K.; Schwenke, D. W.

1988-01-01

Numerically exact, fully three-dimensional quantum mechanicl reactive scattering calculations are reported for the H2Br system. Both the exchange (H + H-prime Br to H-prime + HBr) and abstraction (H + HBR to H2 + Br) reaction channels are included in the calculations. The present results are the first completely converged three-dimensional quantum calculations for a system involving a highly exoergic reaction channel (the abstraction process). It is found that the production of vibrationally hot H2 in the abstraction reaction, and hence the extent of population inversion in the products, is a sensitive function of initial HBr rotational state and collision energy.

Calculation of three-dimensional MHD equilibria with magnetic islands and chaotic field line trajectories

International Nuclear Information System (INIS)

Reiman, A.; Monticello, D.; Pomphrey, N.

1993-01-01

The three-dimensional MHD equilibrium equation is a mixed elliptic-hyperbolic partial differential equation. Unlike more familiar equations of this sort, the source term in the elliptic part of the equation is dependent on the time-asymptotic solution of the hyperbolic part, because the pressure and the force-free part of the current are constant along magnetic field lines. The equations for the field line trajectories can be put in the form of Hamilton's equations for a one-dimensional time-dependent system. The authors require an accurate solution for the KAM surfaces of this nonintegrable Hamiltonian. They describe a new algorithm they have developed for this purpose, and discuss its relationship to previously developed algorithms for computing KAM surfaces. They also discuss the numerical issues that arise in self-consistently coupling the output of this algorithm to the elliptic piece of the equation to calculate the magnetic field driven by the current. For nominally axisymmetric devices, they describe how the code is used to directly calculate the saturated state of nonaxisymmetric instabilities by following the equilibrium solution through a bifurcation. They argue that this should be the method of choice for evaluating stability to tearing modes in toroidal magnetic confinement devices

Consistent calculation of the stopping power for slow ions in two-dimensional electron gases

International Nuclear Information System (INIS)

Wang, You-Nian; Ma, Teng-Gai

1997-01-01

Within the framework of quantum scattering theory, we present a consistent calculation of the stopping power for slow protons and antiprotons moving in two-dimensional electron gases. The Friedel sum rule is used to determine the screening constant in the scattering potential. For the stopping power our results are compared with that of the random-phase approximation dielectric theory and that predicted by the linear Thomas-Fermi potential. copyright 1997 The American Physical Society

An algorithm for the calculation of three-dimensional ICRF fields in tokamak geometry

International Nuclear Information System (INIS)

Smithe, D.N.; Kammash, T.

1987-01-01

A computational scheme is developed which permits tractable calculation of three-dimensional full-wave solutions to the Vlasov-Maxwell equations under typical ion cyclotron range of frequencies (ICRF) experimental conditions. The method is unique in that power deposition to the plasma is determined via the anti-Hermitian part of a truncated warm plasma dielectric operator, rather than as the result of an assumed phenomenological collision frequency. The resulting computer code allows arbitrary variation of density, temperature, magnetic field and minority concentration in the poloidal plane by performing a convolution of poloidal modes to produce a coupled system of differential equations in the radial variable. By assuming no inhomogeneity along the toroidal axis, an inverse transform over k parallel is performed, yielding the global three-dimensional fast wave field solutions. The application of the code to TFTR-like plasmas shows a mild resonance structure in antenna loading related to the changing number of wavelengths between the antenna and the resonance layer. (author)

Three-dimensional plasma equilibrium near a separatrix

International Nuclear Information System (INIS)

Reiman, A.H.; Pomphrey, N.; Boozer, A.H.

1988-08-01

The limiting behavior of a general three-dimensional MHD equilibrium near a separatrix is calculated explicitly. No expansions in β or assumptions about island widths are made. Implications of the results for the numerical calculation of such equilibria, are discussed, as well as for issues concerning the existence of three-dimensional MHD equilibria. 16 refs., 2 figs

CO2 flowrate calculator

International Nuclear Information System (INIS)

Carossi, Jean-Claude

1969-02-01

A CO 2 flowrate calculator has been designed for measuring and recording the gas flow in the loops of Pegase reactor. The analog calculator applies, at every moment, Bernoulli's formula to the values that characterize the carbon dioxide flow through a nozzle. The calculator electronics is described (it includes a sampling calculator and a two-variable function generator), with its amplifiers, triggers, interpolator, multiplier, etc. Calculator operation and setting are presented

Prediction of two-dimensional diluted magnetic semiconductors: Doped monolayer MoS2 systems

KAUST Repository

Cheng, Yingchun

2013-03-05

Using first-principles calculations, we propose a two-dimensional diluted magnetic semiconductor: monolayer MoS2 doped by transition metals. Doping of transition metal atoms from the IIIB to VIB groups results in nonmagnetic states, since the number of valence electrons is smaller or equal to that of Mo. Doping of atoms from the VIIB to IIB groups becomes energetically less and less favorable. Magnetism is observed for Mn, Fe, Co, Zn, Cd, and Hg doping, while for the other dopants from these groups it is suppressed by Jahn-Teller distortions. Analysis of the binding energies and magnetic properties indicates that (Mo,X)S2 (X=Mn, Fe, Co, and Zn) are promising systems to explore two-dimensional diluted magnetic semiconductors.

Complex reactor cell calculation by means of consecutive use of the one-dimensional algorithms based on the DSsub(n)-method

International Nuclear Information System (INIS)

Kalashnikov, A.G.; Elovskaya, L.F.; Glebov, A.P.; Kuznetsova, L.I.

1981-01-01

The technique for approximate calculation of the water cooled and moderated reactor cell based on using the DSn-method and the TESI-2S program for the BESM-6 computer in which the proposed technique is realized are described. The calculational technique is based on division of the reactor complex cell into simple one-dimensional cylindrical cells. Series of cells obtained that way is calculated beginning from the first one. After each cell calculation the macrocross sections are averaged over the cell vomome using the neutron spatial and energy distribution. The possibility of approximate account for neutron transport between the cells of the same rank by equating neutron fluxes on the cell boundary is supposed. The spatially and energy neutron flux distribution over cells is performed using the conditions of isotropic neutron reflection on the cell boundary. The results of the proposed technique approbation on the example of the ABV-1.5 reactor fuel assembly high accuracy and reliability of the employed algorithm [ru

Density functional calculation of the electronic and magnetic properties of α-CoV2O6

Science.gov (United States)

Saul, Andres; Radtke, Guillaume

2012-02-01

In this work, the magnetic properties of the low dimensional α-CoV2O6 system have been investigated using density-functional calculations. This system is constituted of CoO6 octahedra connected by the edges and forming one dimensional linear chains. The experimental magnetization curves recorded at very low temperature show a surprising magnetization plateau at one-third of the saturation magnetization and a strong anisotropy. The estimated Co magnetic moment is large reaching a value of 4.5 μB suggesting a large orbital contribution. Our calculations show that three different magnetic configurations for the Co are possible, the lowest energy one being a high spin configuration in agreement with the S=3/2 character of the Co+2 ion observed in this compound. Spin-orbit interactions have been included in order to calculate the magnetic anisotropy and the orbital contribution to the magnetic moment. The results are discussed in terms of crystal field splitting of the 3d orbital and a tight-binding Hamiltonian. Using a broken-symmetry formalism we have evaluated the effective exchange interactions of the Heisenberg Hamiltonian. They allow us to propose the magnetic structures corresponding to the ground state and to the observed magnetization plateaus.

Three-dimensional tokamak equilibria and stellarators with two-dimensional magnetic symmetry

International Nuclear Information System (INIS)

Garabedian, P.R.

1997-01-01

Three-dimensional computer codes have been developed to simulate equilibrium, stability and transport in tokamaks and stellarators. Bifurcated solutions of the tokamak problem suggest that three-dimensional effects may be more important than has generally been thought. Extensive calculations have led to the discovery of a stellarator configuration with just two field periods and with aspect ratio 3.2 that has a magnetic field spectrum B mn with toroidal symmetry. Numerical studies of equilibrium, stability and transport for this new device, called the Modular Helias-like Heliac 2 (MHH2), will be presented. (author)

Finite-dimensional effects and critical indices of one-dimensional quantum models

International Nuclear Information System (INIS)

Bogolyubov, N.M.; Izergin, A.G.; Reshetikhin, N.Yu.

1986-01-01

Critical indices, depending on continuous parameters in Bose-gas quantum models and Heisenberg 1/2 spin antiferromagnetic in two-dimensional space-time at zero temperature, have been calculated by means of finite-dimensional effects. In this case the long-wave asymptotics of the correlation functions is of a power character. Derivation of man asymptotics terms is reduced to the determination of a central charge in the appropriate Virassoro algebra representation and the anomalous dimension-operator spectrum in this representation. The finite-dimensional effects allow to find these values

Efficient computer program EPAS-J1 for calculating stress intensity factors of three-dimensional surface cracks

International Nuclear Information System (INIS)

Miyazaki, Noriyuki; Watanabe, Takayuki; Yagawa, Genki.

1982-03-01

A finite element computer program EPAS-J1 was developed to calculate the stress intensity factors of three-dimensional cracks. In the program, the stress intensity factor is determined by the virtual crack extension method together with the distorted elements allocated along the crack front. This program also includes the connection elements based on the Lagrange multiplier concept to connect such different kinds of elements as the solid and shell elements, or the shell and beam elements. For the structure including three-dimensional surface cracks, the solid elements are employed only at the neighborhood of a surface crack, while the remainder of the structure is modeled by the shell or beam elements due to the reason that the crack singularity is very local. Computer storage and computational time can be highly reduced with the application of the above modeling technique for the calculation of the stress intensity factors of the three-dimensional surface cracks, because the three-dimensional solid elements are required only around the crack front. Several numerical analyses were performed by the EPAS-J1 program. At first, the accuracies of the connection element and the virtual crack extension method were confirmed using the simple structures. Compared with other techniques of connecting different kinds of elements such as the tying method or the method using anisotropic plate element, the present connection element is found to provide better results than the others. It is also found that the virtual crack extension method provides the accurate stress intensity factor. Furthermore, the results are also presented for the stress intensity factor analyses of cylinders with longitudinal or circumferential surface cracks using the combination of the various kinds of elements together with the connection elements. (author)

Calculation of large Reynolds number two-dimensional flow using discrete vortices with random walk

International Nuclear Information System (INIS)

Milinazzo, F.; Saffman, P.G.

1977-01-01

The numerical calculation of two-dimensional rotational flow at large Reynolds number is considered. The method of replacing a continuous distribution of vorticity by a finite number, N, of discrete vortices is examined, where the vortices move under their mutually induced velocities plus a random component to simulate effects of viscosity. The accuracy of the method is studied by comparison with the exact solution for the decay of a circular vortex. It is found, and analytical arguments are produced in support, that the quantitative error is significant unless N is large compared with a characteristic Reynolds number. The mutually induced velocities are calculated by both direct summation and by the ''cloud in cell'' technique. The latter method is found to produce comparable error and to be much faster

Full-Dimensional Quantum Calculations of Vibrational Levels of NH4(+) and Isotopomers on An Accurate Ab Initio Potential Energy Surface.

Science.gov (United States)

Yu, Hua-Gen; Han, Huixian; Guo, Hua

2016-04-14

Vibrational energy levels of the ammonium cation (NH4(+)) and its deuterated isotopomers are calculated using a numerically exact kinetic energy operator on a recently developed nine-dimensional permutation invariant semiglobal potential energy surface fitted to a large number of high-level ab initio points. Like CH4, the vibrational levels of NH4(+) and ND4(+) exhibit a polyad structure, characterized by a collective quantum number P = 2(v1 + v3) + v2 + v4. The low-lying vibrational levels of all isotopomers are assigned and the agreement with available experimental data is better than 1 cm(-1).

FX2-TH: a two-dimensional nuclear reactor kinetics code with thermal-hydraulic feedback

International Nuclear Information System (INIS)

Shober, R.A.; Daly, T.A.; Ferguson, D.R.

1978-10-01

FX2-TH is a two-dimensional, time-dependent nuclear reactor kinetics program with thermal and hydraulic feedback. The neutronics model used is multigroup neutron diffusion theory. The following geometry options are available: x, r, x-y, r-z, theta-r, and triangular. FX2-TH contains two basic thermal and hydraulic models: a simple adiabatic fuel temperature calculation, and a more detailed model consisting of an explicit representation of a fuel pin, gap, clad, and coolant. FX2-TH allows feedback effects from both fuel temperature (Doppler) and coolant temperature (density) changes. FX2-TH will calculate a consistent set of steady state conditions by iterating between the neutronics and thermal-hydraulics until convergence is reached. The time-dependent calculation is performed by the use of the improved quasistatic method. A disk editing capability is available. FX2-TH is operational on IBM system 360 or 370 computers and on the CDC 7600

Quasiparticle GW calculations for solids, molecules, and two-dimensional materials

DEFF Research Database (Denmark)

Hüser, Falco; Olsen, Thomas; Thygesen, Kristian Sommer

2013-01-01

band gap is around 1eV too low. Similar relative deviations are found for the ionization potentials of a test set of 32 small molecules. The importance of substrate screening for a correct description of quasiparticle energies and Fermi velocities in supported two-dimensional (2D) materials...... of quasiparticle states....

HERESY, 2-D Few-Group Static Eigenvalues Calculation for Thermal Reactor

International Nuclear Information System (INIS)

Finch, D.R.

1965-01-01

1 - Description of problem or function: HERESY3 solves the two- dimensional, few-group, static reactor eigenvalue problem using the heterogeneous (source-sink or Feinburg-Galanin) formalism. The solution yields the reactor k-effective and absorption reaction rates for each rod normalized to the most absorptive rod in the thermal level. Epithermal fissions are allowed at each resonance level, and lattice-averaged values of thermal utilization, resonance escape probability, thermal and resonance eta values, and the fast fission factor are calculated. Kernels in the calculation are based on age-diffusion theory. Both finite reactor lattices and infinitely repeating reactor super-cells may be calculated. Rod parameters may be calculated by several internal options, and a direct interface is provided to a HAMMER system (NESC Abstract 277) lattice library tape to obtain cell parameters. Criticality searches are provided on thermal utilization, thermal eta, and axial leakage buckling. 2 - Method of solution: Direct power iteration on matrix form of the heterogeneous critical equation is used. 3 - Restrictions on the complexity of the problem: Maxima of - 50 flux/geometry symmetry positions; 20 physically different assemblies; 9 resonance levels; 5000 rod coordinate positions

Learning 2-Dimensional and 3-Dimensional Geometry with Geogebra: Which Would Students Do Better?

Directory of Open Access Journals (Sweden)

Zaleha Ismail

2017-08-01

Full Text Available The purpose of this study is to examine the geometric thinking of young children who worked with GeoGebra to learn two-dimensional (2-D and three-dimensional (3-D geometry. GeoGebra is an open sourced dynamic mathematics software which is applicable for learning mathematics from primary school to secondary school and to higher education. Thirty pupils studying in second grade (Year 2 at a school located in Pontian, a district in one of the Malaysian state participated in the study. They attended GeoGebra sessions to construct and analyze dynamics of two-dimensional and three-dimensional geometry after learning these topics in the conventional setting. Pretest and posttest on two-dimensional and three-dimensional spatial ability based on Van Hiele level of geometric thinking were administered to the pupils. The comparison between pretest and posttest results demonstrate significant enhancement in visualization and informal deduction for both 2-D and 3-D geometry. Moreover from the intervention, the students benefit most in analyzing 3-D and visualizing 2-D geometry. Interestingly, skills and knowledge acquired through activities using GeoGebra in student-centered learning environment could be successfully transferred to paper and pencil test.

Development of Monte Carlo decay gamma-ray transport calculation system

Energy Technology Data Exchange (ETDEWEB)

Sato, Satoshi [Japan Atomic Energy Research Inst., Naka, Ibaraki (Japan). Naka Fusion Research Establishment; Kawasaki, Nobuo [Fujitsu Ltd., Tokyo (Japan); Kume, Etsuo [Japan Atomic Energy Research Inst., Center for Promotion of Computational Science and Engineering, Tokai, Ibaraki (Japan)

2001-06-01

In the DT fusion reactor, it is critical concern to evaluate the decay gamma-ray biological dose rates after the reactor shutdown exactly. In order to evaluate the decay gamma-ray biological dose rates exactly, three dimensional Monte Carlo decay gamma-ray transport calculation system have been developed by connecting the three dimensional Monte Carlo particle transport calculation code and the induced activity calculation code. The developed calculation system consists of the following four functions. (1) The operational neutron flux distribution is calculated by the three dimensional Monte Carlo particle transport calculation code. (2) The induced activities are calculated by the induced activity calculation code. (3) The decay gamma-ray source distribution is obtained from the induced activities. (4) The decay gamma-rays are generated by using the decay gamma-ray source distribution, and the decay gamma-ray transport calculation is conducted by the three dimensional Monte Carlo particle transport calculation code. In order to reduce the calculation time drastically, a biasing system for the decay gamma-ray source distribution has been developed, and the function is also included in the present system. In this paper, the outline and the detail of the system, and the execution example are reported. The evaluation for the effect of the biasing system is also reported. (author)

Three-dimensional WS2 nanosheet networks for H2O2 produced for cell signaling

Science.gov (United States)

Tang, Jing; Quan, Yingzhou; Zhang, Yueyu; Jiang, Min; Al-Enizi, Abdullah M.; Kong, Biao; An, Tiance; Wang, Wenshuo; Xia, Limin; Gong, Xingao; Zheng, Gengfeng

2016-03-01

Hydrogen peroxide (H2O2) is an important molecular messenger for cellular signal transduction. The capability of direct probing of H2O2 in complex biological systems can offer potential for elucidating its manifold roles in living systems. Here we report the fabrication of three-dimensional (3D) WS2 nanosheet networks with flower-like morphologies on a variety of conducting substrates. The semiconducting WS2 nanosheets with largely exposed edge sites on flexible carbon fibers enable abundant catalytically active sites, excellent charge transfer, and high permeability to chemicals and biomaterials. Thus, the 3D WS2-based nano-bio-interface exhibits a wide detection range, high sensitivity and rapid response time for H2O2, and is capable of visualizing endogenous H2O2 produced in living RAW 264.7 macrophage cells and neurons. First-principles calculations further demonstrate that the enhanced sensitivity of probing H2O2 is attributed to the efficient and spontaneous H2O2 adsorption on WS2 nanosheet edge sites. The combined features of 3D WS2 nanosheet networks suggest attractive new opportunities for exploring the physiological roles of reactive oxygen species like H2O2 in living systems.Hydrogen peroxide (H2O2) is an important molecular messenger for cellular signal transduction. The capability of direct probing of H2O2 in complex biological systems can offer potential for elucidating its manifold roles in living systems. Here we report the fabrication of three-dimensional (3D) WS2 nanosheet networks with flower-like morphologies on a variety of conducting substrates. The semiconducting WS2 nanosheets with largely exposed edge sites on flexible carbon fibers enable abundant catalytically active sites, excellent charge transfer, and high permeability to chemicals and biomaterials. Thus, the 3D WS2-based nano-bio-interface exhibits a wide detection range, high sensitivity and rapid response time for H2O2, and is capable of visualizing endogenous H2O2 produced in

Direct quantum mechanical calculation of the F + H{sub 2} {yields} HF + H thermal rate constant

Energy Technology Data Exchange (ETDEWEB)

Moix, Marc [Computer Simulation and Modeling (COSMO) Lab, Parc Cientific de Barcelona, Josep Samitier 5, 08028 Barcelona (Spain); Institut de Quimica Teorica i Computacional de la UB (IQTCUB), Universitat de Barcelona (Spain); Huarte-Larranaga, Fermin [Computer Simulation and Modeling (COSMO) Lab, Parc Cientific de Barcelona, Josep Samitier 5, 08028 Barcelona (Spain); Institut de Quimica Teorica i Computacional de la UB (IQTCUB), Universitat de Barcelona (Spain)], E-mail: fhuarte@pcb.ub.es

2008-07-03

Accurate full-dimensional quantum mechanical thermal rate constant values have been calculated for the F+H{sub 2}{yields}HF+H reaction on the Stark-Werner ab initio potential energy surface. These calculations are based on a flux correlation functions and employ a rigorous statistical sampling scheme to account for the overall rotation and the MCTDH scheme for the wave packet propagation. Our results shed some light on discrepancies on the thermal rate found for previous flux correlation based calculations with respect to accurate reactive scattering results. The resonance pattern of the all-J cumulative reaction probability is analyzed in terms of the partial wave contributions.

Three-dimensional discrete ordinates reactor assembly calculations on GPUs

Energy Technology Data Exchange (ETDEWEB)

Evans, Thomas M [ORNL; Joubert, Wayne [ORNL; Hamilton, Steven P [ORNL; Johnson, Seth R [ORNL; Turner, John A [ORNL; Davidson, Gregory G [ORNL; Pandya, Tara M [ORNL

2015-01-01

In this paper we describe and demonstrate a discrete ordinates sweep algorithm on GPUs. This sweep algorithm is nested within a multilevel comunication-based decomposition based on energy. We demonstrated the effectiveness of this algorithm on detailed three-dimensional critical experiments and PWR lattice problems. For these problems we show improvement factors of 4 6 over conventional communication-based, CPU-only sweeps. These sweep kernel speedups resulted in a factor of 2 total time-to-solution improvement.

Development of calculation method for one-dimensional kinetic analysis in fission reactors, including feedback effects

International Nuclear Information System (INIS)

Paixao, S.B.; Marzo, M.A.S.; Alvim, A.C.M.

1986-01-01

The calculation method used in WIGLE code is studied. Because of the non availability of such a praiseworthy solution, expounding the method minutely has been tried. This developed method has been applied for the solution of the one-dimensional, two-group, diffusion equations in slab, axial analysis, including non-boiling heat transfer, accountig for feedback. A steady-state program (CITER-1D), written in FORTRAN 4, has been implemented, providing excellent results, ratifying the developed work quality. (Author) [pt

Performance of a fine-grained parallel model for multi-group nodal-transport calculations in three-dimensional pin-by-pin reactor geometry

International Nuclear Information System (INIS)

Masahiro, Tatsumi; Akio, Yamamoto

2003-01-01

A production code SCOPE2 was developed based on the fine-grained parallel algorithm by the red/black iterative method targeting parallel computing environments such as a PC-cluster. It can perform a depletion calculation in a few hours using a PC-cluster with the model based on a 9-group nodal-SP3 transport method in 3-dimensional pin-by-pin geometry for in-core fuel management of commercial PWRs. The present algorithm guarantees the identical convergence process as that in serial execution, which is very important from the viewpoint of quality management. The fine-mesh geometry is constructed by hierarchical decomposition with introduction of intermediate management layer as a block that is a quarter piece of a fuel assembly in radial direction. A combination of a mesh division scheme forcing even meshes on each edge and a latency-hidden communication algorithm provided simplicity and efficiency to message passing to enhance parallel performance. Inter-processor communication and parallel I/O access were realized using the MPI functions. Parallel performance was measured for depletion calculations by the 9-group nodal-SP3 transport method in 3-dimensional pin-by-pin geometry with 340 x 340 x 26 meshes for full core geometry and 170 x 170 x 26 for quarter core geometry. A PC cluster that consists of 24 Pentium-4 processors connected by the Fast Ethernet was used for the performance measurement. Calculations in full core geometry gave better speedups compared to those in quarter core geometry because of larger granularity. Fine-mesh sweep and feedback calculation parts gave almost perfect scalability since granularity is large enough, while 1-group coarse-mesh diffusion acceleration gave only around 80%. The speedup and parallel efficiency for total computation time were 22.6 and 94%, respectively, for the calculation in full core geometry with 24 processors. (authors)

Pyridine-induced Dimensionality Change in Hybrid Perovskite Nanocrystals

KAUST Repository

Ahmed, Ghada H.; Yin, Jun; Bose, Riya; Sinatra, Lutfan; Alarousu, Erkki; Yengel, Emre; AlYami, Noktan; Saidaminov, Makhsud I.; Zhang, Yuhai; Hedhili, Mohamed N.; Bakr, Osman; Bredas, Jean-Luc; Mohammed, Omar F.

2017-01-01

of pyridine during the synthesis of methylammonium lead bromide (MAPbBr) perovskite nanocrystals can transform three-dimensional (3D) cubes into two-dimensional (2D) nanostructures. Density functional theory (DFT) calculations show that pyridine preferentially

Three-dimensional hot electron photovoltaic device with vertically aligned TiO2 nanotubes.

Science.gov (United States)

Goddeti, Kalyan C; Lee, Changhwan; Lee, Young Keun; Park, Jeong Young

2018-05-09

Titanium dioxide (TiO 2 ) nanotubes with vertically aligned array structures show substantial advantages in solar cells as an electron transport material that offers a large surface area where charges travel linearly along the nanotubes. Integrating this one-dimensional semiconductor material with plasmonic metals to create a three-dimensional plasmonic nanodiode can influence solar energy conversion by utilizing the generated hot electrons. Here, we devised plasmonic Au/TiO 2 and Ag/TiO 2 nanodiode architectures composed of TiO 2 nanotube arrays for enhanced photon absorption, and for the subsequent generation and capture of hot carriers. The photocurrents and incident photon to current conversion efficiencies (IPCE) were obtained as a function of photon energy for hot electron detection. We observed enhanced photocurrents and IPCE using the Ag/TiO 2 nanodiode. The strong plasmonic peaks of the Au and Ag from the IPCE clearly indicate an enhancement of the hot electron flux resulting from the presence of surface plasmons. The calculated electric fields and the corresponding absorbances of the nanodiode using finite-difference time-domain simulation methods are also in good agreement with the experimental results. These results show a unique strategy of combining a hot electron photovoltaic device with a three-dimensional architecture, which has the clear advantages of maximizing light absorption and a metal-semiconductor interface area.

Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. II. Infrared spectrum and vibrational dynamics

DEFF Research Database (Denmark)

Vendrell, Oriol; Gatti, Fabien; Meyer, Hans-Dieter

2007-01-01

The infrared absorption spectrum of the protonated water dimer (H5O2+) is simulated in full dimensionality (15 dimensional) in the spectral range of 0-4000 cm(-1). The calculations are performed using the multiconfiguration time-dependent Hartree (MCTDH) method for propagation of wavepackets. All...

One dimensional metallic edges in atomically thin WSe2 induced by air exposure

Science.gov (United States)

Addou, Rafik; Smyth, Christopher M.; Noh, Ji-Young; Lin, Yu-Chuan; Pan, Yi; Eichfeld, Sarah M.; Fölsch, Stefan; Robinson, Joshua A.; Cho, Kyeongjae; Feenstra, Randall M.; Wallace, Robert M.

2018-04-01

Transition metal dichalcogenides are a unique class of layered two-dimensional (2D) crystals with extensive promising applications. Tuning the electronic properties of low-dimensional materials is vital for engineering new functionalities. Surface oxidation is of particular interest because it is a relatively simple method of functionalization. By means of scanning probe microscopy and x-ray photoelectron spectroscopy, we report the observation of metallic edges in atomically thin WSe2 monolayers grown by chemical vapor deposition on epitaxial graphene. Scanning tunneling microscopy shows structural details of WSe2 edges and scanning tunneling spectroscopy reveals the metallic nature of the oxidized edges. Photoemission demonstrates that the formation of metallic sub-stoichiometric tungsten oxide (WO2.7) is responsible for the high conductivity measured along the edges. Ab initio calculations validate the susceptibility of WSe2 nanoribbon edges to oxidation. The zigzag terminated edge exhibits metallic behavior prior the air-exposure and remains metallic after oxidation. Comprehending and exploiting this property opens a new opportunity for application in advanced electronic devices.

A virtual crack-closure technique for calculating stress intensity factors for cracked three dimensional bodies

Science.gov (United States)

Shivakumar, K. N.; Tan, P. W.; Newman, J. C., Jr.

1988-01-01

A three-dimensional virtual crack-closure technique is presented which calculates the strain energy release rates and the stress intensity factors using only nodal forces and displacements from a standard finite element analysis. The technique is an extension of the Rybicki-Kanninen (1977) method, and it assumes that any continuous function can be approximated by a finite number of straight line segments. Results obtained by the method for surface cracked plates with and without notches agree favorably with previous results.

One-Dimensional Convective Thermal Evolution Calculation Using a Modified Mixing Length Theory: Application to Saturnian Icy Satellites

Science.gov (United States)

Kamata, Shunichi

2018-01-01

Solid-state thermal convection plays a major role in the thermal evolution of solid planetary bodies. Solving the equation system for thermal evolution considering convection requires 2-D or 3-D modeling, resulting in large calculation costs. A 1-D calculation scheme based on mixing length theory (MLT) requires a much lower calculation cost and is suitable for parameter studies. A major concern for the MLT scheme is its accuracy due to a lack of detailed comparisons with higher dimensional schemes. In this study, I quantify its accuracy via comparisons of thermal profiles obtained by 1-D MLT and 3-D numerical schemes. To improve the accuracy, I propose a new definition of the mixing length (l), which is a parameter controlling the efficiency of heat transportation due to convection, for a bottom-heated convective layer. Adopting this new definition of l, I investigate the thermal evolution of Saturnian icy satellites, Dione and Enceladus, under a wide variety of parameter conditions. Calculation results indicate that each satellite requires several tens of GW of heat to possess a thick global subsurface ocean suggested from geophysical analyses. Dynamical tides may be able to account for such an amount of heat, though the reference viscosity of Dione's ice and the ammonia content of Dione's ocean need to be very high. Otherwise, a thick global ocean in Dione cannot be maintained, implying that its shell is not in a minimum stress state.

Identification, Calculation Of The Three Dimensional Orbit, And Flux Of Asteroid 2007 TD14

Science.gov (United States)

Pereira, Vincent; Martin, E.; Millan, J.

2012-01-01

In recent years the rate of discovery of asteroids has improved dramatically and has far outstripped efforts to physically characterize them. In this work, we took part in the International Astronomical Search Campaign and confirmed the discovery of asteroid 2007 TD14. We then calculated the two and three dimensional orbit of the asteroid around the sun, given its six elements of orbit. Once the heliocentric and geocentric distances are known, and the visual magnitude of the asteroid obtained through photometry, its diameter can be calculated assuming a suitable value for the albedo. The diameter was 0.718 km and the albedo was 0.039. Using the Standard Thermal Model we calculated the temperature distribution on the surface of the asteroid and the flux of the asteroid in the thermal infrared (1.095 mJy at 22 microns on March 19, 2010). To the best of our knowledge there have been no previous reports of the diameter and flux of the asteroid. Our ultimate goal is to compare our flux values with newly released data from NASA Wide-field Infrared Survey Explorer Mission and thus obtain better estimates of the asteroid diameter and albedo.

Comment on "Calculations for the one-dimensional soft Coulomb problem and the hard Coulomb limit".

Science.gov (United States)

Carrillo-Bernal, M A; Núñez-Yépez, H N; Salas-Brito, A L; Solis, Didier A

2015-02-01

In the referred paper, the authors use a numerical method for solving ordinary differential equations and a softened Coulomb potential -1/√[x(2)+β(2)] to study the one-dimensional Coulomb problem by approaching the parameter β to zero. We note that even though their numerical findings in the soft potential scenario are correct, their conclusions do not extend to the one-dimensional Coulomb problem (β=0). Their claims regarding the possible existence of an even ground state with energy -∞ with a Dirac-δ eigenfunction and of well-defined parity eigenfunctions in the one-dimensional hydrogen atom are questioned.

ERATO - a computer program for the calculation of induced eddy-currents in three-dimensional conductive structures

International Nuclear Information System (INIS)

Benner, J.

1985-10-01

The computer code ERATO is used for the calculation of eddy-currents in three-dimensional conductive structures and their secondary magnetic field. ERATO is a revised version of the code FEDIFF, developed at IPP Garching. For the calculation the Finite-Element-Network (FEN) method is used, where the structure is simulated by an equivalent electric network. In the ERATO-code, the calculation of the finite-element discretization, the eddy-current analysis, and the final evaluation of the results are done in separate programs. So the eddy-current analysis as the central step is perfectly independent of a special geometry. For the finite-element discretization there are two so called preprocessors, which treat a torus-segment and a rectangular, flat plate. For the final evaluation postprocessors are used, by which the current-distributions can be printed and plotted. In the report, the theoretical foundation of the FEN-Method is discussed, the structure and the application of the programs (preprocessors, analysis-program, postprocessors, supporting programs) are shown, and two examples for calculations are presented. (orig.) [de

Calculation of nonstationary two-dimensional temperature field in a tube wall in burnout

International Nuclear Information System (INIS)

Kashcheev, V.M.; Pykhtina, T.V.; Yur'ev, Yu.S.

1977-01-01

Numerically solved is a nonstationary two-dimensional equation of heat conduction for a tube wall of fuel element simulator with arbitrary energy release. The tube is heat-insulated from the outside. The vapour-liquid mixture flows inside the tube. The burnout is realized, when the heat transfer coefficient corresponds to the developed boiling in one part of the tube, and to the deteriorated regime in the other part of it. The thermal losses are regarded on both ends of the tube. Given are the statement of the problem, the algorithm of the solution, the results of the test adjusting problem. Obtained is the satisfactory agreement of calculated fixed temperature with experimental one

Computational Search for Two-Dimensional MX2 Semiconductors with Possible High Electron Mobility at Room Temperature

Directory of Open Access Journals (Sweden)

Zhishuo Huang

2016-08-01

Full Text Available Neither of the two typical two-dimensional materials, graphene and single layer MoS 2 , are good enough for developing semiconductor logical devices. We calculated the electron mobility of 14 two-dimensional semiconductors with composition of MX 2 , where M (=Mo, W, Sn, Hf, Zr and Pt are transition metals, and Xs are S, Se and Te. We approximated the electron phonon scattering matrix by deformation potentials, within which long wave longitudinal acoustical and optical phonon scatterings were included. Piezoelectric scattering in the compounds without inversion symmetry is also taken into account. We found that out of the 14 compounds, WS 2 , PtS 2 and PtSe 2 are promising for logical devices regarding the possible high electron mobility and finite band gap. Especially, the phonon limited electron mobility in PtSe 2 reaches about 4000 cm 2 ·V - 1 ·s - 1 at room temperature, which is the highest among the compounds with an indirect bandgap of about 1.25 eV under the local density approximation. Our results can be the first guide for experiments to synthesize better two-dimensional materials for future semiconductor devices.

Electronic band structure of Two-Dimensional WS2/Graphene van der Waals Heterostructures

Science.gov (United States)

Henck, Hugo; Ben Aziza, Zeineb; Pierucci, Debora; Laourine, Feriel; Reale, Francesco; Palczynski, Pawel; Chaste, Julien; Silly, Mathieu G.; Bertran, François; Le Fèvre, Patrick; Lhuillier, Emmanuel; Wakamura, Taro; Mattevi, Cecilia; Rault, Julien E.; Calandra, Matteo; Ouerghi, Abdelkarim

2018-04-01

Combining single-layer two-dimensional semiconducting transition-metal dichalcogenides (TMDs) with a graphene layer in van der Waals heterostructures offers an intriguing means of controlling the electronic properties through these heterostructures. Here, we report the electronic and structural properties of transferred single-layer W S2 on epitaxial graphene using micro-Raman spectroscopy, angle-resolved photoemission spectroscopy measurements, and density functional theory (DFT) calculations. The results show good electronic properties as well as a well-defined band arising from the strong splitting of the single-layer W S2 valence band at the K points, with a maximum splitting of 0.44 eV. By comparing our DFT results with local and hybrid functionals, we find the top valence band of the experimental heterostructure is close to the calculations for suspended single-layer W S2 . Our results provide an important reference for future studies of electronic properties of W S2 and its applications in valleytronic devices.

The effective action in (2+1)-dimensional gravity and generalized BF topological field theory

Energy Technology Data Exchange (ETDEWEB)

Birmingham, D. (Theory Div., CERN, Geneva (Switzerland)); Gibbs, R.; Mokhtari, S. (Physics Dept., Louisiana Tech Univ., Ruston, LA (United States))

1991-07-11

The one-loop off-shell effective action is studied for the case of generalized BF theories in three dimensions, including, for example, (2 + 1)-dimensional gravity with a cosmological constant. The phase contribution to the effective action, originating from the {eta}-function of a particular first order operator, is calculated using a momentum space technique. It is found that the {eta}-function is proportional to the classical action. (orig.).

The effective action in (2+1)-dimensional gravity and generalized BF topological field theory

International Nuclear Information System (INIS)

Birmingham, D.; Gibbs, R.; Mokhtari, S.

1991-01-01

The one-loop off-shell effective action is studied for the case of generalized BF theories in three dimensions, including, for example, (2 + 1)-dimensional gravity with a cosmological constant. The phase contribution to the effective action, originating from the η-function of a particular first order operator, is calculated using a momentum space technique. It is found that the η-function is proportional to the classical action. (orig.)

Stochastic quantum gravity-(2+1)-dimensional case

International Nuclear Information System (INIS)

Hosoya, Akio

1991-01-01

At first the amazing coincidences are pointed out in quantum field theory in curved space-time and quantum gravity, when they exhibit stochasticity. To explore the origin of them, the (2+1)-dimensional quantum gravity is considered as a toy model. It is shown that the torus universe in the (2+1)-dimensional quantum gravity is a quantum chaos in a rigorous sense. (author). 15 refs

Resolution of the multigroup scattering equation in a one-dimensional geometry and subsidiary calculations: the MUDE code; Resolution de l'equation multigroupe de la diffusion dans une geometrie a une dimension et calculs annexes: code MUDE

Energy Technology Data Exchange (ETDEWEB)

Bore, C; Dandeu, Y; Saint-Amand, Ch [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1965-07-01

MUDE is a nuclear code written in FORTRAN II for IBM 7090-7094. It resolves a system of difference equations approximating to the one-dimensional multigroup neutron scattering problem. More precisely, this code makes it possible to: 1. Calculate the critical condition of a reactor (k{sub eff}, critical radius, critical composition) and the corresponding fluxes; 2. Calculate the associated fluxes and various subsidiary results; 3. Carry out perturbation calculations; 4. Study the propagation of fluxes at a distance; 5. Estimate the relative contributions of the cross sections (macroscopic or microscopic); 6. Study the changes with time of the composition of the reactor. (authors) [French] MUDE est un code nucleaire ecrit en FORTRAN II pour IBM 7090-7094. Il resout un systeme d'equations aux differences approchant le probleme de diffusion neutronique multigroupe a une dimension. Plus precisement ce code permet de: 1. Calculer la condition critique d'un reacteur (k{sub eff}, rayon critique, composition critique) et les flux correspondants; 2. Calculer les flux adjoints et divers resultats connexes; 3. Effectuer des calculs de perturbation; 4. Etudier la propagation des flux a longue distance; 5. Ponderer des sections efficaces (macroscopiques ou microscopiques); 6. Etudier l'evolution de la composition du reacteur au cours du temps. (auteurs)

Infinite-dimensional Z2sup(k)-supermanifolds

International Nuclear Information System (INIS)

Molotkov, V.

1984-10-01

In this paper the theory of finite-dimensional supermanifolds of Berezin, Leites and Kostant is generalized in two directions. First, we introduce infinite-dimensional supermanifolds ''locally isomorphic'' to arbitrary Banach (or, more generally, locally convex) superspaces. This is achieved by considering supermanifolds as functors (equipped with some additional structure) from the category of finite-dimensional Grassman superalgebras into the category of the corresponding smooth manifolds (Banach or locally convex). As examples, flag supermanifolds of Banach superspaces as well as unitary supergroups of Hilbert superspaces are constructed. Second, we define ''generalized'' supermanifolds, graded by Abelian groups Z 2 sup(k), instead of the group Z 2 (Z 2 sup(k)-supermanifolds). The corresponding superfields, describing, potentially, particles with more general statistics than Bose + Fermi, generally speaking, turn out to have an infinite number of components. (author)

Implementation of an implicit method into heat conduction calculation of TRAC-PF1/MOD2 code

International Nuclear Information System (INIS)

Akimoto, Hajime; Abe, Yutaka; Ohnuki, Akira; Murao, Yoshio

1990-08-01

A two-dimensional unsteady heat conduction equation is solved in the TRAC-PF/MOD2 code to calculate temperature transients in fuel rod. A large CPU time is often required to get stable solution of temperature transients in the TRAC calculation with a small axial node size (less than 1.0 mm), because the heat conduction equation is discretized explicitly. To eliminate the restriction of the maximum time step size by the heat conduction calculation, an implicit method for solving the heat condition equation was developed and implemented into the TRAC code. Several assessment calculations were performed with the original and modified TRAC codes. It is confirmed that the implicit method is reliable and is successfully implemented into the TRAC code through comparison with theoretical solutions and assessment calculation results. It is demonstrated that the implicit method makes the heat conduction calculation practical even for the analyses of temperature transients with the axial node size less than 0.1 mm. (author)

New hybrid lead iodides: From one-dimensional chain to two-dimensional layered perovskite structure

International Nuclear Information System (INIS)

Xiong, Kecai; Liu, Wei; Teat, Simon J.; An, Litao; Wang, Hao; Emge, Thomas J.; Li, Jing

2015-01-01

Two new hybrid lead halides (H 2 BDA)[PbI 4 ] (1) (H 2 BDA=1,4-butanediammonium dication) and (HNPEIM)[PbI 3 ] (2) (HNPEIM=N-​phenyl-ethanimidamidine cation) have been synthesized and structurally characterized. X-ray diffraction analyses reveal that compound 1 features a two-dimensional corner-sharing perovskite layer whereas compound 2 contains one-dimensional edge-sharing double chains. The N-​phenyl-ethanimidamidine cation within compound 2 was generated in-situ under solvothermal conditions. The optical absorption spectra collected at room temperature suggest that both compounds are semiconductors having direct band gaps, with estimated values of 2.64 and 2.73 eV for 1 and 2, respectively. Results from the density functional theory (DFT) calculations are consistent with the experimental data. Density of states (DOS) analysis reveals that in both compounds 1 and 2, the energy states in the valence band maximum region are iodine 5p atomic orbitals with a small contribution from lead 6s, while in the region of conduction band minimum, the major contributions are from the inorganic (Pb 6p atomic orbitals) and organic components (C and N 2p atomic orbitals) in compound 1 and 2, respectively. - Graphical abstract: Two new hybrid lead halides built on one-dimensional edge-sharing double chains and two-dimensional corner-sharing perovskite layers are synthesized and their structural and electronic properties are analyzed. - Highlights: • Two new hybrid lead iodides are designed, synthesized, and characterized. • They are closely related to, but different from, perovskite structures. • The electronic properties of both compounds are analyzed by DFT calculations

New hybrid lead iodides: From one-dimensional chain to two-dimensional layered perovskite structure

Energy Technology Data Exchange (ETDEWEB)

Xiong, Kecai; Liu, Wei [Department of Chemistry and Chemical Biology, Rutgers University, 610 Taylor Road, Piscataway, NJ 08854 (United States); Teat, Simon J. [Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); An, Litao; Wang, Hao; Emge, Thomas J. [Department of Chemistry and Chemical Biology, Rutgers University, 610 Taylor Road, Piscataway, NJ 08854 (United States); Li, Jing, E-mail: jingli@rutgers.edu [Department of Chemistry and Chemical Biology, Rutgers University, 610 Taylor Road, Piscataway, NJ 08854 (United States)

2015-10-15

Two new hybrid lead halides (H{sub 2}BDA)[PbI{sub 4}] (1) (H{sub 2}BDA=1,4-butanediammonium dication) and (HNPEIM)[PbI{sub 3}] (2) (HNPEIM=N-​phenyl-ethanimidamidine cation) have been synthesized and structurally characterized. X-ray diffraction analyses reveal that compound 1 features a two-dimensional corner-sharing perovskite layer whereas compound 2 contains one-dimensional edge-sharing double chains. The N-​phenyl-ethanimidamidine cation within compound 2 was generated in-situ under solvothermal conditions. The optical absorption spectra collected at room temperature suggest that both compounds are semiconductors having direct band gaps, with estimated values of 2.64 and 2.73 eV for 1 and 2, respectively. Results from the density functional theory (DFT) calculations are consistent with the experimental data. Density of states (DOS) analysis reveals that in both compounds 1 and 2, the energy states in the valence band maximum region are iodine 5p atomic orbitals with a small contribution from lead 6s, while in the region of conduction band minimum, the major contributions are from the inorganic (Pb 6p atomic orbitals) and organic components (C and N 2p atomic orbitals) in compound 1 and 2, respectively. - Graphical abstract: Two new hybrid lead halides built on one-dimensional edge-sharing double chains and two-dimensional corner-sharing perovskite layers are synthesized and their structural and electronic properties are analyzed. - Highlights: • Two new hybrid lead iodides are designed, synthesized, and characterized. • They are closely related to, but different from, perovskite structures. • The electronic properties of both compounds are analyzed by DFT calculations.

IRIS core criticality calculations

International Nuclear Information System (INIS)

Jecmenica, R.; Trontl, K.; Pevec, D.; Grgic, D.

2003-01-01

Three-dimensional Monte Carlo computer code KENO-VI of CSAS26 sequence of SCALE-4.4 code system was applied for pin-by-pin calculations of the effective multiplication factor for the first cycle IRIS reactor core. The effective multiplication factors obtained by the above mentioned Monte Carlo calculations using 27-group ENDF/B-IV library and 238-group ENDF/B-V library have been compared with the effective multiplication factors achieved by HELIOS/NESTLE, CASMO/SIMULATE, and modified CORD-2 nodal calculations. The results of Monte Carlo calculations are found to be in good agreement with the results obtained by the nodal codes. The discrepancies in effective multiplication factor are typically within 1%. (author)

Three-dimensional quantitation of pediatric tumor bulk

International Nuclear Information System (INIS)

Eggli, K.D.; Close, P.; Dillon, P.W.; Umlauf, M.; Hopper, K.D.

1995-01-01

Will 3-dimensional (3-D) volumetric determination improve our ability to assess tumor response to therapy? Forty-five CT scans of pediatric patients with unresectable thoracic or abdominal neoplasia were assessed for tumor bulk by the standard ''2-dimensional (2-D)'' volume formula (cross-sectional areaxlength) and by 3-D volumetric analysis. Thirty-two examinations were performed in follow-up, and percent change in tumor size was calculated. The 2-D volume calculation overestimated tumor volume by more than 50% on all but two examinations when the 2-D volume was compared with the 3-D volume. In 28% of follow-up examinations, the 2-D calculation of percent change differed by more than 10% from the 3-D volume. Fifteen percent differed by over 25%. This changed the response category of one patient from ''no response'' to ''partial response''. 3-D volumetric analysis, give more accurate assessment of the actual tumor bulk and its subsequent changes in size in response to therapy. (orig.)

Supersymmetric dimensional regularization

International Nuclear Information System (INIS)

Siegel, W.; Townsend, P.K.; van Nieuwenhuizen, P.

1980-01-01

There is a simple modification of dimension regularization which preserves supersymmetry: dimensional reduction to real D < 4, followed by analytic continuation to complex D. In terms of component fields, this means fixing the ranges of all indices on the fields (and therefore the numbers of Fermi and Bose components). For superfields, it means continuing in the dimensionality of x-space while fixing the dimensionality of theta-space. This regularization procedure allows the simple manipulation of spinor derivatives in supergraph calculations. The resulting rules are: (1) First do all algebra exactly as in D = 4; (2) Then do the momentum integrals as in ordinary dimensional regularization. This regularization procedure needs extra rules before one can say that it is consistent. Such extra rules needed for superconformal anomalies are discussed. Problems associated with renormalizability and higher order loops are also discussed

Stochastic confinement and dimensional reduction. 1

International Nuclear Information System (INIS)

Ambjoern, J.; Olesen, P.; Peterson, C.

1984-03-01

By Monte Carlo calculations on a 16 4 lattice the authors investigate four dimensional SU(2) lattice guage theory with respect to the conjecture that at large distances this theory reduces approximately to two dimensional SU(2) lattice gauge theory. Good numerical evidence is found for this conjecture. As a by-product the SU(2) string tension is also measured and good agreement is found with scaling. The 'adjoint string tension' is also found to have a reasonable scaling behaviour. (Auth.)

Exact Solutions to (2+1)-Dimensional Kaup-Kupershmidt Equation

International Nuclear Information System (INIS)

Lu Hailing; Liu Xiqiang

2009-01-01

In this paper, by using the symmetry method, the relationships between new explicit solutions and old ones of the (2+1)-dimensional Kaup-Kupershmidt (KK) equation are presented. We successfully obtain more general exact travelling wave solutions for (2+1)-dimensional KK equation by the symmetry method and the (G'/G)-expansion method. Consequently, we find some new solutions of (2+1)-dimensional KK equation, including similarity solutions, solitary wave solutions, and periodic solutions. (general)

Raman spectrum, quantum mechanical calculations and vibrational assignments of (95% alpha-TeO2/5% Sm2O3) glass.

Science.gov (United States)

Shaltout, I; Mohamed, Tarek A

2007-06-01

Chozen system of tellurite glasses doped with rare earth oxides (95% alpha-TeO(2)+5% Sm2O3) was prepared by melt quenching. Consequently, the Raman spectrum (150-1250 cm(-1)) of the modified tellurite have been recorded. As a continuation to our normal coordinate analysis, force constants and quantum mechanical (QM) calculations for tbp TeO4(4-) (triagonal bipyramid, C(2v)) and TeO(3+1); Te2O7(6-) (bridged tetrahedral), we have carried out ab initio frequency calculations for tpy TeO3(2-) (triagonal pyramidal, C(3v) and C(s)) and tp TeO3(2-) (triagonal planar, D(3h)) ions. The quantum mechanical calculations at the levels of RHF, B3LYP and MP2 allow confident vibrational assignments and structural identification in the binary oxide glass (95% alpha-TeO2 +5% Sm2O3). The dominant three-dimensional network structures in the modified glass are triagonal pyramidal TeO3 with minor features of short range distorted tbp TeO4 and bridged tetrahedral unit of TeO(3+1), leading to a structure of infinite chain. Therefore, alpha-TeO2/Sm2O3 (95/5%) glass experience structural changes from TeO4 (tbp); Te2O7 (TeO(3+1))-->TeO3 (tpy).

Three-dimensional space-charge calculation method

International Nuclear Information System (INIS)

Lysenko, W.P.; Wadlinger, E.A.

1980-09-01

A method is presented for calculating space-charge forces on individual particles in a particle tracing simulation code. Poisson's equation is solved in three dimensions with boundary conditions specified on an arbitrary surface. When the boundary condition is defined by an impressed radio-frequency field, the external electric fields as well as the space-charge fields are determined. A least squares fitting procedure is used to calculate the coefficients of expansion functions, which need not be orthogonal nor individually satisfy the boundary condition

Topology as fluid geometry two-dimensional spaces, volume 2

CERN Document Server

Cannon, James W

2017-01-01

This is the second of a three volume collection devoted to the geometry, topology, and curvature of 2-dimensional spaces. The collection provides a guided tour through a wide range of topics by one of the twentieth century's masters of geometric topology. The books are accessible to college and graduate students and provide perspective and insight to mathematicians at all levels who are interested in geometry and topology. The second volume deals with the topology of 2-dimensional spaces. The attempts encountered in Volume 1 to understand length and area in the plane lead to examples most easily described by the methods of topology (fluid geometry): finite curves of infinite length, 1-dimensional curves of positive area, space-filling curves (Peano curves), 0-dimensional subsets of the plane through which no straight path can pass (Cantor sets), etc. Volume 2 describes such sets. All of the standard topological results about 2-dimensional spaces are then proved, such as the Fundamental Theorem of Algebra (two...

Three-Dimensional Non-Fermi-Liquid Behavior from One-Dimensional Quantum Critical Local Moments

Science.gov (United States)

Classen, Laura; Zaliznyak, Igor; Tsvelik, Alexei M.

2018-04-01

We study the temperature dependence of the electrical resistivity in a system composed of critical spin chains interacting with three-dimensional conduction electrons and driven to criticality via an external magnetic field. The relevant experimental system is Yb2 Pt2 Pb , a metal where itinerant electrons coexist with localized moments of Yb ions which can be described in terms of effective S =1 /2 spins with a dominantly one-dimensional exchange interaction. The spin subsystem becomes critical in a relatively weak magnetic field, where it behaves like a Luttinger liquid. We theoretically examine a Kondo lattice with different effective space dimensionalities of the two interacting subsystems. We characterize the corresponding non-Fermi liquid behavior due to the spin criticality by calculating the electronic relaxation rate and the dc resistivity and establish its quasilinear temperature dependence.

Three-dimensional Monte Carlo calculations of the neutron and γ-ray fluences in the TFTR diagnostic basement and comparisons with measurements

International Nuclear Information System (INIS)

Liew, S.L.; Ku, L.P.; Kolibal, J.G.

1985-10-01

Realistic calculations of the neutron and γ-ray fluences in the TFTR diagnostic basement have been carried out with three-dimensional Monte Carlo models. Comparisons with measurements show that the results are well within the experimental uncertainties

Design of a rotational three-dimensional nonimaging device by a compensated two-dimensional design process.

Science.gov (United States)

Yang, Yi; Qian, Ke-Yuan; Luo, Yi

2006-07-20

A compensation process has been developed to design rotational three-dimensional (3D) nonimaging devices. By compensating the desired light distribution during a two-dimensional (2D) design process for an extended Lambertian source using a compensation coefficient, the meridian plane of a 3D device with good performance can be obtained. This method is suitable in many cases with fast calculation speed. Solutions to two kinds of optical design problems have been proposed, and the limitation of this compensated 2D design method is discussed.

FINEDAN - an explicit finite-element calculation code for two-dimensional analyses of fast dynamic transients in nuclear reactor technology

International Nuclear Information System (INIS)

Adamik, V.; Matejovic, P.

1989-01-01

The problems are discussed of nonstationary, nonlinear dynamics of the continuum. A survey is presented of calculation methods in the given area with emphasis on the area of impact problems. A description is presented of the explicit finite elements method and its application to two-dimensional Cartesian and cylindrical configurations. Using the method the explicit calculation code FINEDAN was written which was tested in a series of verification calculations for different configurations and different types of continuum. The main characteristics are presented of the code and of some, of its practical applications. Envisaged trends of the development of the code and its possible applications in the technology of nuclear reactors are given. (author). 9 figs., 4 tabs., 10 refs

Anharmonic, dimensionality and size effects in phonon transport

Science.gov (United States)

Thomas, Iorwerth O.; Srivastava, G. P.

2017-12-01

We have developed and employed a numerically efficient semi- ab initio theory, based on density-functional and relaxation-time schemes, to examine anharmonic, dimensionality and size effects in phonon transport in three- and two-dimensional solids of different crystal symmetries. Our method uses third- and fourth-order terms in crystal Hamiltonian expressed in terms of a temperature-dependent Grüneisen’s constant. All input to numerical calculations are generated from phonon calculations based on the density-functional perturbation theory. It is found that four-phonon processes make important and measurable contribution to lattice thermal resistivity above the Debye temperature. From our numerical results for bulk Si, bulk Ge, bulk MoS2 and monolayer MoS2 we find that the sample length dependence of phonon conductivity is significantly stronger in low-dimensional solids.

Neutron and photon transport calculations in fusion system. 2

Energy Technology Data Exchange (ETDEWEB)

Sato, Satoshi [Japan Atomic Energy Research Inst., Naka, Ibaraki (Japan). Naka Fusion Research Establishment

1998-03-01

On the application of MCNP to the neutron and {gamma}-ray transport calculations for fusion reactor system, the wide range design calculation has been carried out in the engineering design activities for the international thermonuclear fusion experimental reactor (ITER) being developed jointly by Japan, USA, EU and Russia. As the objects of shielding calculation for fusion reactors, there are the assessment of dose equivalent rate for living body shielding and the assessment of the nuclear response for the soundness of in-core structures. In the case that the detailed analysis of complicated three-dimensional shapes is required, the assessment using MCNP has been carried out. Also when the nuclear response of peripheral equipment due to the gap streaming between blanket modules is evaluated with good accuracy, the calculation with MCNP has been carried out. The analyses of the shieldings for blanket modules and NBI port are explained, and the examples of the results of analyses are shown. In the blanket modules, there are penetrating holes and continuous gap. In the case of the NBI port, shielding plug cannot be installed. These facts necessitate the MCNP analysis with high accuracy. (K.I.)

Two-dimensional analytical solution for nodal calculation of nuclear reactors

International Nuclear Information System (INIS)

Silva, Adilson C.; Pessoa, Paulo O.; Silva, Fernando C.; Martinez, Aquilino S.

2017-01-01

Highlights: • A proposal for a coarse mesh nodal method is presented. • The proposal uses the analytical solution of the two-dimensional neutrons diffusion equation. • The solution is performed homogeneous nodes with dimensions of the fuel assembly. • The solution uses four average fluxes on the node surfaces as boundary conditions. • The results show good accuracy and efficiency. - Abstract: In this paper, the two-dimensional (2D) neutron diffusion equation is analytically solved for two energy groups (2G). The spatial domain of reactor core is divided into a set of nodes with uniform nuclear parameters. To determine iteratively the multiplication factor and the neutron flux in the reactor we combine the analytical solution of the neutron diffusion equation with an iterative method known as power method. The analytical solution for different types of regions that compose the reactor is obtained, such as fuel and reflector regions. Four average fluxes in the node surfaces are used as boundary conditions for analytical solution. Discontinuity factors on the node surfaces derived from the homogenization process are applied to maintain averages reaction rates and the net current in the fuel assembly (FA). To validate the results obtained by the analytical solution a relative power density distribution in the FAs is determined from the neutron flux distribution and compared with the reference values. The results show good accuracy and efficiency.

Calculation of multi-dimensional dose distribution in medium due to proton beam incidence

International Nuclear Information System (INIS)

Kawachi, Kiyomitsu; Inada, Tetsuo

1978-01-01

The method of analyzing the multi-dimensional dose distribution in a medium due to proton beam incidence is presented to obtain the reliable and simplified method from clinical viewpoint, especially for the medical treatment of cancer. The heavy ion beam being taken out of an accelerator has to be adjusted to fit cancer location and size, utilizing a modified range modulator, a ridge filter, a bolus and a special scanning apparatus. The precise calculation of multi-dimensional dose distribution of proton beam is needed to fit treatment to a limit part. The analytical formulas consist of those for the fluence distribution in a medium, the divergence of flying range, the energy distribution itself, the dose distribution in side direction and the two-dimensional dose distribution. The fluence distribution in polystyrene in case of the protons with incident energy of 40 and 60 MeV, the energy distribution of protons at the position of a Bragg peak for various values of incident energy, the depth dose distribution in polystyrene in case of the protons with incident energy of 40 and 60 MeV and average energy of 100 MeV, the proton fluence and dose distribution as functions of depth for the incident average energy of 250 MeV, the statistically estimated percentage errors in the proton fluence and dose distribution, the estimated minimum detectable tumor thickness as a function of the number of incident protons for the different incident spectra with average energy of 250 MeV, the isodose distribution in a plane containing the central axis in case of the incident proton beam of 3 mm diameter and 40 MeV and so on are presented as the analytical results, and they are evaluated. (Nakai, Y.)

Three-dimensional equilibria and Mercier stability calculations

International Nuclear Information System (INIS)

Lynch, V.E.; Dominguez, N.; Carreras, B.A.; Varias, A.; Alejaldre, C.; Fraguas, A.L.

1989-01-01

It is well known that an equilibrium to be used for stability calculations must be extremely accurate. These high accuracy requirements, in a fixed boundary calculation, are translated into high accuracy in the representation of the boundary. These requirements are even stricter for stellarator configurations, for which all the information about the magnetic configuration is given externally through the boundary. Many Fourier components are required to accurately represent the boundary input from a realistic coil system. For torsatron-type configurations, as many as 50 components can be needed to describe the last closed magnetic surface for the vacuum field. For a heliac configuration, the number of components can go up to 200. For 3-D calculations, there is another question of accuracy that does not apply to stability calculations for axisymmetric systems. This is the role of resonant components in the calculation of the geodesic curvature or the Pfirsch-Schlueter current. As Boozer argues, local flattening of the pressure profile eliminates the singularities generated by the resonant components. However, to implement it in a numerical calculation and to eliminate the resonant components, it is necessary to work in a coordinate system with straight magnetic field lines. This creates another problem, since the equilibrium representation in a straight magnetic field lines coordinate system requires many more components than the optimal equilibrium representation developed by Hirshman and co-workers over the last decade and implemented in the VMEC equilibrium code. In this paper, we use the VMEC equilibrium code and tranform the results to the straight magnetic field line coordinate system to calculate the input for the stability analysis. The accuracy of the transformation and the convergence of the equilibrium in the new coordinate system are the major points discussed in this paper. 6 refs., 1 fig

A New Optimization Method for Centrifugal Compressors Based on 1D Calculations and Analyses

Directory of Open Access Journals (Sweden)

Pei-Yuan Li

2015-05-01

Full Text Available This paper presents an optimization design method for centrifugal compressors based on one-dimensional calculations and analyses. It consists of two parts: (1 centrifugal compressor geometry optimization based on one-dimensional calculations and (2 matching optimization of the vaned diffuser with an impeller based on the required throat area. A low pressure stage centrifugal compressor in a MW level gas turbine is optimized by this method. One-dimensional calculation results show that D3/D2 is too large in the original design, resulting in the low efficiency of the entire stage. Based on the one-dimensional optimization results, the geometry of the diffuser has been redesigned. The outlet diameter of the vaneless diffuser has been reduced, and the original single stage diffuser has been replaced by a tandem vaned diffuser. After optimization, the entire stage pressure ratio is increased by approximately 4%, and the efficiency is increased by approximately 2%.

Stochastic confinement and dimensional reduction. Pt. 1

International Nuclear Information System (INIS)

Ambjoern, J.; Olesen, P.; Peterson, C.

1984-01-01

By Monte Carlo calculations on a 12 4 lattice we investigate four-dimensional SU(2) lattice gauge theory with respect to the conjecture that at large distances this theory reduces approximately to two-dimensional SU(2) lattice gauge theory. We find good numerical evidence for this conjecture. As a by-product we also measure the SU(2) string tension and find reasonable agreement with scaling. The 'adjoint string tension' is also found to have a reasonable scaling behaviour. (orig.)

Three New (2+1)-dimensional Integrable Systems and Some Related Darboux Transformations

International Nuclear Information System (INIS)

Guo Xiu-Rong

2016-01-01

We introduce two operator commutators by using different-degree loop algebras of the Lie algebra A 1 , then under the framework of zero curvature equations we generate two (2+1)-dimensional integrable hierarchies, including the (2+1)-dimensional shallow water wave (SWW) hierarchy and the (2+1)-dimensional Kaup-Newell (KN) hierarchy. Through reduction of the (2+1)-dimensional hierarchies, we get a (2+1)-dimensional SWW equation and a (2+1)-dimensional KN equation. Furthermore, we obtain two Darboux transformations of the (2+1)-dimensional SWW equation. Similarly, the Darboux transformations of the (2+1)-dimensional KN equation could be deduced. Finally, with the help of the spatial spectral matrix of SWW hierarchy, we generate a (2+1) heat equation and a (2+1) nonlinear generalized SWW system containing inverse operators with respect to the variables x and y by using a reduction spectral problem from the self-dual Yang-Mills equations. (paper)

JNC results of BN-600 benchmark calculation (phase 4)

International Nuclear Information System (INIS)

Ishikawa, Makoto

2003-01-01

The present work is the results of JNC, Japan, for the Phase 4 of the BN-600 core benchmark problem (Hex-Z fully MOX fuelled core model) organized by IAEA. The benchmark specification is based on 1) the RCM report of IAEA CRP on 'Updated Codes and Methods to Reduce the Calculational Uncertainties of LMFR Reactivity Effects, Action 3.12' (Calculations for BN-600 fully fuelled MOX core for subsequent transient analyses). JENDL-3.2 nuclear data library was used for calculating 70 group ABBN-type group constants. Cell models for fuel assembly and control rod calculations were applied: homogeneous and heterogeneous (cylindrical supercell) model. Basic diffusion calculation was three-dimensional Hex-Z model, 18 group (Citation code). Transport calculations were 18 group, three-dimensional (NSHEC code) based on Sn-transport nodal method developed at JNC. The generated thermal power per fission was based on Sher's data corrected on the basis of ENDF/B-IV data library. Calculation results are presented in Tables for intercomparison

Topological aspects of classical and quantum (2+1)-dimensional gravity

International Nuclear Information System (INIS)

Soda, Jiro.

1990-03-01

In order to understand (3+1)-dimensional gravity, (2+1)-dimensional gravity is studied as a toy model. Our emphasis is on its topological aspects, because (2+1)-dimensional gravity without matter fields has no local dynamical degrees of freedom. Starting from a review of the canonical ADM formalism and York's formalism for the initial value problem, we will solve the evolution equations of (2+1)-dimensional gravity with a cosmological constant in the case of g=0 and g=1, where g is the genus of Riemann surface. The dynamics of it is understood as the geodesic motion in the moduli space. This remarkable fact is the same with the case of (2+1)-dimensional pure gravity and seen more apparently from the action level. Indeed we will show the phase space reduction of (2+1)-dimensional gravity in the case of g=1. For g ≥ 2, unfortunately we are not able to explicitly perform the phase space reduction of (2+1)-dimensional gravity due to the complexity of the Hamiltonian constraint equation. Based on this result, we will attempt to incorporate matter fields into (2+1)-dimensional pure gravity. The linearization and mini-superspace methods are used for this purpose. By using the linearization method, we conclude that the transverse-traceless part of the energy-momentum tensor affects the geodesic motion. In the case of the Einstein-Maxwell theory, we observe that the Wilson lines interact with the geometry to bend the geodesic motion. We analyze the mini-superspace model of (2+1)-dimensional gravity with the matter fields in the case of g=0 and g=1. For g=0, a wormhole solution is found but for g=1 we can not find an analogous solution. Quantum gravity is also considered and we succeed to perform the phase space reduction of (2+1)-dimensional gravity in the case of g=1 at the quantum level. From this analysis we argue that the conformal rotation is not necessary in the sense that the Euclidean quantum gravity is inappropriate for the full gravity. (author)

Spiral correlations in frustrated one-dimensional spin-1/2 Heisenberg J1-J2-J3 ferromagnets

International Nuclear Information System (INIS)

Zinke, R; Richter, J; Drechsler, S-L

2010-01-01

We use the coupled cluster method for infinite chains complemented by exact diagonalization of finite periodic chains to discuss the influence of a third-neighbor exchange J 3 on the ground state of the spin- 1/2 Heisenberg chain with ferromagnetic nearest-neighbor interaction J 1 and frustrating antiferromagnetic next-nearest-neighbor interaction J 2 . A third-neighbor exchange J 3 might be relevant to describe the magnetic properties of the quasi-one-dimensional edge-shared cuprates, such as LiVCuO 4 or LiCu 2 O 2 . In particular, we calculate the critical point J 2 c as a function of J 3 , where the ferromagnetic ground state gives way for a ground state with incommensurate spiral correlations. For antiferromagnetic J 3 the ferro-spiral transition is always continuous and the critical values J 2 c of the classical and the quantum model coincide. On the other hand, for ferromagnetic J 3 ∼ 1 | the critical value J 2 c of the quantum model is smaller than that of the classical model. Moreover, the transition becomes discontinuous, i.e. the model exhibits a quantum tricritical point. We also calculate the height of the jump of the spiral pitch angle at the discontinuous ferro-spiral transition.

Two-dimensional numerical experiments with DRIX-2D on two-phase-water-flows referring to the HDR-blowdown-experiments

International Nuclear Information System (INIS)

Moesinger, H.

1979-08-01

The computer program DRIX-2D has been developed from SOLA-DF. The essential elements of the program structure are described. In order to verify DRIX-2D an Edwards-Blowdown-Experiment is calculated and other numerical results are compared with steady state experiments and models. Numerical experiments on transient two-phase flow, occurring in the broken pipe of a PWR in the case of a hypothetic LOCA, are performed. The essential results of the two-dimensional calculations are: 1. The appearance of a radial profile of void-fraction, velocity, sound speed and mass flow-rate inside the blowdown nozzle. The reason for this is the flow contraction at the nozzle inlet leading to more vapour production in the vicinity of the pipe wall. 2. A comparison between modelling in axisymmetric and Cartesian coordinates and calculations with and without the core barrel show the following: a) The three-dimensional flow pattern at the nozzle inlet is poorly described using Cartesian coordinates. In consequence a considerable difference in pressure history results. b) The core barrel alters the reflection behaviour of the pressure waves oscillating in the blowdown-nozzle. Therefore, the core barrel should be modelled as a wall normal to the nozzle axis. (orig./HP) [de

Darboux transformation and explicit solutions for some (2+1)-dimensional equations

International Nuclear Information System (INIS)

Wang Yan; Shen Lijuan; Du Dianlou

2007-01-01

Three systems of (2+1)-dimensional soliton equations and their decompositions into the (1+1)-dimensional soliton equations are proposed. These equations include KPI, CKP, MKPI. With the help of Darboux transformation of (1+1)-dimensional equations, we get the explicit solutions of the (2+1)-dimensional equations

Two dimensional burn-up calculation of TRIGA core

International Nuclear Information System (INIS)

Persic, A.; Ravnik, M.; Slavic, S.

1996-01-01

TRIGLAV is a new computer program for burn-up calculation of mixed core of research reactors. The code is based on diffusion model in two dimensions and iterative procedure is applied for its solution. The material data used in the model are calculated with the transport program WIMS. In regard to fission density distribution and energy produced by the reactor the burn-up increment of fuel elements is determined. In this paper the calculation model of diffusion constants and burn-up calculation are described and some results of calculations for TRIGA MARK II reactor are presented. (author)

CO₂ calculator

DEFF Research Database (Denmark)

Nielsen, Claus Werner; Nielsen, Ole-Kenneth

2009-01-01

Many countries are in the process of mapping their national CO2 emissions, but only few have managed to produce an overall report at municipal level yet. Denmark, however, has succeeded in such a project. Using a new national IT-based calculation model, municipalities can calculate the extent...

Three-dimensional calculations for a 4 kA, 3.5 MV, 2 microsecond injector with asymmetric power feed

Directory of Open Access Journals (Sweden)

Thomas P. Hughes

1999-11-01

Full Text Available The DARHT-2 accelerator under construction at Los Alamos National Laboratory requires a long flattop (2μs 2–4 kA, 3.5 MV, low-emittance electron beam source. The injector is being constructed at Lawrence Berkeley National Laboratory and consists of a large-area thermionic cathode mounted atop a vertical column. The 90° bend between the horizontally emitted beam and the column produces dipole and higher-pole fields which must be corrected. In addition, the fast rise of the current flowing into the vacuum tank excites rf modes which cause transverse oscillations of the beam centroid. We have modeled these effects with the 3D electromagnetic code LSP. The code has models for pulsed power transmission lines, space-charge-limited emission and transport of charged particles, externally applied magnetic fields, and frequency-dependent absorption of rf. We calculate the transverse displacement of the beam as a function of time during the current pulse, and the positioning and thickness of ferrite absorber needed to damp the rf modes. The numerical results are compared to analytic calculations.

Cluster expression in fission and fusion in high-dimensional macroscopic-microscopic calculations

International Nuclear Information System (INIS)

Iwamoto, Akira; Ichikawa, Takatoshi; Moller, Peter; Sierk, Arnold J.

2004-01-01

We discuss the relation between the fission-fusion potential-energy surfaces of very heavy nuclei and the formation process of these nuclei in cold-fusion reactions. In the potential-energy surfaces, we find a pronounced valley structure, with one valley corresponding to the cold-fusion reaction, the other to fission. As the touching point is approached in the cold-fusion entrance channel, an instability towards dynamical deformation of the projectile occurs, which enhances the fusion cross section. These two 'cluster effects' enhance the production of superheavy nuclei in cold-fusion reactions, in addition to the effect of the low compound-system excitation energy in these reactions. Heavy-ion fusion reactions have been used extensively to synthesize heavy elements beyond actinide nuclei. In order to proceed further in this direction, we need to understand the formation process more precisely, not just the decay process. The dynamics of the formation process are considerably more complex than the dynamics necessary to interpret the spontaneous-fission decay of heavy elements. However, before implementing a full dynamical description it is useful to understand the basic properties of the potential-energy landscape encountered in the initial stages of the collision. The collision process and entrance-channel landscape can conveniently be separated into two parts, namely the early-stage separated system before touching and the late-stage composite system after touching. The transition between these two stages is particularly important, but not very well understood until now. To understand better the transition between the two stages we analyze here in detail the potential energy landscape or 'collision surface' of the system both outside and inside the touching configuration of the target and projectile. In Sec. 2, we discuss calculated five-dimensional potential-energy landscapes inside touching and identify major features. In Sec. 3, we present calculated

Nature of low dimensional structural modulations and relative phase stability in RexMo(W)1-xS2 transition metal dichalcogenide alloys

KAUST Repository

Sahu, R.; Bhat, U.; Batra, Nitin M; Sharona, H.; Vishal, B.; Sarkar, S.; Devi, Assa Aravindh Sasikala; Peter, S. C.; Roqan, Iman S.; Costa , P. M. F. J.; Datta, Ranjan

2017-01-01

We report on the various types of Peierls like two dimensional structural modulations and relative phase stability of 2H and 1T poly-types in the RexMo1-xS2 and RexW1-xS2 alloy system. Theoretical calculation predicts a polytype phase transition

Spin—Dependent Scattering Effects and Dimensional Crossover in a Quasi—Two—Dimensional Disordered Electron System

Institute of Scientific and Technical Information of China (English)

YANGYong－Hong; WANGYong－Gang; 等

2002-01-01

Two kinds of spin-dependent scattering effects (magnetic-impurity and spin-orbit scatterings) are investigated theoretically in a quasi-tow-dimensional (quasi-2D) disordered electron system.By making use of the diagrammatic techniques in perturbation theory,we have calculated the dc conductivity and magnetoresistance due to weak-localization effects,the analytical expressions of them are obtained as functions of the interlayer hopping energy and the characteristic times:elastic,inelastic,magnetic and spin-orbit scattering times.The relevant dimensional crossover behavior from 3D to 2D with decreasing the interlayer coupling is discussed,and the condition for the crossover is shown to be dependent on the aforementioned scattering times.At low temperature there exists a spin-dependent-scattering-induced dimensional crossover in this system.

Magnetic Raman Scattering in Two-Dimensional Spin-1/2 Heisenberg Antiferromagnets: Explanation of the Spectral Shape Anomaly

Science.gov (United States)

Nori, F.; Merlin, R.; Haas, S.; Sandvick, A.; Dagotto, E.

1996-03-01

We calculate(F. Nori, R.Merlin, S. Haas, A.W. Sandvik, and E. Dagotto, Physical Review Letters) 75, 553 (1995). the Raman spectrum of the two-dimensional (2D) spin-1/2 Heisenberg antiferromagnet by exact diagonalization and quantum Monte Carlo techniques on clusters of up to 144 sites. On a 16-site cluster, we consider the phonon-magnon interaction which leads to random fluctuations of the exchange integral. Results are in good agreement with experiments on various high-Tc precursors, such as La_2CuO4 and YBa_2Cu_3O_6.2. In particular, our calculations reproduce the broad lineshape of the two-magnon peak, the asymmetry about its maximum, the existence of spectral weight at high energies, and the observation of nominally forbidden A_1g scattering.

A 2.5-dimensional method for the prediction of structure-borne low-frequency noise from concrete rail transit bridges.

Science.gov (United States)

Li, Qi; Song, Xiaodong; Wu, Dingjun

2014-05-01

Predicting structure-borne noise from bridges subjected to moving trains using the three-dimensional (3D) boundary element method (BEM) is a time consuming process. This paper presents a two-and-a-half dimensional (2.5D) BEM-based procedure for simulating bridge-borne low-frequency noise with higher efficiency, yet no loss of accuracy. The two-dimensional (2D) BEM of a bridge with a constant cross section along the track direction is adopted to calculate the spatial modal acoustic transfer vectors (MATVs) of the bridge using the space-wave number transforms of its 3D modal shapes. The MATVs calculated using the 2.5D method are then validated by those computed using the 3D BEM. The bridge-borne noise is finally obtained through the MATVs and modal coordinate responses of the bridge, considering time-varying vehicle-track-bridge dynamic interaction. The presented procedure is applied to predict the sound pressure radiating from a U-shaped concrete bridge, and the computed results are compared with those obtained from field tests on Shanghai rail transit line 8. The numerical results match well with the measured results in both time and frequency domains at near-field points. Nevertheless, the computed results are smaller than the measured ones for far-field points, mainly due to the sound radiation from adjacent spans neglected in the current model.

Dimensional stability of Ti--6Al--6V--2Sn

International Nuclear Information System (INIS)

Rack, H.J.

1978-08-01

The dimensional stability of Ti-6Al-6V-2Sn has been examined. It is shown that in the duplex annealed condition Ti-6Al-6V-2Sn is dimensionally stable at temperatures up to 448 0 K for 512 hrs. Solution treated Ti-6Al-6V-2Sn undergoes large dimensional changes during both initial aging between 673 and 973 0 K and subsequent exposure to low temperatures ( 0 K). These results indicate that if close dimensional tolerances must be maintained, duplex annealed Ti-6Al-6V-2Sn should be selected. Selection of treated and aged Ti-6Al-6V-2Sn should only be considered if accompanied by full scale environmental testing

Correlation between the 2-Dimensional Extent of Orbital Defects and the 3-Dimensional Volume of Herniated Orbital Content in Patients with Isolated Orbital Wall Fractures

Directory of Open Access Journals (Sweden)

Jong Hyun Cha

2017-01-01

Full Text Available BackgroundThe purpose of this study was to assess the correlation between the 2-dimensional (2D extent of orbital defects and the 3-dimensional (3D volume of herniated orbital content in patients with an orbital wall fracture.MethodsThis retrospective study was based on the medical records and radiologic data of 60 patients from January 2014 to June 2016 for a unilateral isolated orbital wall fracture. They were classified into 2 groups depending on whether the fracture involved the inferior wall (group I, n=30 or the medial wall (group M, n=30. The 2D area of the orbital defect was calculated using the conventional formula. The 2D extent of the orbital defect and the 3D volume of herniated orbital content were measured with 3D image processing software. Statistical analysis was performed to evaluate the correlations between the 2D and 3D parameters.ResultsVarying degrees of positive correlation were found between the 2D extent of the orbital defects and the 3D herniated orbital volume in both groups (Pearson correlation coefficient, 0.568−0.788; R2=32.2%−62.1%.ConclusionsBoth the calculated and measured 2D extent of the orbital defects showed a positive correlation with the 3D herniated orbital volume in orbital wall fractures. However, a relatively large volume of herniation (>0.9 cm3 occurred not infrequently despite the presence of a small orbital defect (<1.9 cm2. Therefore, estimating the 3D volume of the herniated content in addition to the 2D orbital defect would be helpful for determining whether surgery is indicated and ensuring adequate surgical outcomes.

Edge Epitaxy of Two-dimensional MoSe2 and MoS2 Nanosheets on One-dimensional Nanowires

KAUST Repository

Chen, Junze; Wu, Xue-Jun; Gong, Yue; Zhu, Yihan; Yang, Zhenzhong; Li, Bing; Lu, Qipeng; Yu, Yifu; Han, Shikui; Zhang, Zhicheng; Zong, Yun; Han, Yu; Gu, Lin; Zhang, Hua

2017-01-01

the longitudinal direction of one-dimensional (1D) Cu2-xS nanowires (NWs) in an epitaxial manner. The obtained Cu2-xS-TMD heterostructures with tunable loading amount and lateral size of TMD NSs are achieved by the consecutive growth of TMD NSs on Cu2-xS NWs

3D Monte-Carlo transport calculations of whole slab reactor cores: validation of deterministic neutronic calculation routes

International Nuclear Information System (INIS)

Palau, J.M.

2005-01-01

This paper presents how Monte-Carlo calculations (French TRIPOLI4 poly-kinetic code with an appropriate pre-processing and post-processing software called OVNI) are used in the case of 3-dimensional heterogeneous benchmarks (slab reactor cores) to reduce model biases and enable a thorough and detailed analysis of the performances of deterministic methods and their associated data libraries with respect to key neutron parameters (reactivity, local power). Outstanding examples of application of these tools are presented regarding the new numerical methods implemented in the French lattice code APOLLO2 (advanced self-shielding models, new IDT characteristics method implemented within the discrete-ordinates flux solver model) and the JEFF3.1 nuclear data library (checked against JEF2.2 previous file). In particular we have pointed out, by performing multigroup/point-wise TRIPOLI4 (assembly and core) calculations, the efficiency (in terms of accuracy and computation time) of the new IDT method developed in APOLLO2. In addition, by performing 3-dimensional TRIPOLI4 calculations of the whole slab core (few millions of elementary volumes), the high quality of the new JEFF3.1 nuclear data files and revised evaluations (U 235 , U 238 , Hf) for reactivity prediction of slab cores critical experiments has been stressed. As a feedback of the whole validation process, improvements in terms of nuclear data (mainly Hf capture cross-sections) and numerical methods (advanced quadrature formulas accounting validation results, validation of new self-shielding models, parallelization) are suggested to improve even more the APOLLO2-CRONOS2 standard calculation route. (author)

3D Monte-Carlo transport calculations of whole slab reactor cores: validation of deterministic neutronic calculation routes

Energy Technology Data Exchange (ETDEWEB)

Palau, J M [CEA Cadarache, Service de Physique des Reacteurs et du Cycle, Lab. de Projets Nucleaires, 13 - Saint-Paul-lez-Durance (France)

2005-07-01

This paper presents how Monte-Carlo calculations (French TRIPOLI4 poly-kinetic code with an appropriate pre-processing and post-processing software called OVNI) are used in the case of 3-dimensional heterogeneous benchmarks (slab reactor cores) to reduce model biases and enable a thorough and detailed analysis of the performances of deterministic methods and their associated data libraries with respect to key neutron parameters (reactivity, local power). Outstanding examples of application of these tools are presented regarding the new numerical methods implemented in the French lattice code APOLLO2 (advanced self-shielding models, new IDT characteristics method implemented within the discrete-ordinates flux solver model) and the JEFF3.1 nuclear data library (checked against JEF2.2 previous file). In particular we have pointed out, by performing multigroup/point-wise TRIPOLI4 (assembly and core) calculations, the efficiency (in terms of accuracy and computation time) of the new IDT method developed in APOLLO2. In addition, by performing 3-dimensional TRIPOLI4 calculations of the whole slab core (few millions of elementary volumes), the high quality of the new JEFF3.1 nuclear data files and revised evaluations (U{sup 235}, U{sup 238}, Hf) for reactivity prediction of slab cores critical experiments has been stressed. As a feedback of the whole validation process, improvements in terms of nuclear data (mainly Hf capture cross-sections) and numerical methods (advanced quadrature formulas accounting validation results, validation of new self-shielding models, parallelization) are suggested to improve even more the APOLLO2-CRONOS2 standard calculation route. (author)

Comparison of left ventricular outflow geometry and aortic valve area in patients with aortic stenosis by 2-dimensional versus 3-dimensional echocardiography.

Science.gov (United States)

Saitoh, Takeji; Shiota, Maiko; Izumo, Masaki; Gurudevan, Swaminatha V; Tolstrup, Kirsten; Siegel, Robert J; Shiota, Takahiro

2012-06-01

The present study sought to elucidate the geometry of the left ventricular outflow tract (LVOT) in patients with aortic stenosis and its effect on the accuracy of the continuity equation-based aortic valve area (AVA) estimation. Real-time 3-dimensional transesophageal echocardiography (RT3D-TEE) provides high-resolution images of LVOT in patients with aortic stenosis. Thus, AVA is derived reliably with the continuity equation. Forty patients with aortic stenosis who underwent 2-dimensional transthoracic echocardiography (2D-TTE), 2-dimensional transesophageal echocardiography (2D-TEE), and RT3D-TEE were studied. In 2D-TTE and 2D-TEE, the LVOT areas were calculated as π × (LVOT dimension/2)(2). In RT3D-TEE, the LVOT areas and ellipticity ([diameter of the anteroposterior axis]/[diameter of the medial-lateral axis]) were evaluated by planimetry. The AVA is then determined using planimetry and the continuity equation method. LVOT shape was found to be elliptical (ellipticity of 0.80 ± 0.08). Accordingly, the LVOT areas measured by 2D-TTE (median 3.7 cm(2), interquartile range 3.1 to 4.1) and 2D-TEE (median 3.7 cm(2), interquartile range 3.1 to 4.0) were smaller than those by 3D-TEE (median 4.6 cm(2), interquartile range 3.9 to 5.3; p interquartile range 0.79 to 1.3, p interquartile range 0.64 to 0.94) and 2D-TEE (median 0.76 cm(2), interquartile range 0.62 to 0.95). Additionally, the continuity equation-based AVA by RT3D-TEE was consistent with the planimetry method. In conclusion, RT3D-TEE might allow more accurate evaluation of the elliptical LVOT geometry and continuity equation-based AVA in patients with aortic stenosis than 2D-TTE and 2D-TEE. Copyright © 2012 Elsevier Inc. All rights reserved.

Study on electrical defects level in single layer two-dimensional Ta2O5

Science.gov (United States)

Dahai, Li; Xiongfei, Song; Linfeng, Hu; Ziyi, Wang; Rongjun, Zhang; Liangyao, Chen; David, Wei Zhang; Peng, Zhou

2016-04-01

Two-dimensional atomic-layered material is a recent research focus, and single layer Ta2O5 used as gate dielectric in field-effect transistors is obtained via assemblies of Ta2O5 nanosheets. However, the electrical performance is seriously affected by electronic defects existing in Ta2O5. Therefore, spectroscopic ellipsometry is used to calculate the transition energies and corresponding probabilities for two different charged oxygen vacancies, whose existence is revealed by x-ray photoelectron spectroscopy analysis. Spectroscopic ellipsometry fitting also calculates the thickness of single layer Ta2O5, exhibiting good agreement with atomic force microscopy measurement. Nondestructive and noncontact spectroscopic ellipsometry is appropriate for detecting the electrical defects level of single layer Ta2O5. Project supported by the National Natural Science Foundation of China (Grant Nos. 11174058 and 61376093), the Fund from Shanghai Municipal Science and Technology Commission (Grant No. 13QA1400400), the National Science and Technology Major Project, China (Grant No. 2011ZX02707), and the Innovation Program of Shanghai Municipal Education Commission (Grant No. 12ZZ010).

Three-dimensional Monte Carlo calculation of some nuclear parameters

Science.gov (United States)

Günay, Mehtap; Şeker, Gökmen

2017-09-01

In this study, a fusion-fission hybrid reactor system was designed by using 9Cr2WVTa Ferritic steel structural material and the molten salt-heavy metal mixtures 99-95% Li20Sn80 + 1-5% RG-Pu, 99-95% Li20Sn80 + 1-5% RG-PuF4, and 99-95% Li20Sn80 + 1-5% RG-PuO2, as fluids. The fluids were used in the liquid first wall, blanket and shield zones of a fusion-fission hybrid reactor system. Beryllium (Be) zone with the width of 3 cm was used for the neutron multiplication between the liquid first wall and blanket. This study analyzes the nuclear parameters such as tritium breeding ratio (TBR), energy multiplication factor (M), heat deposition rate, fission reaction rate in liquid first wall, blanket and shield zones and investigates effects of reactor grade Pu content in the designed system on these nuclear parameters. Three-dimensional analyses were performed by using the Monte Carlo code MCNPX-2.7.0 and nuclear data library ENDF/B-VII.0.

Three-dimensional Monte Carlo calculation of some nuclear parameters

Directory of Open Access Journals (Sweden)

Günay Mehtap

2017-01-01

Full Text Available In this study, a fusion-fission hybrid reactor system was designed by using 9Cr2WVTa Ferritic steel structural material and the molten salt-heavy metal mixtures 99–95% Li20Sn80 + 1-5% RG-Pu, 99–95% Li20Sn80 + 1-5% RG-PuF4, and 99–95% Li20Sn80 + 1-5% RG-PuO2, as fluids. The fluids were used in the liquid first wall, blanket and shield zones of a fusion–fission hybrid reactor system. Beryllium (Be zone with the width of 3 cm was used for the neutron multiplication between the liquid first wall and blanket. This study analyzes the nuclear parameters such as tritium breeding ratio (TBR, energy multiplication factor (M, heat deposition rate, fission reaction rate in liquid first wall, blanket and shield zones and investigates effects of reactor grade Pu content in the designed system on these nuclear parameters. Three-dimensional analyses were performed by using the Monte Carlo code MCNPX-2.7.0 and nuclear data library ENDF/B-VII.0.

Dataset on the structure and thermodynamic and dynamic stability of Mo2ScAlC2 from experiments and first-principles calculations

Directory of Open Access Journals (Sweden)

Martin Dahlqvist

2017-02-01

Full Text Available The data presented in this paper are related to the research article entitled “Theoretical stability and materials synthesis of a chemically ordered MAX phase, Mo2ScAlC2, and its two-dimensional derivate Mo2ScC” (Meshkian et al. 2017 [1]. This paper describes theoretical phase stability calculations of the MAX phase alloy MoxSc3-xAlC2 (x=0, 1, 2, 3, including chemical disorder and out-of-plane order of Mo and Sc along with related phonon dispersion and Bader charges, and Rietveld refinement of Mo2ScAlC2. The data is made publicly available to enable critical or extended analyzes.

One- and two-dimensional search of an equation of state using a newly released 2DRoptimize package

Science.gov (United States)

Jamal, M.; Reshak, A. H.

2018-05-01

A new package called 2DRoptimize has been released for performing two-dimensional searches of the equation of state (EOS) for rhombohedral, tetragonal, and hexagonal compounds. The package is compatible and available with the WIEN2k package. The 2DRoptimize package performs a convenient volume and c/a structure optimization. First, the package finds the best value for c/a and the associated energy for each volume. In the second step, it calculates the EoS. The package then finds the equation of the c/a ratio vs. volume to calculate the c/a ratio at the optimized volume. In the last stage, by using the optimized volume and c/a ratio, the 2DRoptimize package calculates a and c lattice constants for tetragonal and hexagonal compounds, as well as the a lattice constant with the α angle for rhombohedral compounds. We tested our new package based on several hexagonal, tetragonal, and rhombohedral structures, and the 2D search results for the EOS showed that this method is more accurate than 1D search. Our results agreed very well with the experimental data and they were better than previous theoretical calculations.

Instantons, three-dimensional gauge theory, and the Atiyah-Hitchin manifold

NARCIS (Netherlands)

Dorey, N.; Khoze, V.V.; Mattis, M.P.; Tong, D.; Vandoren, S.

1997-01-01

We investigate quantum effects on the Coulomb branch of three-dimensional N = 4 supersymmetric gauge theory with gauge group SU(2). We calculate perturbative and one-instanton contributions to the Wilsonian effective action using standard weakcoupling methods. Unlike the four-dimensional case,

Development of a BWR core burn-up calculation code COREBN-BWR

International Nuclear Information System (INIS)

Morimoto, Yuichi; Okumura, Keisuke

1992-05-01

In order to evaluate core performances of BWR type reactors, the three dimensional core burnup calculation code COREBN-BWR and the fuel management code HIST-BWR have been developed. In analyses of BWR type reactors, thermal hydraulics calculations must be coupled with neutronics calculations to evaluate core performances, because steam void distribution changes according to the change of the power distribution. By installing new functions as follows to the three dimensional core burnup code COREBN2 developed in JAERI for PWR type reactor analyses, the code system becomes to be applicable to burnup analyses of BWR type reactors. (1) Macroscopic cross section calculation function taking into account of coolant void distribution. (2) Thermal hydraulics calculation function to evaluate core flow split, coolant void distribution and thermal margin. (3) Burnup calculation function under the Haling strategy. (4) Fuel management function to incorporate the thermal hydraulics information. This report consists of the general description, calculational models, input data requirements and their explanations, detailed information on usage and sample input. (author)

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.

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.

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.

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.

Advances in supercell calculation methods and comparison with measurements

Energy Technology Data Exchange (ETDEWEB)

Arsenault, B [Atomic Energy of Canada Limited, Mississauga, Ontario (Canada); Baril, R; Hotte, G [Hydro-Quebec, Central Nucleaire Gentilly, Montreal, Quebec (Canada)

1996-07-01

In the last few years, modelling techniques have been developed in new supercell computer codes. These techniques have been used to model the CANDU reactivity devices. One technique is based on one- and two-dimensional transport calculations with the WIMS-AECL lattice code followed by super homogenization and three-dimensional flux calculations in a modified version of the MULTICELL code. The second technique is based on two- and three-dimensional transport calculations in DRAGON. The code calculates the lattice properties by solving the transport equation in a two-dimensional geometry followed by supercell calculations in three dimensions. These two calculation schemes have been used to calculate the incremental macroscopic properties of CANDU reactivity devices. The supercell size has also been modified to define incremental properties over a larger region. The results show improved agreement between the reactivity worth of zone controllers and adjusters. However, at the same time the agreement between measured and simulated flux distributions deteriorated somewhat. (author)

Final results of the fifth three-dimensional dynamic Atomic Energy Research benchmark problem calculations

International Nuclear Information System (INIS)

Hadek, J.

1999-01-01

The paper gives a brief survey of the fifth three-dimensional dynamic Atomic Energy Research benchmark calculation results received with the code DYN3D/ATHLET at NRI Rez. This benchmark was defined at the seventh Atomic Energy Research Symposium (Hoernitz near Zittau, 1997). Its initiating event is a symmetrical break of the main steam header at the end of the first fuel cycle and hot shutdown conditions with one stuck out control rod group. The calculations were performed with the externally coupled codes ATHLET Mod.1.1 Cycle C and DYN3DH1.1/M3. The standard WWER-440/213 input deck of ATHLET code was adopted for benchmark purposes and for coupling with the code DYN3D. The first part of paper contains a brief characteristics of NPP input deck and reactor core model. The second part shows the time dependencies of important global and local parameters. In comparison with the results published at the eighth Atomic Energy Research Symposium (Bystrice nad Pernstejnem, 1998), the results published in this paper are based on improved ATHLET descriptions of control and safety systems. (Author)

New method for solving three-dimensional Schroedinger equation

International Nuclear Information System (INIS)

Melezhik, V.S.

1990-01-01

The method derived recently for solving a multidimensional scattering problem is applied to a three-dimensional Schroedinger equation. As compared with direct three-dimensional calculations of finite elements and finite differences, this approach gives sufficiently accurate upper and lower approximations to the helium-atom binding energy, which demonstrates its efficiency. 15 refs.; 1 fig.; 2 tabs

SNAP - a three dimensional neutron diffusion code

International Nuclear Information System (INIS)

McCallien, C.W.J.

1993-02-01

This report describes a one- two- three-dimensional multi-group diffusion code, SNAP, which is primarily intended for neutron diffusion calculations but can also carry out gamma calculations if the diffusion approximation is accurate enough. It is suitable for fast and thermal reactor core calculations and for shield calculations. SNAP can solve the multi-group neutron diffusion equations using finite difference methods. The one-dimensional slab, cylindrical and spherical geometries and the two-dimensional case are all treated as simple special cases of three-dimensional geometries. Numerous reflective and periodic symmetry options are available and may be used to reduce the number of mesh points necessary to represent the system. Extrapolation lengths can be specified at internal and external boundaries. (Author)

Efficient Sample Delay Calculation for 2-D and 3-D Ultrasound Imaging.

Science.gov (United States)

Ibrahim, Aya; Hager, Pascal A; Bartolini, Andrea; Angiolini, Federico; Arditi, Marcel; Thiran, Jean-Philippe; Benini, Luca; De Micheli, Giovanni

2017-08-01

Ultrasound imaging is a reference medical diagnostic technique, thanks to its blend of versatility, effectiveness, and moderate cost. The core computation of all ultrasound imaging methods is based on simple formulae, except for those required to calculate acoustic propagation delays with high precision and throughput. Unfortunately, advanced three-dimensional (3-D) systems require the calculation or storage of billions of such delay values per frame, which is a challenge. In 2-D systems, this requirement can be four orders of magnitude lower, but efficient computation is still crucial in view of low-power implementations that can be battery-operated, enabling usage in numerous additional scenarios. In this paper, we explore two smart designs of the delay generation function. To quantify their hardware cost, we implement them on FPGA and study their footprint and performance. We evaluate how these architectures scale to different ultrasound applications, from a low-power 2-D system to a next-generation 3-D machine. When using numerical approximations, we demonstrate the ability to generate delay values with sufficient throughput to support 10 000-channel 3-D imaging at up to 30 fps while using 63% of a Virtex 7 FPGA, requiring 24 MB of external memory accessed at about 32 GB/s bandwidth. Alternatively, with similar FPGA occupation, we show an exact calculation method that reaches 24 fps on 1225-channel 3-D imaging and does not require external memory at all. Both designs can be scaled to use a negligible amount of resources for 2-D imaging in low-power applications and for ultrafast 2-D imaging at hundreds of frames per second.

Quantum dynamics calculations using symmetrized, orthogonal Weyl-Heisenberg wavelets with a phase space truncation scheme. III. Representations and calculations.

Science.gov (United States)

Poirier, Bill; Salam, A

2004-07-22

In a previous paper [J. Theo. Comput. Chem. 2, 65 (2003)], one of the authors (B.P.) presented a method for solving the multidimensional Schrodinger equation, using modified Wilson-Daubechies wavelets, and a simple phase space truncation scheme. Unprecedented numerical efficiency was achieved, enabling a ten-dimensional calculation of nearly 600 eigenvalues to be performed using direct matrix diagonalization techniques. In a second paper [J. Chem. Phys. 121, 1690 (2004)], and in this paper, we extend and elaborate upon the previous work in several important ways. The second paper focuses on construction and optimization of the wavelength functions, from theoretical and numerical viewpoints, and also examines their localization. This paper deals with their use in representations and eigenproblem calculations, which are extended to 15-dimensional systems. Even higher dimensionalities are possible using more sophisticated linear algebra techniques. This approach is ideally suited to rovibrational spectroscopy applications, but can be used in any context where differential equations are involved.

Thermal transport in a two-dimensional Z2 spin liquid

Science.gov (United States)

Metavitsiadis, Alexandros; Pidatella, Angelo; Brenig, Wolfram

2017-11-01

We study the dynamical thermal conductivity of the two-dimensional Kitaev spin model on the honeycomb lattice. We find a strongly temperature dependent low-frequency spectral intensity as a direct consequence of fractionalization of spins into mobile Majorana matter and a static Z2 gauge field. The latter acts as an emergent thermally activated disorder, leading to the appearance of a pseudogap which closes in the thermodynamic limit, indicating a dissipative heat conductor. Our analysis is based on complementary calculations of the current correlation function, comprising exact diagonalization by means of a complete summation over all gauge sectors, as well as a phenomenological mean-field treatment of thermal gauge fluctuations, valid at intermediate and high temperatures. The results will also be contrasted against the conductivity discarding gauge fluctuations.

TWO-DIMENSIONAL CORE-COLLAPSE SUPERNOVA MODELS WITH MULTI-DIMENSIONAL TRANSPORT

International Nuclear Information System (INIS)

Dolence, Joshua C.; Burrows, Adam; Zhang, Weiqun

2015-01-01

We present new two-dimensional (2D) axisymmetric neutrino radiation/hydrodynamic models of core-collapse supernova (CCSN) cores. We use the CASTRO code, which incorporates truly multi-dimensional, multi-group, flux-limited diffusion (MGFLD) neutrino transport, including all relevant O(v/c) terms. Our main motivation for carrying out this study is to compare with recent 2D models produced by other groups who have obtained explosions for some progenitor stars and with recent 2D VULCAN results that did not incorporate O(v/c) terms. We follow the evolution of 12, 15, 20, and 25 solar-mass progenitors to approximately 600 ms after bounce and do not obtain an explosion in any of these models. Though the reason for the qualitative disagreement among the groups engaged in CCSN modeling remains unclear, we speculate that the simplifying ''ray-by-ray'' approach employed by all other groups may be compromising their results. We show that ''ray-by-ray'' calculations greatly exaggerate the angular and temporal variations of the neutrino fluxes, which we argue are better captured by our multi-dimensional MGFLD approach. On the other hand, our 2D models also make approximations, making it difficult to draw definitive conclusions concerning the root of the differences between groups. We discuss some of the diagnostics often employed in the analyses of CCSN simulations and highlight the intimate relationship between the various explosion conditions that have been proposed. Finally, we explore the ingredients that may be missing in current calculations that may be important in reproducing the properties of the average CCSNe, should the delayed neutrino-heating mechanism be the correct mechanism of explosion

Two-dimensional collapse calculations of cylindrical clouds

International Nuclear Information System (INIS)

Bastien, P.; Mitalas, R.

1979-01-01

A two-dimensional hydrodynamic computer code has been extensively modified and expanded to study the collapse of non-rotating interstellar clouds. The physics and the numerical methods involved are discussed. The results are presented and discussed in terms of the Jeans number. The critical Jeans number for collapse of non-rotating cylindrical clouds whose length is the same as their diameter is 1.00. No evidence for fragmentation has been found for these clouds, but fragmentation seems quite likely for more elongated cylindrical clouds. (author)

Novel Au- and Ge-based two-dimensional materials formed through topotactic transitions of AlB2-like structures

Science.gov (United States)

Tsetseris, Leonidas

2016-07-01

The topotactic reaction of a layered compound, for example CaGe2, with HCl solution is a common and facile method to produce two-dimensional (2D) materials. In this work we demonstrate with first-principles calculations that this technique can potentially lead to a whole new family of 2D materials starting from three-dimensional crystals with AlB2-like structures. As representative cases, we show here that the de-intercalation of Sc and Ca atoms from ScAuGe and Ca2AuGe3 crystals is strongly exothermic and produces the stable 2D monolayers AuGeH and AuGe3H3, respectively. Remarkably, both metals (AuGeH) and semiconductors (AuGe3H3) can be prepared by this method. Based on the broad availability of AlB2-like structures with varying stoichiometries, there are several possibilities to prepare novel functional 2D materials with suitable topotactic transitions.

Wavelets in self-consistent electronic structure calculations

International Nuclear Information System (INIS)

Wei, S.; Chou, M.Y.

1996-01-01

We report the first implementation of orthonormal wavelet bases in self-consistent electronic structure calculations within the local-density approximation. These local bases of different scales efficiently describe localized orbitals of interest. As an example, we studied two molecules, H 2 and O 2 , using pseudopotentials and supercells. Considerably fewer bases are needed compared with conventional plane-wave approaches, yet calculated binding properties are similar. Our implementation employs fast wavelet and Fourier transforms, avoiding evaluating any three-dimensional integral numerically. copyright 1996 The American Physical Society

Calculating the heat transfer coefficient of frame profiles with internal cavities

DEFF Research Database (Denmark)

Noyé, Peter Anders; Laustsen, Jacob Birck; Svendsen, Svend

2004-01-01

. The heat transfer coefficient is determined by two-dimensional numerical calculations and by measurements. Calculations are performed in Therm (LBNL (2001)), which is developed at Lawrence Berkeley National Laboratory, USA. The calculations are performed in accordance with the future European standards...... correspondence between measured and calculated values. Hence, when determining the heat transfer coefficient of frame profiles with internal cavities by calculations, it is necessary to apply a more detailed radiation exchange model than described in the prEN ISO 10077-2 standard. The ISO-standard offers......Determining the energy performance of windows requires detailed knowledge of the thermal properties of their different elements. A series of standards and guidelines exist in this area. The thermal properties of the frame can be determined either by detailed two-dimensional numerical methods...

Three-dimensional calculations of neutron streaming in the beam tubes of the ORNL HFIR [High Flux Isotope Reactor] Reactor

International Nuclear Information System (INIS)

Childs, R.L.; Rhoades, W.A.; Williams, L.R.

1988-01-01

The streaming of neutrons through the beam tubes in High Flux Isotope Reactor at Oak Ridge National Laboratory has resulted in a reduction of the fracture toughness of the reactor vessel. As a result, an evaluation of vessel integrity was undertaken in order to determine if the reactor can be operated again. As a part of this evaluation, three-dimensional neutron transport calculations were performed to obtain fluxes at points of interest in the wall of the vessel. By comparing the calculated and measured activation of dosimetry specimens from the vessel surveillance program, it was determined that the calculated flux shape was satisfactory to transpose the surveillance data to the locations in the vessel. A bias factor was applied to correct for the average C/E ratio of 0.69. 8 refs., 7 figs., 3 tabs

Three-dimensional quantum mechanical studies of D+H2 → HD+H reactive scattering

International Nuclear Information System (INIS)

Tang, K.T.; Choi, B.H.

1975-01-01

A three-dimensional quantum mechanical study is made on the reactive scattering of D+H 2 → DH+H. The differential and total cross sections as well as the S-matrix elements are obtained from the adiabatic distorted wave model. With the initial molecule H 2 in the ground rotational state, we calculated the cross sections for reactions to all possible rotational states of the product molecule DH. The potential used is that of the Porter and Karplus semiempirical surface. The reactive scattering is predominantly backward. However, the peak in the differential cross sections gradually shifts away from theta=π as the energy is increased, with higher rotational states shifting more. In the thermal energy region, there is virtually no scattering in forward directions. The reaction is endothermic but only slightly so. Although the 0→0 rotational transition contributes only a small fraction to the total reactive cross section, most product molecules prefer rotational states that are considerably lower than the highest one allowed by energy conservation. Differential cross sections summed over all possible final rotational states are significantly different from that of any one state. Previous three-dimensional quantum mechanical studies on this system are all limited to one final rotational state; these previous results are compared with the result of the corresponding case in the present study. The present results are also compared with the corresponding classical trajectory calculations on the same potential surface. Finally, the experimental measurements of Geddes, Kraus, and Fite are compared with the present results. Qualitatively, there are general agreements. but quantitatively the calculated cross sections are definitely too large as compared with the experimental ones. The most likely cause for this difference is that the potential surface used is ''too reactive.''

High-performance thermal sensitive W-doped VO{sub 2}(B) thin film and its identification by first-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Wan, Dongyun; Xiong, Ping; Chen, Lanli [School of Materials Science and Engineering, Shanghai University, Shanghai 200444 (China); Shi, Siqi, E-mail: sqshi@shu.edu.cn [School of Materials Science and Engineering, Shanghai University, Shanghai 200444 (China); Materials Genome Institute, Shanghai University, Shanghai 200444 (China); Ishaq, Ahmad [National Center for Physics, Quaid-I-Azam University, Islamabad 44000 (Pakistan); Luo, Hongjie [School of Materials Science and Engineering, Shanghai University, Shanghai 200444 (China); Materials Genome Institute, Shanghai University, Shanghai 200444 (China); Gao, Yanfeng, E-mail: yfgao@shu.edu.cn [School of Materials Science and Engineering, Shanghai University, Shanghai 200444 (China)

2017-03-01

Graphical abstract: VO{sub 2}(B) thin films with high TCR and suitable resistance were first achieved by W doping. The mechanism for performance improvement was studied by first-principles calculations. The two-dimensional octahedral structure of VO{sub 2}(B) favors the strain control with W-doping for achieving a large TCR, which overcomes the contradiction between the high conductivity and large TCR generated by dopants in VO{sub 2}(M). - Highlights: • High performance W-doped VO{sub 2}(B) thin films were first achieved by co-sputtering. • Mechanism for performance improvement was studied by first-principles calculations. • The two-dimensional octahedral structure of VO{sub 2} (B) favors the strain control. • Achieved VO{sub 2} films possess high thermal sensitivity (TCR: −3.9%/K & R{sub 0}: 32.7 kΩ). - Abstract: VO{sub 2}(B) is currently a preferred phase structure for the application as bolometer material, which, however, suffers from low temperature-coefficient-of-resistance (TCR) values and large resistances. Here we present the combined experimental and first-principles calculations study on both doped and undoped VO{sub 2}(B) thin films enabling us to attain high TCR (−3.9%/k) and suitable square-resistance (32.7 kΩ) by controlled W doping employing the widely used magnetron sputtering technique. The TCR value is 50% larger than reported ones at the similar resistance. The underlying microscopic mechanism for the performance improvement was studied and results indicated that the introduction of extra electrons and the variation in the band structure resulting from the incorporation of W{sup 6+} ions in the VO{sub 2}(B) crystal lattice contribute to the enhancement of the electronic conductivity. Moreover, the special two-dimensional octahedral structure of monoclinic (C2/m) B-phase VO{sub 2} favors the strain control with W-doping for achieving a large TCR, which overcomes the analogous predicament between the high conductivity and large TCR

Low dimensionality semiconductors: modelling of excitons via a fractional-dimensional space

Science.gov (United States)

Christol, P.; Lefebvre, P.; Mathieu, H.

1993-09-01

An interaction space with a fractionnal dimension is used to calculate in a simple way the binding energies of excitons confined in quantum wells, superlattices and quantum well wires. A very simple formulation provides this energy versus the non-integer dimensionality of the physical environment of the electron-hole pair. The problem then comes to determining the dimensionality α. We show that the latter can be expressed from the characteristics of the microstructure. α continuously varies from 3 (bulk material) to 2 for quantum wells and superlattices, and from 3 to 1 for quantum well wires. Quite a fair agreement is obtained with other theoretical calculations and experimental data, and this model coherently describes both three-dimensional limiting cases for quantum wells (L_wrightarrow 0 and L_wrightarrow infty) and the whole range of periods of the superlattice. Such a simple model presents a great interest for spectroscopists though it does not aim to compete with accurate but often tedious variational calculations. Nous utilisons un espace des interactions doté d'une dimension fractionnaire pour calculer simplement l'énergie de liaison des excitons confinés dans les puits quantiques, superréseaux et fils quantiques. Une formulation très simple donne cette énergie en fonction de la dimensionalité non-entière de l'environnement physique de la paire électron-trou. Le problème revient alors à déterminer cette dimensionalité α, dont nous montrons qu'une expression peut être déduite des caractéristiques de la microstructure. α varie continûment de 3 (matériau massif) à 2 pour un puits quantique ou un superréseau, et de 3 à 1 pour un fil quantique, selon le confinement du mouvement des porteurs. Les comparaisons avec d'autres calculs théoriques et données expérimentales sont toujours très convenables, et cette théorie décrit d'une façon cohérente les limites tridimensionnelles du puits quantique (L_wrightarrow 0 et L

Benchmark calculations by KENO-Va using the JEF 2.2 library

Energy Technology Data Exchange (ETDEWEB)

Markova, L.

1994-12-01

This work has to be a contribution to the validation of the JEF2.2 neutron cross-section libarary, following the earlier published benchmark calculations having been performed to validate the previous version JEF1.1 of the libarary. Several simple calculational problems and one experimental problem were chosen for a criticality calculations. In addition also a realistic hexagonal arrangement of the VVER-440 fuel assemblies in a spent fuel cask were analyzed in a partly cylindrized model. All criticality calculations, carried out by the KENO-Va code using the JEF2.2 neutron cross-section library in 172 energy groups, resulted in multiplication factors (k{sub eff}) which were tabulated and compared with the results of other available calculations of the same problems. (orig.).

HLW Canister and Can-In-Canister Drop Calculation

International Nuclear Information System (INIS)

H. Marr

1999-01-01

The purpose of this calculation is to evaluate the structural response of the standard high-level waste (HLW) canister and the HLW canister containing the cans of immobilized plutonium (''can-in-canister'' throughout this document) to the drop event during the handling operation. The objective of the calculation is to provide the structure parameter information to support the canister design and the waste handling facility design. Finite element solution is performed using the commercially available ANSYS Version (V) 5.4 finite element code. Two-dimensional (2-D) axisymmetric and three-dimensional (3-D) finite element representations for the standard HLW canister and the can-in-canister are developed and analyzed using the dynamic solver

Solutions and Conservation Laws of a (2+1-Dimensional Boussinesq Equation

Directory of Open Access Journals (Sweden)

Letlhogonolo Daddy Moleleki

2013-01-01

Full Text Available We study a nonlinear evolution partial differential equation, namely, the (2+1-dimensional Boussinesq equation. For the first time Lie symmetry method together with simplest equation method is used to find the exact solutions of the (2+1-dimensional Boussinesq equation. Furthermore, the new conservation theorem due to Ibragimov will be utilized to construct the conservation laws of the (2+1-dimensional Boussinesq equation.

A point-kernel shielding code for calculations of neutron and secondary gamma-ray 1cm dose equivalents: PKN

International Nuclear Information System (INIS)

Kotegawa, Hiroshi; Tanaka, Shun-ichi

1991-09-01

A point-kernel integral technique code, PKN, and the related data library have been developed to calculate neutron and secondary gamma-ray dose equivalents in water, concrete and iron shields for neutron sources in 3-dimensional geometry. The comparison between calculational results of the present code and those of the 1-dimensional transport code ANISN = JR, and the 2-dimensional transport code DOT4.2 showed a sufficient accuracy, and the availability of the PKN code has been confirmed. (author)

Three-dimensional quantum mechanical studies of D+H2 → HD+H reactive scattering. II

International Nuclear Information System (INIS)

Choi, B.H.; Tang, K.T.

1975-01-01

Three-dimensional quantum mechanical calculations are carried out for the reactive scattering of D+H 2 →DH+H on the Yates--Lester potential surface. The differential and total cross sections as well as the S-matrix elements are obtained and are compared with the corresponding results obtained on the Porter--Karplus potential surface. The differential cross sections and the distributions over final angular momentum states are in much better agreement with the experimental measurements than the previous results obtained on the Porter--Karplus surface. However, the calculated threshold energy for the reaction seems too high whereas the threshold on the Porter--Karplus potential seems too low. These dynamic attributes are discussed in terms of the two-body potentials between the atom and the molecule

Comparison of 'system thermal-hydraulics-3 dimensional reactor kinetics' coupled calculations using the MARS 1D and 3D modules and the MASTER code

International Nuclear Information System (INIS)

Jung, J. J.; Joo, H. K.; Lee, W. J.; Ji, S. K.; Jung, B. D.

2002-01-01

KAERI has developed the coupled 'system thermal-hydraulics - 3 dimensional reactor kinetics' code, MARS/MASTER since 1998. However, there is a limitation in the existing MARS/MASTER code; that is, to perform the coupled calculations using MARS/MASTER, we have to utilize the hydrodynamic model and the heat structure model of the MARS '3D module'. In some transients, reactor kinetics behavior is strongly multi-dimensional, but core thermal-hydraulic behavior remains in one-dimensional manner. For efficient analysis of such transients, we coupled the MARS 1D module with MASTER. The new feature has been assessed by the 'OECD NEA Main Steam Line Break (MSLB) benchmark exercise III' simulations

Three New (2+1)-dimensional Integrable Systems and Some Related Darboux Transformations

Science.gov (United States)

Guo, Xiu-Rong

2016-06-01

We introduce two operator commutators by using different-degree loop algebras of the Lie algebra A1, then under the framework of zero curvature equations we generate two (2+1)-dimensional integrable hierarchies, including the (2+1)-dimensional shallow water wave (SWW) hierarchy and the (2+1)-dimensional Kaup-Newell (KN) hierarchy. Through reduction of the (2+1)-dimensional hierarchies, we get a (2+1)-dimensional SWW equation and a (2+1)-dimensional KN equation. Furthermore, we obtain two Darboux transformations of the (2+1)-dimensional SWW equation. Similarly, the Darboux transformations of the (2+1)-dimensional KN equation could be deduced. Finally, with the help of the spatial spectral matrix of SWW hierarchy, we generate a (2+1) heat equation and a (2+1) nonlinear generalized SWW system containing inverse operators with respect to the variables x and y by using a reduction spectral problem from the self-dual Yang-Mills equations. Supported by the National Natural Science Foundation of China under Grant No. 11371361, the Shandong Provincial Natural Science Foundation of China under Grant Nos. ZR2012AQ011, ZR2013AL016, ZR2015EM042, National Social Science Foundation of China under Grant No. 13BJY026, the Development of Science and Technology Project under Grant No. 2015NS1048 and A Project of Shandong Province Higher Educational Science and Technology Program under Grant No. J14LI58

Development of hybrid core calculation system using 2-D full-core heterogeneous transport calculation and 3-D advanced nodal calculation

International Nuclear Information System (INIS)

Sugimura, Naoki; Mori, Masaaki; Hijiya, Masayuki; Ushio, Tadashi; Arakawa, Yasushi

2004-01-01

This paper presents the Hybrid Core Calculation System which is a very rigorous but a practical calculation system applicable to best estimate core design calculations taking advantage of the recent remarkable progress of computers. The basic idea of this system is to generate the correction factors for assembly homogenized cross sections, discontinuity factors, etc. by comparing the CASMO-4 and SIMULATE-3 2-D core calculation results under the consistent calculation condition and then apply them for SIMULATE-3 3-D calculation. The CASMO-4 2-D heterogeneous core calculation is performed for each depletion step with the core conditions previously determined by ordinary SIMULATE-3 core calculation to avoid time consuming iterative calculations searching for the critical boron concentrations while treating the thermal hydraulic feedback. The final SIMULATE-3 3-D calculation using the correction factors is performed with iterative calculations searching for the critical boron concentrations while treating the thermal hydraulic feedback. (author)

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

An Angular Leakage Correction for Modeling a Hemisphere, Using One-Dimensional Spherical Coordinates

International Nuclear Information System (INIS)

Schwinkendorf, K.N.; Eberle, C.S.

2003-01-01

A radially dependent, angular leakage correction was applied to a one-dimensional, multigroup neutron diffusion theory computer code to accurately model hemispherical geometry. This method allows the analyst to model hemispherical geometry, important in nuclear criticality safety analyses, with one-dimensional computer codes, which execute very quickly. Rapid turnaround times for scoping studies thus may be realized. This method uses an approach analogous to an axial leakage correction in a one-dimensional cylinder calculation. The two-dimensional Laplace operator was preserved in spherical geometry using a leakage correction proportional to 1/r 2 , which was folded into the one-dimensional spherical calculation on a mesh-by-mesh basis. Hemispherical geometry is of interest to criticality safety because of its similarity to piles of spilled fissile material and accumulations of fissile material in process containers. A hemisphere also provides a more realistic calculational model for spilled fissile material than does a sphere

Accurate quantum calculations of translation-rotation eigenstates in electric-dipole-coupled H2O@C60 assemblies

Science.gov (United States)

Felker, Peter M.; Bačić, Zlatko

2017-09-01

We present methodology for variational calculation of the 6 n -dimensional translation-rotation (TR) eigenstates of assemblies of n H2O@C60 moieties coupled by dipole-dipole interactions. We show that the TR Hamiltonian matrix for any n can be constructed from dipole-dipole matrix elements computed for n = 2 . We present results for linear H2O@C60 assemblies. Two classes of eigenstates are revealed. One class comprises excitations of the 111 rotational level of H2O. The lowest-energy 111 -derived eigenstate for each assembly exhibits significant dipole ordering and shifts down in energy with the assembly size.

A two-dimensional bilayered Cd(II) coordination polymer with a three-dimensional supramolecular architecture incorporating 1,2-bis(pyridin-4-yl)ethene and 2,2'-(diazenediyl)dibenzoic acid.

Science.gov (United States)

Liu, Lei-Lei; Zhou, Yan; Li, Ping; Tian, Jiang-Ya

2014-02-01

In poly[[μ2-1,2-bis(pyridin-4-yl)ethene-κ(2)N:N'][μ2-2,2'-(diazenediyl)dibenzoato-κ(3)O,O':O'']cadmium(II)], [Cd(C14H8N2O4)(C12H10N2)]n, the asymmetric unit contains one Cd(II) cation, one 2,2'-(diazenediyl)dibenzoate anion (denoted L(2-)) and one 1,2-bis(pyridin-4-yl)ethene ligand (denoted bpe). Each Cd(II) centre is six-coordinated by four O atoms of bridging/chelating carboxylate groups from three L(2-) ligands and by two N atoms from two bpe ligands, forming a distorted octahedron. The Cd(II) cations are bridged by L(2-) and bpe ligands to give a two-dimensional (4,4) layer. The layers are interlinked through bridging carboxylate O atoms from L(2-) ligands, generating a two-dimensional bilayered structure with a 3(6)4(13)6(2) topology. The bilayered structures are further extended to form a three-dimensional supramolecular architecture via a combination of hydrogen-bonding and aromatic stacking interactions.

A primary exploration to quasi-two-dimensional rare-earth ferromagnetic particles: holmium-doped MoS2 sheet as room-temperature magnetic semiconductor

Science.gov (United States)

Chen, Xi; Lin, Zheng-Zhe

2018-05-01

Recently, two-dimensional materials and nanoparticles with robust ferromagnetism are even of great interest to explore basic physics in nanoscale spintronics. More importantly, room-temperature magnetic semiconducting materials with high Curie temperature is essential for developing next-generation spintronic and quantum computing devices. Here, we develop a theoretical model on the basis of density functional theory calculations and the Ruderman-Kittel-Kasuya-Yoshida theory to predict the thermal stability of two-dimensional magnetic materials. Compared with other rare-earth (dysprosium (Dy) and erbium (Er)) and 3 d (copper (Cu)) impurities, holmium-doped (Ho-doped) single-layer 1H-MoS2 is proposed as promising semiconductor with robust magnetism. The calculations at the level of hybrid HSE06 functional predict a Curie temperature much higher than room temperature. Ho-doped MoS2 sheet possesses fully spin-polarized valence and conduction bands, which is a prerequisite for flexible spintronic applications.

Low dimensional neutron moderators for enhanced source brightness

DEFF Research Database (Denmark)

Mezei, Ferenc; Zanini, Luca; Takibayev, Alan

2014-01-01

In a recent numerical optimization study we have found that liquid para-hydrogen coupled cold neutron moderators deliver 3–5 times higher cold neutron brightness at a spallation neutron source if they take the form of a flat, quasi 2-dimensional disc, in contrast to the conventional more voluminous...... for cold neutrons. This model leads to the conclusions that the optimal shape for high brightness para-hydrogen neutron moderators is the quasi 1-dimensional tube and these low dimensional moderators can also deliver much enhanced cold neutron brightness in fission reactor neutron sources, compared...... to the much more voluminous liquid D2 or H2 moderators currently used. Neutronic simulation calculations confirm both of these theoretical conclusions....

Multi-dimensional fission-barrier calculations from Se to the SHE; from the proton to the neutron drip lines

International Nuclear Information System (INIS)

Moeller, Peter; Sierk, Arnold J.; Bengtsson, Ragnar; Iwamoto, Akira

2003-01-01

We present fission-barrier-height calculations for nuclei throughout the periodic system based on a realistic theoretical model of the multi-dimensional potential-energy surface of a fissioning nucleus. This surface guides the nuclear shape evolution from the ground state, over inner and outer saddle points, to the final configurations of separated fission fragments. We have previously shown that our macroscopic-microscopic nuclear potential-energy model yields calculated 'outer' fission-barrier heights (E B ) for even-even nuclei throughout the periodic system that agree with experimental data to within about 1.0 MeV. We present final results of this work. Just recently we have enhanced our macroscopic-microscopic nuclear potential-energy model to also allow the consideration of axially asymmetric shapes. This shape degree of freedom has a substantial effect on the calculated height (E A ) of the inner peak of some actinide fission barriers. We present examples of fission-barrier calculations by use of this model with its redetermined constants. Finally we discuss what the model now tells us about fission barriers at the end of the r-process nucleosynthesis path. (author)

Finite-dimensional representations of the quantum superalgebra Uq[gl(2/2)]: 1. Typical representations at generic q

International Nuclear Information System (INIS)

Nguyen Anh Ky.

1993-05-01

In the present paper we construct all typical finite-dimensional representations of the quantum Lie superalgebra U q [gl(2/2)] at generic deformation parameter q. As in the non-deformed case the finite-dimensional U q [gl(2/2)]-module W q obtained is irreducible and can be decomposed into finite-dimensional irreducible U q [l(2)+gl(2)]submodules V i q . (authohor). 32 refs

Pellet by pellet neutron flux calculations coupled with nodal expansion method

International Nuclear Information System (INIS)

Aldo, Dall'Osso

2003-01-01

We present a technique whose aim is to replace 2-dimensional pin by pin de-homogenization, currently done in core reactor calculations with the nodal expansion method (NEM), by a 3-dimensional finite difference diffusion calculation. This fine calculation is performed as a zoom in each node taking as boundary conditions the results of the NEM calculations. The size of fine mesh is of the order of a fuel pellet. The coupling between fine and NEM calculations is realised by an albedo like boundary condition. Some examples are presented showing fine neutron flux shape near control rods or assembly grids. Other fine flux behaviour as the thermal flux rise in the fuel near the reflector is emphasised. In general the results show the interest of the method in conditions where the separability of radial and axial directions is not granted. (author)

Pyridine-induced Dimensionality Change in Hybrid Perovskite Nanocrystals

KAUST Repository

Ahmed, Ghada H.

2017-05-02

Engineering the surface energy through careful manipulation of the surface chemistry is a convenient approach to control quantum confinement and structure dimensionality during nanocrystal growth. Here, we demonstrate that the introduction of pyridine during the synthesis of methylammonium lead bromide (MAPbBr) perovskite nanocrystals can transform three-dimensional (3D) cubes into two-dimensional (2D) nanostructures. Density functional theory (DFT) calculations show that pyridine preferentially binds to Pb atoms terminating the surface, driving the selective 2D growth of the nanostructures. These 2D nanostructures exhibit strong quantum confinement effects, high photoluminescence quantum yields in the visible spectral range, and efficient charge transfer to molecular acceptors. These qualities indicate the suitability of the synthesized 2D nanostructures for a wide range of optoelectronic applications.

Comparison of calculational methods for EBT reactor nucleonics

International Nuclear Information System (INIS)

Henninger, R.J.; Seed, T.J.; Soran, P.D.; Dudziak, D.J.

1980-01-01

Nucleonic calculations for a preliminary conceptual design of the first wall/blanket/shield/coil assembly for an EBT reactor are described. Two-dimensional Monte Carlo, and one- and two-dimensional discrete-ordinates calculations are compared. Good agreement for the calculated values of tritium breeding and nuclear heating is seen. We find that the three methods are all useful and complementary as a design of this type evolves

Advanced 3-dimensional electron kinetic calculations for the current drive problem in magnetically confined thermonuclear plasmas

International Nuclear Information System (INIS)

Peysson, Y.; Decker, J.; Bers, A.; Ram, A.; Harvey, R.

2004-01-01

Accurate and fast electron kinetic calculations is a challenging issue for realistic simulations of thermonuclear tokamak plasmas. Relativistic corrections and electron trajectory effects must be fully taken into account for high temperature burning plasmas, while codes should also consistently describe wave-particle resonant interactions in presence of locally large gradients close to internal transport barrier. In that case, neoclassical effects may come into play and self-consistent evaluation of both the radio-frequency and bootstrap currents must be performed. In addition, a complex interplay between momentum and radial electron dynamics may take place, in presence of a possible energy dependent radial transport. Besides the physics needs, there are considerable numerical issues to solve, in order to reduce computer time consumption and memory requirements at an acceptable level, so that kinetic calculations may be valuably incorporated in a chain of codes which determines plasma equilibrium and wave propagation. So far, fully implicit 3-dimensional calculations based on a finite difference scheme and an incomplete L and U matrices factorization have been found to be so most effective method to reach this goal. A review of the present status in this active field of physics is presented, with an emphasis on possible future improvements. (authors)

(2+1)-dimensional quantum gravity as the continuum limit of causal dynamical triangulations

International Nuclear Information System (INIS)

Benedetti, D.; Loll, R.; Zamponi, F.

2007-01-01

We perform a nonperturbative sum over geometries in a (2+1)-dimensional quantum gravity model given in terms of causal dynamical triangulations. Inspired by the concept of triangulations of product type introduced previously, we impose an additional notion of order on the discrete, causal geometries. This simplifies the combinatorial problem of counting geometries just enough to enable us to calculate the transfer matrix between boundary states labeled by the area of the spatial universe, as well as the corresponding quantum Hamiltonian of the continuum theory. This is the first time in dimension larger than 2 that a Hamiltonian has been derived from such a model by mainly analytical means, and it opens the way for a better understanding of scaling and renormalization issues

Three-dimensional laparoscopy vs 2-dimensional laparoscopy with high-definition technology for abdominal surgery

DEFF Research Database (Denmark)

Fergo, Charlotte; Burcharth, Jakob; Pommergaard, Hans-Christian

2017-01-01

BACKGROUND: This systematic review investigates newer generation 3-dimensional (3D) laparoscopy vs 2-dimensional (2D) laparoscopy in terms of error rating, performance time, and subjective assessment as early comparisons have shown contradictory results due to technological shortcomings. DATA...... Central Register of Controlled Trials database. CONCLUSIONS: Of 643 articles, 13 RCTs were included, of which 2 were clinical trials. Nine of 13 trials (69%) and 10 of 13 trials (77%) found a significant reduction in performance time and error, respectively, with the use of 3D-laparoscopy. Overall, 3D......-laparoscopy was found to be superior or equal to 2D-laparoscopy. All trials featuring subjective evaluation found a superiority of 3D-laparoscopy. More clinical RCTs are still awaited for the convincing results to be reproduced....

Polarization and sidewall effects in a coal fired MHD channel - three-dimensional calculation

International Nuclear Information System (INIS)

Ishikawa, M.; Scott, M.H.; Wu, Y.C.L.

1981-01-01

The effects of slag polarization of electrodes and the sidewall configuration on generator performance are studied experimentally and analytically. An analysis of the voltage-current characteristics between two generator frames measured during the operation of the TP40-07 experiment is given, along with an examination of nonuniformities of interframe voltage. Experimental data show that the polarization effect reduces about 3% of the overall electrical performance of the 60 deg diagonal conducting channel used in the study. Analytically, the effect of polarization on the local current and potential distributions is examined by solving the three-dimensional electrical potential using a finite element method. A moderate increase in conductivity in the vicinity of the cathode-side frame is found to give a calculated leakage resistance which approximates the value derived experimentally. The polarization effect results in a large change in the potential and current distributions near the frame but has a small effect on the overall electrical performance. Alternate sidewall/electrode configurations are treated analytically

A Sim(2 invariant dimensional regularization

Directory of Open Access Journals (Sweden)

J. Alfaro

2017-09-01

Full Text Available We introduce a Sim(2 invariant dimensional regularization of loop integrals. Then we can compute the one loop quantum corrections to the photon self energy, electron self energy and vertex in the Electrodynamics sector of the Very Special Relativity Standard Model (VSRSM.

Calculation of two-dimensional thermal transients by the finite element method

International Nuclear Information System (INIS)

Fontoura Rodrigues, J.L.A. da; Barcellos, C.S. de

1981-01-01

The linear heat conduction through anisotropic and/or heterogeneous matter, in either two-dimensional fields with any kind of geometry or three-dimensional fields with axial symmetry is analysed. It only accepts time-independent boundary conditions and it is possible to have internal heat generation. The solution is obtained by modal analysis employing the finite element method under Galerkin formulation. (Author) [pt

Source term calculations - Ringhals 2 PWR

International Nuclear Information System (INIS)

Johansson, L.L.

1998-02-01

This project was performed within the fifth and final phase of sub-project RAK-2.1 of the Nordic Co-operative Reactor Safety Program, NKS.RAK-2.1 has also included studies of reflooding of degraded core, recriticality and late phase melt progression. Earlier source term calculations for Swedish nuclear power plants are based on the integral code MAAP. A need was recognised to compare these calculations with calculations done with mechanistic codes. In the present work SCDAP/RELAP5 and CONTAIN were used. Only limited results could be obtained within the frame of RAK-2.1, since many problems were encountered using the SCDAP/RELAP5 code. The main obstacle was the extremely long execution times of the MOD3.1 version, but also some dubious fission product calculations. However, some interesting results were obtained for the studied sequence, a total loss of AC power. The report describes the modelling approach for SCDAP/RELAP5 and CONTAIN, and discusses results for the transient including the event of a surge line creep rupture. The study will probably be completed later, providing that an improved SCDAP/RELAP5 code version becomes available. (au) becomes available. (au)

Non-perturbative background field calculations

International Nuclear Information System (INIS)

Stephens, C.R.; Department of Physics, University of Utah, Salt Lake City, Utah 84112)

1988-01-01

New methods are developed for calculating one loop functional determinants in quantum field theory. Instead of relying on a calculation of all the eigenvalues of the small fluctuation equation, these techniques exploit the ability of the proper time formalism to reformulate an infinite dimensional field theoretic problem into a finite dimensional covariant quantum mechanical analog, thereby allowing powerful tools such as the method of Jacobi fields to be used advantageously in a field theory setting. More generally the methods developed herein should be extremely valuable when calculating quantum processes in non-constant background fields, offering a utilitarian alternative to the two standard methods of calculation: perturbation theory in the background field or taking the background field into account exactly. The formalism developed also allows for the approximate calculation of covariances of partial differential equations from a knowledge of the solutions of a homogeneous ordinary differential equation. copyright 1988 Academic Press, Inc

A two-dimensional finite element method to calculate the AC loss in superconducting cables, wires and coated conductors

Energy Technology Data Exchange (ETDEWEB)

Hong, Z; Jiang, Y; Pei, R; Coombs, T A [Electronic, Power and Energy Conversion Group, Engineering Department, University of Cambridge, CB2 1PZ (United Kingdom); Ye, L [Department of Electrical Power Engineering, CAU, P. O. Box 210, Beijing 100083 (China); Campbell, A M [Interdisciplinary Research Centre in Superconductivity, University of Cambridge, CB3 0HE (United Kingdom)], E-mail: Zh223@cam.ac.uk

2008-02-15

In order to utilize HTS conductors in AC electrical devices, it is very important to be able to understand the characteristics of HTS materials in the AC electromagnetic conditions and give an accurate estimate of the AC loss. A numerical method is proposed in this paper to estimate the AC loss in superconducting conductors including MgB{sub 2} wires and YBCO coated conductors. This method is based on solving a set of partial differential equations in which the magnetic field is used as the state variable to get the current and electric field distributions in the cross sections of the conductors and hence the AC loss can be calculated. This method is used to model a single-element and a multi-element MgB{sub 2} wires. The results demonstrate that the multi-element MgB{sub 2} wire has a lower AC loss than a single-element one when carrying the same current. The model is also used to simulate YBCO coated conductors by simplifying the superconducting thin tape into a one-dimensional region where the thickness of the coated conductor can be ignored. The results show a good agreement with the measurement.

Monte Carlo calculations of electron transport on microcomputers

International Nuclear Information System (INIS)

Chung, Manho; Jester, W.A.; Levine, S.H.; Foderaro, A.H.

1990-01-01

In the work described in this paper, the Monte Carlo program ZEBRA, developed by Berber and Buxton, was converted to run on the Macintosh computer using Microsoft BASIC to reduce the cost of Monte Carlo calculations using microcomputers. Then the Eltran2 program was transferred to an IBM-compatible computer. Turbo BASIC and Microsoft Quick BASIC have been used on the IBM-compatible Tandy 4000SX computer. The paper shows the running speed of the Monte Carlo programs on the different computers, normalized to one for Eltran2 on the Macintosh-SE or Macintosh-Plus computer. Higher values refer to faster running times proportionally. Since Eltran2 is a one-dimensional program, it calculates energy deposited in a semi-infinite multilayer slab. Eltran2 has been modified to a two-dimensional program called Eltran3 to computer more accurately the case with a point source, a small detector, and a short source-to-detector distance. The running time of Eltran3 is about twice as long as that of Eltran2 for a similar case

Dirac and Weyl fermion dynamics on two-dimensional surface

International Nuclear Information System (INIS)

Kavalov, A.R.; Sedrakyan, A.G.; Kostov, I.K.

1986-01-01

Fermions on 2-dimensional surface, embedded into a 3-dimensional space are investigated. The determinant of induced Dirac operator for the Dirac and Weyl fermions is calculated. The reparametrization-invariant effective action is determined by conformal anomaly (giving Liouville action) and also by Lorentz anomaly leading to Wess-Zumino term, the structure of which at d=3 is determined by the Hopf topological invariant of the S 3 → S 2 map

Chiral anomaly, fermionic determinant and two dimensional models

International Nuclear Information System (INIS)

Rego Monteiro, M.A. do.

1985-01-01

The chiral anomaly in random pair dimension is analysed. This anomaly is perturbatively calculated by dimensional regularization method. A new method for non-perturbative Jacobian calculation of a general chiral transformation, 1.e., finite and non-Abelian, is developed. This method is used for non-perturbative chiral anomaly calculation, as an alternative to bosonization of two-dimensional theories for massless fermions and to study the phenomenum of fermion number fractionalization. The fermionic determinant from two-dimensional quantum chromodynamics is also studied, and calculated, exactly, as in decoupling gauge as with out reference to a particular gauge. (M.C.K.) [pt

A novel and efficient analytical method for calculation of the transient temperature field in a multi-dimensional composite slab

International Nuclear Information System (INIS)

Lu, X; Tervola, P; Viljanen, M

2005-01-01

This paper provides an efficient analytical tool for solving the heat conduction equation in a multi-dimensional composite slab subject to generally time-dependent boundary conditions. A temporal Laplace transformation and novel separation of variables are applied to the heat equation. The time-dependent boundary conditions are approximated with Fourier series. Taking advantage of the periodic properties of Fourier series, the corresponding analytical solution is obtained and expressed explicitly through employing variable transformations. For such conduction problems, nearly all the published works necessitate numerical work such as computing residues or searching for eigenvalues even for a one-dimensional composite slab. In this paper, the proposed method involves no numerical iteration. The final closed form solution is straightforward; hence, the physical parameters are clearly shown in the formula. The accuracy of the developed analytical method is demonstrated by comparison with numerical calculations

(2+1-dimensional regular black holes with nonlinear electrodynamics sources

Directory of Open Access Journals (Sweden)

Yun He

2017-11-01

Full Text Available On the basis of two requirements: the avoidance of the curvature singularity and the Maxwell theory as the weak field limit of the nonlinear electrodynamics, we find two restricted conditions on the metric function of (2+1-dimensional regular black hole in general relativity coupled with nonlinear electrodynamics sources. By the use of the two conditions, we obtain a general approach to construct (2+1-dimensional regular black holes. In this manner, we construct four (2+1-dimensional regular black holes as examples. We also study the thermodynamic properties of the regular black holes and verify the first law of black hole thermodynamics.

One-dimensional ferromagnetic array compound [Co3(SBA)2(OH)2(H2O)2]n, (SBA = 4-sulfobenzoate)

Science.gov (United States)

Honda, Zentaro; Nomoto, Naoyuki; Fujihara, Takashi; Hagiwara, Masayuki; Kida, Takanori; Sawada, Yuya; Fukuda, Takeshi; Kamata, Norihiko

2018-06-01

We report on the syntheses, crystal structure, and magnetic properties of the transition metal coordination polymer [Co3(SBA)2(OH)2(H2O)2]n, (SBA = 4-sulfobenzoate) in which CoO6 octahedra are linked through their edges, forming one-dimensional (1D) Co(II) arrays running along the crystal a-axis. These arrays are further perpendicularly bridged by SBA ligand to construct a three-dimensional framework. Its magnetic properties have been investigated, and ferromagnetic interactions within the arrays have been found. From heat capacity measurements, we have found that this compound exhibits a three-dimensional ferromagnetic phase transition at TC = 1.54 K, and the specific heat just above TC shows a Schottky anomaly which originates from an energy gap caused by uniaxial magnetic anisotropy. These results suggest that [Co3(SBA)2(OH)2(H2O)2]n consists of weakly coupled 1D ferromagnetic Ising arrays.

Initialization bias suppression in iterative Monte Carlo calculations: benchmarks on criticality calculation

International Nuclear Information System (INIS)

Richet, Y.; Jacquet, O.; Bay, X.

2005-01-01

The accuracy of an Iterative Monte Carlo calculation requires the convergence of the simulation output process. The present paper deals with a post processing algorithm to suppress the transient due to initialization applied on criticality calculations. It should be noticed that this initial transient suppression aims only at obtaining a stationary output series, then the convergence of the calculation needs to be guaranteed independently. The transient suppression algorithm consists in a repeated truncation of the first observations of the output process. The truncation of the first observations is performed as long as a steadiness test based on Brownian bridge theory is negative. This transient suppression method was previously tuned for a simplified model of criticality calculations, although this paper focuses on the efficiency on real criticality calculations. The efficiency test is based on four benchmarks with strong source convergence problems: 1) a checkerboard storage of fuel assemblies, 2) a pin cell array with irradiated fuel, 3) 3 one-dimensional thick slabs, and 4) an array of interacting fuel spheres. It appears that the transient suppression method needs to be more widely validated on real criticality calculations before any blind using as a post processing in criticality codes

Two-dimensional analytic weighting functions for limb scattering

Science.gov (United States)

Zawada, D. J.; Bourassa, A. E.; Degenstein, D. A.

2017-10-01

Through the inversion of limb scatter measurements it is possible to obtain vertical profiles of trace species in the atmosphere. Many of these inversion methods require what is often referred to as weighting functions, or derivatives of the radiance with respect to concentrations of trace species in the atmosphere. Several radiative transfer models have implemented analytic methods to calculate weighting functions, alleviating the computational burden of traditional numerical perturbation methods. Here we describe the implementation of analytic two-dimensional weighting functions, where derivatives are calculated relative to atmospheric constituents in a two-dimensional grid of altitude and angle along the line of sight direction, in the SASKTRAN-HR radiative transfer model. Two-dimensional weighting functions are required for two-dimensional inversions of limb scatter measurements. Examples are presented where the analytic two-dimensional weighting functions are calculated with an underlying one-dimensional atmosphere. It is shown that the analytic weighting functions are more accurate than ones calculated with a single scatter approximation, and are orders of magnitude faster than a typical perturbation method. Evidence is presented that weighting functions for stratospheric aerosols calculated under a single scatter approximation may not be suitable for use in retrieval algorithms under solar backscatter conditions.

Direct calculation of current drive efficiency in FISIC code

International Nuclear Information System (INIS)

Wright, J.C.; Phillips, C.K.; Bonoli, P.T.

1996-01-01

Two-dimensional RF modeling codes use a parameterization (1) of current drive efficiencies to calculate fast wave driven currents. This parameterization assumes a uniform quasi-linear diffusion coefficient and requires a priori knowledge of the wave polarizations. These difficulties may be avoided by a direct calculation of the quasilinear diffusion coefficient from the Kennel-Englemann form with the field polarizations calculated by the full wave code, FISIC (2). Current profiles are calculated using the adjoint formulation (3). Comparisons between the two formulations are presented. copyright 1996 American Institute of Physics

Efficient Finite Element Models for Calculation of the No-load losses of the Transformer

Directory of Open Access Journals (Sweden)

Kamran Dawood

2017-10-01

Full Text Available Different transformer models are examined for the calculation of the no-load losses using finite element analysis. Two-dimensional and three-dimensional finite element analyses are used for the simulation of the transformer. Results of the finite element method are also compared with the experimental results. The Result shows that 3-dimensional provide high accuracy as compared to the 2 dimensional full and half model. However, the 2-dimensional half model is the less time-consuming method as compared to the 3 and 2-dimensional full model. Simulation time duration taken by the different models of the transformer is also compared. The difference between the 3-dimensional finite element method and experimental results are less than 3%. These numerical methods can help transformer designers to minimize the development of the prototype transformers.

DRAGON, Reactor Cell Calculation System with Burnup

International Nuclear Information System (INIS)

2007-01-01

1 - Description of program or function: DRAGON is a collection of models to simulate the neutronic behavior of a unit cell or a fuel assembly in a nuclear reactor. It includes all of the functions that characterize a lattice cell code, namely: interpolation of microscopic cross sections supplied by means of standard libraries; resonance self-shielding calculations in multidimensional geometries; multigroup and multidimensional neutron flux calculations which can take into account neutron leakage; transport-transport or transport-diffusion equivalence calculations as well as editing of condensed and homogenized nuclear properties for reactor calculations; and finally isotopic depletion calculations. The user must supply cross sections. DRAGON can access directly standard microscopic cross-section libraries in the following formats: DRAGON, MATXS (TRANSX-CTR), WIMSD4, WIMS-AECL, and APOLLO. It has the capability of exchanging macroscopic and microscopic cross-section libraries with a code such as PSR-0206/TRANSX-CTR or PSR-0317/TRANSX-2 by the use of the GOXS and ISOTXS format files. Macroscopic cross sections can also be read in DRAGON via the input data stream. 2 - Method of solution: DRAGON contains a multigroup iterator conceived to control a number of different algorithms for the solution of the neutron transport equation. Each of these algorithms is presented in the form of a one-group solution procedure where the contributions from other energy groups are included in a source term. The current version, DRAGON 9 71124 (Release 3.02), which was released in January 1998, contains three such algorithms. The JPM option solves the integral transport equation using the interface current method applied to homogeneous blocks; the SYBIL option solves the integral transport equation using the collision probability method for simple one-dimensional (1-D) or two-dimensional (2-D) geometries and the interface current method for 2-D Cartesian or hexagonal assemblies; and the

Three-Dimensional Elasto-Plastic Calculations Using Yield Surfaces with Corner Discontinuities

DEFF Research Database (Denmark)

Clausen, Johan; Andersen, Lars; Damkilde, Lars

2009-01-01

This paper presents a simple and efficient way of dealing with the corners found in many yield surfaces, especially in geotechnical engineering. The efficiency of the method is demonstrated through three-dimensional computational examples.......This paper presents a simple and efficient way of dealing with the corners found in many yield surfaces, especially in geotechnical engineering. The efficiency of the method is demonstrated through three-dimensional computational examples....

Induction of Chirality in Two-Dimensional Nanomaterials: Chiral 2D MoS2 Nanostructures.

Science.gov (United States)

Purcell-Milton, Finn; McKenna, Robert; Brennan, Lorcan J; Cullen, Conor P; Guillemeney, Lilian; Tepliakov, Nikita V; Baimuratov, Anvar S; Rukhlenko, Ivan D; Perova, Tatiana S; Duesberg, Georg S; Baranov, Alexander V; Fedorov, Anatoly V; Gun'ko, Yurii K

2018-02-27

Two-dimensional (2D) nanomaterials have been intensively investigated due to their interesting properties and range of potential applications. Although most research has focused on graphene, atomic layered transition metal dichalcogenides (TMDs) and particularly MoS 2 have gathered much deserved attention recently. Here, we report the induction of chirality into 2D chiral nanomaterials by carrying out liquid exfoliation of MoS 2 in the presence of chiral ligands (cysteine and penicillamine) in water. This processing resulted in exfoliated chiral 2D MoS 2 nanosheets showing strong circular dichroism signals, which were far past the onset of the original chiral ligand signals. Using theoretical modeling, we demonstrated that the chiral nature of MoS 2 nanosheets is related to the presence of chiral ligands causing preferential folding of the MoS 2 sheets. There was an excellent match between the theoretically calculated and experimental spectra. We believe that, due to their high aspect ratio planar morphology, chiral 2D nanomaterials could offer great opportunities for the development of chiroptical sensors, materials, and devices for valleytronics and other potential applications. In addition, chirality plays a key role in many chemical and biological systems, with chiral molecules and materials critical for the further development of biopharmaceuticals and fine chemicals, and this research therefore should have a strong impact on relevant areas of science and technology such as nanobiotechnology, nanomedicine, and nanotoxicology.

HEU benchmark calculations and LEU preliminary calculations for IRR-1

International Nuclear Information System (INIS)

Caner, M.; Shapira, M.; Bettan, M.; Nagler, A.; Gilat, J.

2004-01-01

We performed neutronics calculations for the Soreq Research Reactor, IRR-1. The calculations were done for the purpose of upgrading and benchmarking our codes and methods. The codes used were mainly WIMS-D/4 for cell calculations and the three dimensional diffusion code CITATION for full core calculations. The experimental flux was obtained by gold wire activation methods and compared with our calculated flux profile. The IRR-1 is loaded with highly enriched uranium fuel assemblies, of the plate type. In the framework of preparation for conversion to low enrichment fuel, additional calculations were done assuming the presence of LEU fresh fuel. In these preliminary calculations we investigated the effect on the criticality and flux distributions of the increase of U-238 loading, and the corresponding uranium density.(author)

D-dimensional moments of inertia

International Nuclear Information System (INIS)

Bender, C.M.; Mead, L.R.

1995-01-01

We calculate the moments of inertia of D-dimensional spheres and spherical shells, where D is a complex number. We also examine the moments of inertia of fractional-dimensional geometrical objects such as the Cantor set and the Sierpinski carpet and their D-dimensional analogs. copyright 1995 American Association of Physics Teachers

VNAP2: a computer program for computation of two-dimensional, time-dependent, compressible, turbulent flow

Energy Technology Data Exchange (ETDEWEB)

Cline, M.C.

1981-08-01

VNAP2 is a computer program for calculating turbulent (as well as laminar and inviscid), steady, and unsteady flow. VNAP2 solves the two-dimensional, time-dependent, compressible Navier-Stokes equations. The turbulence is modeled with either an algebraic mixing-length model, a one-equation model, or the Jones-Launder two-equation model. The geometry may be a single- or a dual-flowing stream. The interior grid points are computed using the unsplit MacCormack scheme. Two options to speed up the calculations for high Reynolds number flows are included. The boundary grid points are computed using a reference-plane-characteristic scheme with the viscous terms treated as source functions. An explicit artificial viscosity is included for shock computations. The fluid is assumed to be a perfect gas. The flow boundaries may be arbitrary curved solid walls, inflow/outflow boundaries, or free-jet envelopes. Typical problems that can be solved concern nozzles, inlets, jet-powered afterbodies, airfoils, and free-jet expansions. The accuracy and efficiency of the program are shown by calculations of several inviscid and turbulent flows. The program and its use are described completely, and six sample cases and a code listing are included.

New Three-Dimensional Neutron Transport Calculation Capability in STREAM Code

Energy Technology Data Exchange (ETDEWEB)

Zheng, Youqi [Xi' an Jiaotong University, Xi' an (China); Choi, Sooyoung; Lee, Deokjung [UNIST, Ulsan (Korea, Republic of)

2016-10-15

The method of characteristics (MOC) is one of the best choices for its powerful capability in the geometry modeling. To reduce the large computational burden in 3D MOC, the 2D/1D schemes were proposed and have achieved great success in the past 10 years. However, such methods have some instability problems during the iterations when the neutron leakage for axial direction is large. Therefore, full 3D MOC methods were developed. A lot of efforts have been devoted to reduce the computational costs. However, it still requires too much memory storage and computational time for the practical modeling of a commercial size reactor core. Recently, a new approach for the 3D MOC calculation without transverse integration has been implemented in the STREAM code. In this approach, the angular flux is expressed as a basis function expansion form of only axial variable z. A new approach based on the axial expansion and 2D MOC sweeping to solve the 3D neutron transport equation is implemented in the STREAM code. This approach avoids using the transverse integration in the traditional 2D/1D scheme of MOC calculation. By converting the 3D equation into the 2D form of angular flux expansion coefficients, it also avoids the complex 3D ray tracing. Current numerical tests using two benchmarks show good accuracy of the new method.

An algebraic approach towards the classification of 2 dimensional conformal field theories

International Nuclear Information System (INIS)

Bouwknegt, P.G.

1988-01-01

This thesis treats an algebraic method for the construction of 2-dimensional conformal field theories. The method consists of the study of the representation theory of the Virasoro algebra and suitable extensions of this. The classification of 2-dimensional conformal field theories is translated into the classification of combinations of representations which satisfy certain consistence conditions (unitarity and modular invariance). For a certain class of 2-dimensional field theories, namely the one with central charge c = 1 from the theory of Kac-Moody algebra's. there exist indications, but as yet mainly hope, that this construction will finally lead to a classification of 2-dimensional conformal field theories. 182 refs.; 2 figs.; 26 tabs

Study of interfacial strain at the α-Al2O3/monolayer MoS2 interface by first principle calculations

Science.gov (United States)

Yu, Sheng; Ran, Shunjie; Zhu, Hao; Eshun, Kwesi; Shi, Chen; Jiang, Kai; Gu, Kunming; Seo, Felix Jaetae; Li, Qiliang

2018-01-01

With the advances in two-dimensional (2D) transition metal dichalcogenides (TMDCs) based metal-oxide-semiconductor field-effect transistor (MOSFET), the interface between the semiconductor channel and gate dielectrics has received considerable attention due to its significant impacts on the morphology and charge transport of the devices. In this study, first principle calculations were utilized to investigate the strain effect induced by the interface between crystalline α-Al2O3 (0001)/h-MoS2 monolayer. The results indicate that the 1.3 nm Al2O3 can induce a 0.3% tensile strain on the MoS2 monolayer. The strain monotonically increases with thicker dielectric layers, inducing more significant impact on the properties of MoS2. In addition, the study on temperature effect indicates that the increasing temperature induces monotonic lattice expansion. This study clearly indicates that the dielectric engineering can effectively tune the properties of 2D TMDCs, which is very attractive for nanoelectronics.

Analytic calculation of the dynamical aperture for the two dimensional betatron motion in storage rings

International Nuclear Information System (INIS)

Hagel, J.; Moshammer, H.

1988-01-01

In this paper the authors study the on- momentum nonlinear equations of motion for the coupled transverse motion of a single charged particle in a storage ring. The authors seek for the maximum initial linear amplitudes in the two transverse directions x and y which lead to bounded particle motion as t tends to infinity. Although the authors restrict themselves to sextupole fields in this paper, the authors may easily extend the method to any order multipole. The aim of this work is to derive an analytic approximate expression for the dynamical aperture. The authors approach the solutions of x and y by use of a classical secular perturbation theory. Every coefficient of the perturbation series can be expressed as an analytic function of all the lower order coefficients. Although perturbation theory if it is evaluated to certain specific order leads only to an approximation in terms of bounded (trigonometric) functions the authors may derive information about the stability limit by considering the convergency radius of the general perturbation. This is done in the present paper by deriving an approximate analytic expression for the n-th order perturbation contribution of the whole series using only results up to second order. The actual calculations have been performed for the fully two dimensional case but for simplicity the authors shall explain only the one dimensional case of the pure horizontal motion

Methodology of calculation in one-dimensional kinetic

International Nuclear Information System (INIS)

Paixao, S.B.; Marzo, M.A.S.; Alvim, A.C.M.

1986-01-01

This paper resulted from a study of the WIGLE's program calculation method ]1], which is RESTRICTED to USA users. In view of this fact, a successful attempt was made to fully understand and reproduce the WIGLE methodology, thus providing support for national development on the subject. After finishing the theoretical study, CITER-1D, a program for search of control rod position in PWR slabs under steady-state conditions was written and is supposed to correctly reproduce WIGL3 ]4] version behavior. Program restriction to steady-state conditions was due to scarcity of examples, thought to be intentional, as well as to time limitations for conclusion of a M.Sc. Thesis ]2], which originated this work. Results obtained with CITER-1D agree very well with the ones found in the the available literature pertaining to WIGL3. Further work on CITER-1D is being pursued, in order to complete the program. (Author) [pt

(2+1)-dimensional stable spatial Raman solitons

International Nuclear Information System (INIS)

Shverdin, M.Y.; Yavuz, D.D.; Walker, D.R.

2004-01-01

We analyze the formation, propagation, and interaction of stable two-frequency (2+1)-dimensional solitons, formed in a Raman media driven near maximum molecular coherence. The propagating light is trapped in the two transverse dimensions

TP1 - A computer program for the calculation of reactivity and kinetic parameters by one-dimensional neutron transport perturbation theory

International Nuclear Information System (INIS)

Kobayashi, K.

1979-03-01

TP1, a FORTRAN-IV program based on transport theory, has been developed to determine reactivity effects and kinetic parameters such as effective delayed neutron fractions and mean generation time by applying the usual perturbation formalism for one-dimensional geometry. Direct and adjoint angular dependent neutron fluxes are read from an interface file prepared by using the one-dimensional Ssub(n)-code DTK which provides options for slab, cylindrical and spherical geometry. Multigroup cross sections which are equivalent to those of the DTK-calculations are supplied in the SIGM-block which is also read from an interface file. This block which is usually produced by the code GRUCAL should contain the necessary delayed neutron data, which can be added to the original SIGMN-block by using the code SIGMUT. Two perturbation options are included in TP1: a) the usual first oder perturbation theory can be applied to determine probe reactivities, b) assuming that there are available direct fluxes for the unperturbed reactor system and adjoint fluxes for the perturbed system, the exact reactivity effect induced by the perturbation can be determined by an exact perturbation calculation. According to the input specifications, the output lists the reactivity contributions for each neutron reaction process in the desired detailed spatial and energy group resolution. (orig./RW) [de

Three-dimensional space charge calculation method

International Nuclear Information System (INIS)

Lysenko, W.P.; Wadlinger, E.A.

1981-01-01

A method is presented for calculating space-charge forces suitable for use in a particle tracing code. Poisson's equation is solved in three dimensions with boundary conditions specified on an arbitrary surface by using a weighted residual method. Using a discrete particle distribution as our source input, examples are shown of off-axis, bunched beams of noncircular crosssection in radio-frequency quadrupole (RFQ) and drift-tube linac geometries

MARS14 deep-penetration calculation for the ISIS target station shielding

International Nuclear Information System (INIS)

Nakao, Noriaki; Nunomiya, Tomoya; Iwase, Hiroshi; Nakamura, Takashi

2004-01-01

The calculation of neutron penetration through a thick shield was performed with a three-dimensional multi-layer technique using the MARS14(02) Monte Carlo code to compare with the experimental shielding data in 1998 at the ISIS spallation neutron source facility of Rutherford Appleton Laboratory. In this calculation, secondary particles from a tantalum target bombarded by 800-MeV protons were transmitted through a bulk shield of approximately 3-m-thick iron and 1-m-thick concrete. To accomplish this deep-penetration calculation, a three-dimensional multi-layer technique and energy cut-off method were used considering a spatial statistical balance. Finally, the energy spectra of neutrons behind the very thick shield could be calculated down to the thermal energy with good statistics, and the calculated results typically agree well within a factor of two with the experimental data over a broad energy range. The 12 C(n,2n) 11 C reaction rates behind the bulk shield were also calculated, which agree with the experimental data typically within 60%. These results are quite impressive in calculation accuracy for deep-penetration problem

Seismic calculations for underground reactor buildings

International Nuclear Information System (INIS)

Altes, J.; Koschmieder, D.

1977-08-01

Embedding the buildings in soil changes their seismic response behaviour as compared to surface buildings, i.e. higher stiffness and increased radiation damping is attained. Finite element models are best suited for determinig the effects of embedment and of layered subsoil. The code used was the LUSH2-programme, which is applicable to 2-dimensional problems and provides an approximate treatment for non-linear dynamic soil behaviour. For embedded buildings there is a good agreement between 2- and 3-dimensional models of the response for points below the soil surface. It is therefore permissible to use the less costly 2-dimensional programmes. To simulate earthquake, three different acceleration-time histories, derived from actual measurements and from artificial synthesis, with differing response spectra were fed in. The soil characteristics assumed are applicable to a representative site in Germany. Three different types of models were examined, using analytical models with only a few elements for parametric studies and with up to 716 elements for more precise calculations. A comparison was made between the semi-embedment, the total embedment, and installation of the reactor building above-ground. (orig.) [de

Two-dimensional N = 2 Super-Yang-Mills Theory

Science.gov (United States)

August, Daniel; Wellegehausen, Björn; Wipf, Andreas

2018-03-01

Supersymmetry is one of the possible scenarios for physics beyond the standard model. The building blocks of this scenario are supersymmetric gauge theories. In our work we study the N = 1 Super-Yang-Mills (SYM) theory with gauge group SU(2) dimensionally reduced to two-dimensional N = 2 SYM theory. In our lattice formulation we break supersymmetry and chiral symmetry explicitly while preserving R symmetry. By fine tuning the bar-mass of the fermions in the Lagrangian we construct a supersymmetric continuum theory. To this aim we carefully investigate mass spectra and Ward identities, which both show a clear signal of supersymmetry restoration in the continuum limit.

Observations and calculations of two-dimensional angular optical scattering (TAOS) patterns of a single levitated cluster of two and four microspheres

International Nuclear Information System (INIS)

Krieger, U.K.; Meier, P.

2011-01-01

We use single bi-sphere particles levitated in an electrodynamic balance to record two-dimensional angular scattering patterns at different angles of the coordinate system of the aggregate relative to the incident laser beam. Due to Brownian motion the particle covers the whole set of possible angles with time and allows to select patterns with high symmetry for analysis. These are qualitatively compared to numerical calculations. A small cluster of four spheres shows complex scattering patterns, comparison with computations suggest a low compactness for these clusters. An experimental procedure is proposed for studying restructuring effects occurring in mixed particles upon evaporation. - Research highlights: → Single levitated bi-sphere particle. → Two-dimensional angular scattering pattern. → Comparison experiment with computations.

How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS₂

DEFF Research Database (Denmark)

Hüser, Falco; Olsen, Thomas; Thygesen, Kristian Sommer

2013-01-01

We present first-principles many-body calculations of the dielectric constant, quasiparticle band structure, and optical absorption spectrum of monolayer MoS2 using a supercell approach. As the separation between the periodically repeated layers is increased, the dielectric function of the layer...

Center-vortex dominance after dimensional reduction of SU(2) lattice gauge theory

OpenAIRE

Gattnar, J.; Langfeld, K.; Schafke, A.; Reinhardt, H.

2000-01-01

The high-temperature phase of SU(2) Yang-Mills theory is addressed by means of dimensional reduction with a special emphasis on the properties of center vortices. For this purpose, the vortex vacuum which arises from center projection is studied in pure 3-dimensional Yang-Mills theory as well as in the 3-dimensional adjoint Higgs model which describes the high temperature phase of the 4-dimensional SU(2) gauge theory. We find center-dominance within the numerical accuracy of 10%.

Non-perturbative background field calculations

Science.gov (United States)

Stephens, C. R.

1988-01-01

New methods are developed for calculating one loop functional determinants in quantum field theory. Instead of relying on a calculation of all the eigenvalues of the small fluctuation equation, these techniques exploit the ability of the proper time formalism to reformulate an infinite dimensional field theoretic problem into a finite dimensional covariant quantum mechanical analog, thereby allowing powerful tools such as the method of Jacobi fields to be used advantageously in a field theory setting. More generally the methods developed herein should be extremely valuable when calculating quantum processes in non-constant background fields, offering a utilitarian alternative to the two standard methods of calculation—perturbation theory in the background field or taking the background field into account exactly. The formalism developed also allows for the approximate calculation of covariances of partial differential equations from a knowledge of the solutions of a homogeneous ordinary differential equation.

Epitaxial engineering of polar ɛ-Ga2O3 for tunable two-dimensional electron gas at the heterointerface

Science.gov (United States)

Cho, Sung Beom; Mishra, Rohan

2018-04-01

We predict the formation of a polarization-induced two-dimensional electron gas (2DEG) at the interface of ɛ-Ga2O3 and CaCO3, wherein the density of the 2DEG can be tuned by reversing the spontaneous polarization in ɛ-Ga2O3, for example, with an applied electric field. ɛ-Ga2O3 is a polar and metastable ultra-wide band-gap semiconductor. We use density-functional theory (DFT) calculations and coincidence-site lattice model to predict the region of epitaxial strain under which ɛ-Ga2O3 can be stabilized over its other competing polymorphs and suggest promising substrates. Using group-theoretical methods and DFT calculations, we show that ɛ-Ga2O3 is a ferroelectric material where the spontaneous polarization can be reversed through a non-polar phase by using an electric field. Based on the calculated band alignment of ɛ-Ga2O3 with various substrates, we show the formation of a 2DEG with a high sheet charge density of 1014 cm-2 at the interface with CaCO3 due to the spontaneous and piezoelectric polarization in ɛ-Ga2O3, which makes the system attractive for high-power and high-frequency applications.

Vibrational spectra of halide-water dimers: Insights on ion hydration from full-dimensional quantum calculations on many-body potential energy surfaces

Science.gov (United States)

Bajaj, Pushp; Wang, Xiao-Gang; Carrington, Tucker; Paesani, Francesco

2018-03-01

Full-dimensional vibrational spectra are calculated for both X-(H2O) and X-(D2O) dimers (X = F, Cl, Br, I) at the quantum-mechanical level. The calculations are carried out on two sets of recently developed potential energy functions (PEFs), namely, Thole-type model energy (TTM-nrg) and many-body energy (MB-nrg), using the symmetry-adapted Lanczos algorithm with a product basis set including all six vibrational coordinates. Although both TTM-nrg and MB-nrg PEFs are derived from coupled-cluster single double triple-F12 data obtained in the complete basis set limit, they differ in how many-body effects are represented at short range. Specifically, while both models describe long-range interactions through the combination of two-body dispersion and many-body classical electrostatics, the relatively simple Born-Mayer functions employed in the TTM-nrg PEFs to represent short-range interactions are replaced in the MB-nrg PEFs by permutationally invariant polynomials to achieve chemical accuracy. For all dimers, the MB-nrg vibrational spectra are in close agreement with the available experimental data, correctly reproducing anharmonic and nuclear quantum effects. In contrast, the vibrational frequencies calculated with the TTM-nrg PEFs exhibit significant deviations from the experimental values. The comparison between the TTM-nrg and MB-nrg results thus reinforces the notion that an accurate representation of both short-range interactions associated with electron density overlap and long-range many-body electrostatic interactions is necessary for a correct description of hydration phenomena at the molecular level.

Spin-Dependent Scattering Effects and Dimensional Crossover in a Quasi-Two-Dimensional Disordered Electron System

Institute of Scientific and Technical Information of China (English)

YANG YongHong; WANG YongGang; LIU Mei; WANG Jin

2002-01-01

Two kinds of spin-depcndcnt scattering effects (magnetic-iinpurity and spin-orbit scatterings) axe investi-gated theoretically in a quasi-two-dimensional (quasi-2D) disordered electron system. By making use of the diagrammatictechniques in perturbation theory, we have calculated the dc conductivity and magnetoresistance due to weak-localizationeffects, the analytical expressions of them are obtained as functions of the interlayer hopping energy and the charac-teristic times: elastic, inelastic, magnetic and spin-orbit scattering times. The relevant dimensional crossover behaviorfrom 3D to 2D with decreasing the interlayer coupling is discussed, and the condition for the crossover is shown to bedependent on the aforementioned scattering times. At low temperature there exists a spin-dcpendent-scattering-induccddimensional crossover in this system.

Quantitative one-dimensional thermal-wave cavity measurements of fluid thermophysical properties through equivalence studies with three-dimensional geometries

International Nuclear Information System (INIS)

Matvienko, Anna; Mandelis, Andreas

2006-01-01

The thermal-wave field in a photopyroelectric thermal-wave cavity was calculated with two theoretical approaches: a computationally straightforward, conventional, one-dimensional approach and a three-dimensional experimentally more realistic approach. The calculations show that the dimensionality of the thermal-wave field in the cavity depends on the lateral heat transfer boundary conditions and the relation between the beam size of the laser impinging on the thermal-wave generating metallic film and the diameter of the film itself. The theoretical calculations and the experimental data on the photopyroelectric signal in the cavity were compared. The study resulted in identifying ranges of heat transfer rates, beam sizes, and cavity radii for which accurate quantitative measurements of the thermal diffusivity of intracavity fluids can be made within the far simpler, but only approximate, one-dimensional approach conventionally adopted by users of thermal-wave cavities. It was shown that the major parameters affecting the dimensionality of thermal-wave cavities are the laser beam spot size and the Biot number of the medium comprising the sidewalls of the (cylindrical) cavity

Dynamic hysteresis behaviors for the two-dimensional mixed spin (2, 5/2) ferrimagnetic Ising model in an oscillating magnetic field

Science.gov (United States)

Ertaş, Mehmet

2015-09-01

Keskin and Ertaş (2009) presented a study of the magnetic properties of a mixed spin (2, 5/2) ferrimagnetic Ising model within an oscillating magnetic field. They employed dynamic mean-field calculations to find the dynamic phase transition temperatures, the dynamic compensation points of the model and to present the dynamic phase diagrams. In this work, we extend the study and investigate the dynamic hysteresis behaviors for the two-dimensional (2D) mixed spin (2, 5/2) ferrimagnetic Ising model on a hexagonal lattice in an oscillating magnetic field within the framework of dynamic mean-field calculations. The dynamic hysteresis curves are obtained for both the ferromagnetic and antiferromagnetic interactions and the effects of the Hamiltonian parameters on the dynamic hysteresis behaviors are discussed in detail. The thermal behaviors of the coercivity and remanent magnetizations are also investigated. The results are compared with some theoretical and experimental works and a qualitatively good agreement is found. Finally, the dynamic phase diagrams depending on the frequency of an oscillating magnetic field in the plane of the reduced temperature versus magnetic field amplitude is examined and it is found that the dynamic phase diagrams display richer dynamic critical behavior for higher values of frequency than for lower values.

Ab initio calculation of intermolecular potentials for dimer Cl_2-Cl_2 and prediction of second virial coefficients

International Nuclear Information System (INIS)

Nguyen Thanh Duoc; Nguyen Thi Ai Nhung; Tran Duong; Pham Van Tat

2015-01-01

The results presented in this paper are the ab initio intermolecular potentials and the second virial coefficient, B_2 (T) of the dimer Cl_2-Cl_2. These ab initio potentials were proposed by the quantum chemical calculations at high level of theory CCSD(T) with basis sets of Dunning valence correlation-consistent aug-cc-pVmZ (m = 2, 3); these results were extrapolated to complete basis set limit aug-cc-pV23Z. The ab initio energies of complete basis set limit aug-cc-pV23Z resulted from the exponential extrapolation were used to construct the 5-site pair potential functions. The second virial coefficients for this dimer were predicted from those with four-dimensional integration. The second virial coefficients were also corrected to first-order quantum effects. The results turn out to be in good agreement with experimental data, if available, or with those from empirical correlation. The quality of ab initio 5-site potentials proved the reliability for prediction of molecular thermodynamic properties. (author)

Two-dimensional impurity transport calculations for a high recycling divertor

International Nuclear Information System (INIS)

Brooks, J.N.

1986-04-01

Two dimensional analysis of impurity transport in a high recycling divertor shows asymmetric particle fluxes to the divertor plate, low helium pumping efficiency, and high scrapeoff zone shielding for sputtered impurities

On three-dimensional nuclear thermo-hydraulic computation techniques for ATR

International Nuclear Information System (INIS)

1997-08-01

The three-dimensional computation code for nuclear thermo-hydraulic combination core LAYMON-2A is used for the calculation of the power distribution and the control rod reactivity value of the ATR. This code possesses various functions which are required for planning the core operation such as the search function for critical boric acid concentration, and can do various simulation calculations such as core burning calculation. Further, the three-dimensional analysis code for xenon dynamic characteristics in the core LAYMON-2C, in which the dynamic characteristic equation of xenon-samarium was incorporated into the LAYMON-2A code can take the change with time lapse of xenon-samarium concentration accompanying the change of power level and power distribution into account, and it is used for the analysis of the spatial vibration characteristics of power and the regional power control characteristics due to xenon in the core. As to the LAYMON-2A, the computation flow, power distribution and thermo-hydraulic computation models, and critical search function are explained. As to the LAYMON-2C, the computation flow is described. The comparison of the calculated values by using the LAYMON-2A code and the operation data of the Fugen is reported. (K.I.)

Two-dimensional benchmark calculations for PNL-30 through PNL-35

International Nuclear Information System (INIS)

Mosteller, R.D.

1997-01-01

Interest in critical experiments with lattices of mixed-oxide (MOX) fuel pins has been revived by the possibility that light water reactors will be used for disposition of weapons-grade plutonium. A series of six experiments with MOX lattices, designated PNL-30 through PNL-35, was performed at Pacific Northwest Laboratories in 1975 and 1976, and a set of benchmark specifications for these experiments subsequently was adopted by the Cross Section Evaluation Working Group (CSEWG). Although there appear to be some problems with these experiments, they remain the only CSEWG benchmarks for MOX lattices. The number of fuel pins in these experiments is relatively low, corresponding to fewer than 4 typical pressurized-water-reactor fuel assemblies. Accordingly, they are more appropriate as benchmarks for lattice-physics codes than for reactor-core simulator codes. Unfortunately, the CSEWG specifications retain the full three-dimensional (3D) detail of the experiments, while lattice-physics codes almost universally are limited to two dimensions (2D). This paper proposes an extension of the benchmark specifications to include a 2D model, and it justifies that extension by comparing results from the MCNP Monte Carlo code for the 2D and 3D specifications

Three-dimensional magnetic field computation on a distributed memory parallel processor

International Nuclear Information System (INIS)

Barion, M.L.

1990-01-01

The analysis of three-dimensional magnetic fields by finite element methods frequently proves too onerous a task for the computing resource on which it is attempted. When non-linear and transient effects are included, it may become impossible to calculate the field distribution to sufficient resolution. One approach to this problem is to exploit the natural parallelism in the finite element method via parallel processing. This paper reports on an implementation of a finite element code for non-linear three-dimensional low-frequency magnetic field calculation on Intel's iPSC/2

Calculations with ANSYS/FLOTRAN to a core catcher benchmark

International Nuclear Information System (INIS)

Willschuetz, H.G.

1999-01-01

There are numerous experiments for the exploration of the corium spreading behaviour, but comparable data have not been available up to now in the field of the long-term behaviour of a corium expanded in a core catcher. For the calculations a pure liquid oxidic melt with a homogeneous internal heat source was assumed. The melt was distributed uniformly over the spreading area of the EPR core catcher. All codes applied the well known k-ε-turbulence-model to simulate the turbulent flow regime of this melt configuration. While the FVM-code calculations were performed with three dimensional models using a simple symmetry, the problem was modelled two-dimensionally with ANSYS due to limited CPU performance. In addition, the 2D results of ANSYS should allow a comparison for the planned second stage of the calculations. In this second stage, the behaviour of a segregated metal oxide melt should be examined. However, first estimates and pre-calculations showed that a 3D simulation of the problem is not possible with any of the codes due to lacking computer performance. (orig.)

Comparison between Radiographic (2-dimensional and 3-dimensional) and Histologic Findings of Periapical Lesions Treated with Apical Surgery.

Science.gov (United States)

Bornstein, Michael M; Bingisser, Andreas C; Reichart, Peter A; Sendi, Pedram; Bosshardt, Dieter D; von Arx, Thomas

2015-06-01

The aim of this study was to evaluate the concordance of 2- and 3-dimensional radiography and histopathology in the diagnosis of periapical lesions. Patients were consecutively enrolled in this study provided that preoperative periapical radiography (PR) and cone-beam computed tomographic imaging of the tooth to be treated with apical surgery were performed. The periapical lesional tissue was histologically analyzed by 2 blinded examiners. The final histologic diagnosis was compared with the radiographic assessments of 4 blinded observers. The initial study material included 62 teeth in the same number of patients. Four lesions had to be excluded during processing, resulting in a final number of 58 evaluated cases (31 women and 27 men, mean age = 55 years). The final histologic diagnosis of the periapical lesions included 55 granulomas (94.8%) and 3 cysts (5.2%). Histologic analysis of the tissue samples from the apical lesions exhibited an almost perfect agreement between the 2 experienced investigators with an overall agreement of 94.83% (kappa = 0.8011). Radiographic assessment overestimated cysts by 28.4% (cone-beam computed tomographic imaging) and 20.7% (periapical radiography), respectively. Comparing the correlation of the radiographic diagnosis of 4 observers with the final histologic diagnosis, 2-dimensional (kappa = 0.104) and 3-dimensional imaging (kappa = 0.111) provided only minimum agreement. To establish a final diagnosis of an apical radiolucency, the tissue specimen should be evaluated histologically and specified as a granuloma (with/without epithelium) or a cyst. Analysis of 2-dimensional and 3-dimensional radiographic images alike results only in a tentative diagnosis that should be confirmed with biopsy. Copyright © 2015 American Association of Endodontists. Published by Elsevier Inc. All rights reserved.

Two-dimensional orbital ordering in d{sup 1} Mott insulator Sr{sub 2}VO{sub 4}

Energy Technology Data Exchange (ETDEWEB)

Viennois, R; Giannini, E; Teyssier, J; Elia, J; Van der Marel, D [DPMC, Universite de Geneve, 24 quai Ernest Ansermet, CH-1211 Geneve (Switzerland); Deisenhofer, J, E-mail: Romain.Viennois@unige.c [Institute of Physics, University of Augsburg, Augsburg (Germany)

2010-01-15

The Mott insulator Sr{sub 2}VO{sub 4} is a unique d{sup 1} two-dimensional compound exhibiting an orbital ordering transition. In addition to the orbital ordering transition at about 100 K, we discovered a ferromagnetic transition below 10 K, thus confirming the predictions of recent band structure calculations. The magnetic properties proved to be strongly sensitive to the material purity, the actual oxygen stoichiometry and the crystallographic parameters. An additional transition is observed at 125 K, which is believed to be due to structural modifications.

Phase-only stereoscopic hologram calculation based on Gerchberg–Saxton iterative algorithm

International Nuclear Information System (INIS)

Xia Xinyi; Xia Jun

2016-01-01

A phase-only computer-generated holography (CGH) calculation method for stereoscopic holography is proposed in this paper. The two-dimensional (2D) perspective projection views of the three-dimensional (3D) object are generated by the computer graphics rendering techniques. Based on these views, a phase-only hologram is calculated by using the Gerchberg–Saxton (GS) iterative algorithm. Comparing with the non-iterative algorithm in the conventional stereoscopic holography, the proposed method improves the holographic image quality, especially for the phase-only hologram encoded from the complex distribution. Both simulation and optical experiment results demonstrate that our proposed method can give higher quality reconstruction comparing with the traditional method. (special topic)

Chirality Made Simple: A 1 - and 2-Dimensional Introduction to Stereochemistry

Science.gov (United States)

Gawley, Robert E.

2005-01-01

The introduction of chirality in one and two dimensions, along with the concepts of internal and external reflection, can be combined with concepts familiar to all students. Once familiar with 1-Dimensional and 2-Dimensional chirality, the same concepts can be extended to 3-Dimensional and by projecting 3-D back to two, it is possible to interpret…

Determination of Scaled Wind Turbine Rotor Characteristics from Three Dimensional RANS Calculations

International Nuclear Information System (INIS)

Burmester, S; Gueydon, S; Make, M

2016-01-01

Previous studies have shown the importance of 3D effects when calculating the performance characteristics of a scaled down turbine rotor [1-4]. In this paper the results of 3D RANS (Reynolds-Averaged Navier-Stokes) computations by Make and Vaz [1] are taken to calculate 2D lift and drag coefficients. These coefficients are assigned to FAST (Blade Element Momentum Theory (BEMT) tool from NREL) as input parameters. Then, the rotor characteristics (power and thrust coefficients) are calculated using BEMT. This coupling of RANS and BEMT was previously applied by other parties and is termed here the RANS-BEMT coupled approach. Here the approach is compared to measurements carried out in a wave basin at MARIN applying Froude scaled wind, and the direct 3D RANS computation. The data of both a model and full scale wind turbine are used for the validation and verification. The flow around a turbine blade at full scale has a more 2D character than the flow properties around a turbine blade at model scale (Make and Vaz [1]). Since BEMT assumes 2D flow behaviour, the results of the RANS-BEMT coupled approach agree better with the results of the CFD (Computational Fluid Dynamics) simulation at full- than at model-scale. (paper)

A novel supersymmetry in 2-dimensional Yang-Mills theory on Riemann surfaces

International Nuclear Information System (INIS)

Soda, Jiro

1991-02-01

We find a novel supersymmetry in 2-dimensional Maxwell and Yang-Mills theories. Using this supersymmetry, it is shown that the 2-dimensional Euclidean pure gauge theory on a closed Riemann surface Σ can be reduced to a topological field theory which is the 3-dimensional Chern-Simons gauge theory in the special space-time topology Σ x R. Related problems are also discussed. (author)

LINKAGE ANALYSIS BY 2-DIMENSIONAL DNA TYPING

NARCIS (Netherlands)

MEERMAN, GJT; MULLAART, E; VANDERMEULEN, MA; DENDAAS, JHG; MOROLLI, B; UITTERLINDEN, AG; VIJG, J

1993-01-01

In two-dimensional (2-D) DNA typing, genomic DNA fragments are separated, first according to size by electrophoresis in a neutral polyacrylamide gel and second according to sequence by denaturing gradient gel electrophoresis, followed by hybridization analysis using micro- and minisatellite core

Hypocycloidal throat for 2 + 1-dimensional thin-shell wormholes

Energy Technology Data Exchange (ETDEWEB)

Mazharimousavi, S.H.; Halilsoy, M. [Eastern Mediterranean University, Department of Physics, Gazimagusa (Turkey)

2015-11-15

Recently we have shown that for 2 + 1-dimensional thin-shell wormholes a non-circular throat may lead to a physical wormhole in the sense that the energy conditions are satisfied. By the same token, herein we consider an angular dependent throat geometry embedded in a 2 + 1-dimensional flat spacetime in polar coordinates. It is shown that, remarkably, a generic, natural example of the throat geometry is provided by a hypocycloid. That is, two flat 2 + 1 dimensions are glued together along a hypocycloid. The energy required in each hypocycloid increases with the frequency of the roller circle inside the large one. (orig.)

Thermodynamics of event horizons in (2+1)-dimensional gravity

International Nuclear Information System (INIS)

Reznik, B.

1992-01-01

Although gravity in 2+1 dimensions is very different in nature from gravity in 3+1 dimensions, it is shown that the laws of thermodynamics for event horizons can be manifested also for (2+1)-dimensional gravity. The validity of the classical laws of horizon mechanics is verified in general and exemplified for the (2+1)-dimensional analogues of Reissner-Nordstroem and Schwarzschild--de Sitter spacetimes. We find that the entropy is given by 1/4L, where L is the length of the horizon. A consequence of having consistent thermodynamics is that the second law fixes the sign of Newton's constant to be positive

Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7+ clusters using an ab initio potential energy surface.

Science.gov (United States)

Barragán, Patricia; Pérez de Tudela, Ricardo; Qu, Chen; Prosmiti, Rita; Bowman, Joel M

2013-07-14

Diffusion Monte Carlo (DMC) and path-integral Monte Carlo computations of the vibrational ground state and 10 K equilibrium state properties of the H7 (+)/D7 (+) cations are presented, using an ab initio full-dimensional potential energy surface. The DMC zero-point energies of dissociated fragments H5 (+)(D5 (+))+H2(D2) are also calculated and from these results and the electronic dissociation energy, dissociation energies, D0, of 752 ± 15 and 980 ± 14 cm(-1) are reported for H7 (+) and D7 (+), respectively. Due to the known error in the electronic dissociation energy of the potential surface, these quantities are underestimated by roughly 65 cm(-1). These values are rigorously determined for first time, and compared with previous theoretical estimates from electronic structure calculations using standard harmonic analysis, and available experimental measurements. Probability density distributions are also computed for the ground vibrational and 10 K state of H7 (+) and D7 (+). These are qualitatively described as a central H3 (+)/D3 (+) core surrounded by "solvent" H2/D2 molecules that nearly freely rotate.

Water dissociating on rigid Ni(100): A quantum dynamics study on a full-dimensional potential energy surface

Science.gov (United States)

Liu, Tianhui; Chen, Jun; Zhang, Zhaojun; Shen, Xiangjian; Fu, Bina; Zhang, Dong H.

2018-04-01

We constructed a nine-dimensional (9D) potential energy surface (PES) for the dissociative chemisorption of H2O on a rigid Ni(100) surface using the neural network method based on roughly 110 000 energies obtained from extensive density functional theory (DFT) calculations. The resulting PES is accurate and smooth, based on the small fitting errors and the good agreement between the fitted PES and the direct DFT calculations. Time dependent wave packet calculations also showed that the PES is very well converged with respect to the fitting procedure. The dissociation probabilities of H2O initially in the ground rovibrational state from 9D quantum dynamics calculations are quite different from the site-specific results from the seven-dimensional (7D) calculations, indicating the importance of full-dimensional quantum dynamics to quantitatively characterize this gas-surface reaction. It is found that the validity of the site-averaging approximation with exact potential holds well, where the site-averaging dissociation probability over 15 fixed impact sites obtained from 7D quantum dynamics calculations can accurately approximate the 9D dissociation probability for H2O in the ground rovibrational state.

Effects of hydrostatic pressure on spin-lattice coupling in two-dimensional ferromagnetic Cr2Ge2Te6

Science.gov (United States)

Sun, Y.; Xiao, R. C.; Lin, G. T.; Zhang, R. R.; Ling, L. S.; Ma, Z. W.; Luo, X.; Lu, W. J.; Sun, Y. P.; Sheng, Z. G.

2018-02-01

Spin-lattice coupling plays an important role in both formation and understanding of the magnetism in two-dimensional magnetic semiconductors (2DMS). In this paper, the steady pressure effects on the lattice structure, Raman resonances, and magnetization of a 2DMS Cr2Ge2Te6 have been studied by both experiments and first principles calculations. It is found that the bond length of Cr-Cr decreases, the angle of Cr-Te-Cr diverges from 90°, and the Raman modes Eg3 and Ag1 show an increase with the application of external pressure. Consequently, the magnetic phase transition temperature TC decreases from 66.6 K to 60.6 K (˜9%) as the pressure increases from 0 to 1 GPa. These pressure effects not only confirm the existence of strong spin-lattice coupling but also reveal the detailed information about the lattice deformation effect on the magnetic properties in such 2DMS, which would be a benefit for the further understanding and manipulation of the magnetism in 2D materials.

Three-dimensional multi-terminal superconductive integrated circuit inductance extraction

International Nuclear Information System (INIS)

Fourie, Coenrad J; Wetzstein, Olaf; Kunert, Jürgen; Ortlepp, Thomas

2011-01-01

Accurate inductance calculations are critical for the design of both digital and analogue superconductive integrated circuits, and three-dimensional calculations are gaining importance with the advent of inductive biasing, inductive coupling and sky plane shielding for RSFQ cells. InductEx, an extraction programme based on the three-dimensional calculation software FastHenry, was proposed earlier. InductEx uses segmentation techniques designed to accurately model the geometries of superconductive integrated circuit structures. Inductance extraction for complex multi-terminal three-dimensional structures from current distributions calculated by FastHenry is discussed. Results for both a reflection plane modelling an infinite ground plane and a finite segmented ground plane that allows inductive elements to extend over holes in the ground plane are shown. Several SQUIDs were designed for and fabricated with IPHT's 1 kA cm −2 RSFQ1D niobium process. These SQUIDs implement a number of loop structures that span different layers, include vias, inductively coupled control lines and ground plane holes. We measured the loop inductance of these SQUIDs and show how the results are used to calibrate the layer parameters in InductEx and verify the extraction accuracy. We also show that, with proper modelling, FastHenry can be fast enough to be used for the extraction of typical RSFQ cell inductances.

MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO+(H2O) cluster using accurate potential energy and dipole moment surfaces

Science.gov (United States)

Homayoon, Zahra

2014-09-01

A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO+(H2O) cluster is reported. The PES is based on fitting of roughly 32 000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO+(H2O) and NO+(D2O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO+(H2O) and NO+(D2O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO+(H2O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water "antisymmetric" stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO+(H2O) cluster using accurate potential energy and dipole moment surfaces

International Nuclear Information System (INIS)

Homayoon, Zahra

2014-01-01

A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO + (H 2 O) cluster is reported. The PES is based on fitting of roughly 32 000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO + (H 2 O) and NO + (D 2 O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO + (H 2 O) and NO + (D 2 O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO + (H 2 O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water “antisymmetric” stretching mode with the low-frequency intermolecular modes results in intensity borrowing

Efficient implementation of three-dimensional reference interaction site model self-consistent-field method: application to solvatochromic shift calculations.

Science.gov (United States)

Minezawa, Noriyuki; Kato, Shigeki

2007-02-07

The authors present an implementation of the three-dimensional reference interaction site model self-consistent-field (3D-RISM-SCF) method. First, they introduce a robust and efficient algorithm for solving the 3D-RISM equation. The algorithm is a hybrid of the Newton-Raphson and Picard methods. The Jacobian matrix is analytically expressed in a computationally useful form. Second, they discuss the solute-solvent electrostatic interaction. For the solute to solvent route, the electrostatic potential (ESP) map on a 3D grid is constructed directly from the electron density. The charge fitting procedure is not required to determine the ESP. For the solvent to solute route, the ESP acting on the solute molecule is derived from the solvent charge distribution obtained by solving the 3D-RISM equation. Matrix elements of the solute-solvent interaction are evaluated by the direct numerical integration. A remarkable reduction in the computational time is observed in both routes. Finally, the authors implement the first derivatives of the free energy with respect to the solute nuclear coordinates. They apply the present method to "solute" water and formaldehyde in aqueous solvent using the simple point charge model, and the results are compared with those from other methods: the six-dimensional molecular Ornstein-Zernike SCF, the one-dimensional site-site RISM-SCF, and the polarizable continuum model. The authors also calculate the solvatochromic shifts of acetone, benzonitrile, and nitrobenzene using the present method and compare them with the experimental and other theoretical results.

Full-dimensional quantum dynamics of CO in collision with H{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Yang, Benhui; Stancil, P. C. [Department of Physics and Astronomy and the Center for Simulational Physics, The University of Georgia, Athens, Georgia 30602 (United States); Balakrishnan, N. [Department of Chemistry, University of Nevada, Las Vegas, Nevada 89154 (United States); Zhang, P. [Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States); Wang, X.; Bowman, J. M. [Department of Chemistry, Emory University, Atlanta, Georgia 30322 (United States); Forrey, R. C. [Department of Physics, Penn State University, Berks Campus, Reading, Pennsylvania 19610 (United States)

2016-07-21

Inelastic scattering computations are presented for collisions of vibrationally and rotationally excited CO with H{sub 2} in full dimension. The computations utilize a newly developed six-dimensional potential energy surface (PES) and the previously reported four-dimensional V12 PES [P. Jankowski et al., J. Chem. Phys. 138, 084307 (2013)] and incorporate full angular-momentum coupling. At low collision energies, pure rotational excitation cross sections of CO by para-, ortho-, and normal-H{sub 2} are calculated and convolved to compare with recent measurements. Good agreement with the measured data is shown except for j{sub 1} = 0 → 1 excitation of CO for very low-energy para-H{sub 2} collisions. Rovibrational quenching results are presented for initially excited CO(v{sub 1}j{sub 1}) levels with v{sub 1} = 1, j{sub 1} = 1–5 and v{sub 1} = 2, j{sub 1} = 0 for collisions with para-H{sub 2} (v{sub 2} = 0, j{sub 2} = 0) and ortho-H{sub 2} (v{sub 2} = 0, j{sub 2} = 1) over the kinetic energy range 0.1–1000 cm{sup −1}. The total quenching cross sections are found to have similar magnitudes, but increase (decrease) with j{sub 1} for collision energies above ∼300 cm{sup −1} (below ∼10 cm{sup −1}). Only minor differences are found between para- and ortho-H{sub 2} colliders for rovibrational and pure rotational transitions, except at very low collision energies. Likewise, pure rotational deexcitation of CO yields similar cross sections for the v{sub 1} = 0 and v{sub 1} = 1 vibrational levels, while rovibrational quenching from v{sub 1} = 2, j{sub 1} = 0 is a factor of ∼5 larger than that from v{sub 1} = 1, j{sub 1} = 0. Details on the PES, computed at the CCSD(T)/aug-cc-pV5Z level, and fitted with an invariant polynomial method, are also presented.

Theory and application of the RAZOR two-dimensional continuous energy lattice physics code

International Nuclear Information System (INIS)

Zerkle, M.L.; Abu-Shumays, I.K.; Ott, M.W.; Winwood, J.P.

1997-01-01

The theory and application of the RAZOR two-dimensional, continuous energy lattice physics code are discussed. RAZOR solves the continuous energy neutron transport equation in one- and two-dimensional geometries, and calculates equivalent few-group diffusion theory constants that rigorously account for spatial and spectral self-shielding effects. A dual energy resolution slowing down algorithm is used to reduce computer memory and disk storage requirements for the slowing down calculation. Results are presented for a 2D BWR pin cell depletion benchmark problem

Accurate correlation energies in one-dimensional systems from small system-adapted basis functions

Science.gov (United States)

Baker, Thomas E.; Burke, Kieron; White, Steven R.

2018-02-01

We propose a general method for constructing system-dependent basis functions for correlated quantum calculations. Our construction combines features from several traditional approaches: plane waves, localized basis functions, and wavelets. In a one-dimensional mimic of Coulomb systems, it requires only 2-3 basis functions per electron to achieve high accuracy, and reproduces the natural orbitals. We illustrate its effectiveness for molecular energy curves and chains of many one-dimensional atoms. We discuss the promise and challenges for realistic quantum chemical calculations.

(2+1)-dimensional quantum gravity

International Nuclear Information System (INIS)

Hosoya, Akio; Nakao, Ken-ichi.

1989-05-01

The (2+1)-dimensional pure Einstein gravity is studied in the canonical ADM formalism, assuming that the spatial surface is closed and compact. Owing to the constraints, the dynamical variables are reduced to the moduli parameters of the 2-surface. Upon quantization, the system becomes a quantum mechanics of moduli parameters in a curved space endowed with the Weil-Petersson metric. In the case of torus in particular, the superspace, on which the wave function of universe is defined, turns out to be the fundamental region is the moduli space. The solution of the Wheeler-DeWitt equation is explicitly given as the Maass form which is perfectly regular in the superspace. (author)

Twelve inequivalent Dirac cones in two-dimensional ${\mathrm{ZrB}}_{\mathrm{<span\; class="hlt">2</span>}}$

Energy Technology Data Exchange (ETDEWEB)

Lopez-Bezanilla, Alejandro

2018-01-01

Theoretical evidence of the existence of 12 inequivalent Dirac cones at the vicinity of the Fermi energy in monolayered ZrB2 is presented. Two-dimensional ZrB2 is a mechanically stable d- and p-orbital compound exhibiting a unique electronic structure with two Dirac cones out of high-symmetry points in the irreducible Brillouin zone with a small electron-pocket compensation. First-principles calculations demonstrate that while one of the cones is insensitive to lattice expansion, the second cone vanishes for small perturbation of the vertical Zr position. Internal symmetry breaking with external physical stimuli, along with the relativistic effect of spin-orbit coupling, is able to remove selectively the Dirac cones. A rational explanation in terms of d- and p-orbital mixing is provided to elucidate the origin of the infrequent Dirac cones in a flat structure. The versatility of transition-metal d orbitals combined with the honeycomb lattice provided by the B atoms yields particular features in a two-dimensional material.

Pure exciton- and magnon-assisted optical transitionsin the one-dimensional antiferromagnet CsMnCl3x2H2O (CMC)

International Nuclear Information System (INIS)

Jia, W.; Strauss, E.; Yen, W.M.

1981-01-01

We report the first observation of the pure electronic transitions in the 4 T 1 state of Mn 2+ ions in the one-dimensional antiferromagnet CsMnCl 3 x2H 2 O (CMC) in the absorption, excitation, and fluorescence spectra. Selection rules are analyzed: the exciton transition is electric dipole allowed, the magnon sideband in emission is a single-ion process, and is both electric and magnetic dipole allowed; however, the magnon sideband in absorption is an ion-pair process and is a weakened-electric-dipole and magnetic-dipole transition. The density of magnon states and the line profile of the magnon sideband have been calculated. The results explain the peculiar line shapes of the observed sideband emission. An exponential decay of the exciton is observed with a lifetime of 0.576 ms

3D calculations of the Superconducting Super Collider (SSC) 3 Tesla magnet

International Nuclear Information System (INIS)

Lari, R.J.

1984-01-01

A 20 TeV Superconducting Super Collider (SSC) proton accelerator is being proposed by the High Energy Physics Community. One proposal would consist of a ring of magnets 164 km in circumference with a field strength of 3 Tesla and would cost 2.7 billion dollars. The magnet consists of stacked steel laminations with superconducting coils. The desired field uniformity is obtained for all fields from 0.2 to 3 Tesla by using three (or more) different pole shapes. These three different laminations are stacked in the order 1-2-3-1-2-3-... creating a truly three dimensional geometry. A three laminated stack 1-2-3 with periodic boundary conditions at 1 and 3 was assigned about 5000 finite elements per lamination and solved using the computer program TOSCA. To check the TOSCA results, the field of each of the three different shaped laminations was calculated separately using periodic boundary conditions and compared to the two dimensional field calculations using TRIM. This was done for a constant permeability of 2000 and using the B-H table for fully annealed 1010 steel. The difference of the field calculations in the region of interest was always less than +-.2%

Simple method for thick blade calculation. Part 2. Application to a thin blade; Kanbenna ichiatsuyoku keisanho (zokuho). Usui tsubasa eno tekiyo

Energy Technology Data Exchange (ETDEWEB)

Maita, S; Ando, J; Nakatake, K [Kyushu University, Fukuoka (Japan). Faculty of Engineering

1996-04-10

A source and QCM (SQCM) method has been developed, by which the blade performance can be calculated in a short time with satisfying the Kutta`s condition without repeating calculations even for the three-dimensional blade. Performances were calculated for the two-dimensional and three-dimensional blades. The SQCM has provided appropriate results. However, it was found that there are some problems for thin blades. In this study, the SQCM has been applied to a thin blade. The conventional eddy model equation of SQCM is not a continuous distribution in the strict sense. In this study, this problem has been modified. When point eddies with constant strength are in line continuously within the interval, the induced velocity at an arbitrary position can be expressed by the integral equation using a position of marginal point of the interval. This equation can be analyzed by the integral of influence coefficient. The position of marginal point of the interval is a position of control point determined by the QCM theory. As a result of the modification, it was found that the SQCM in response to a thin blade has provided precise calculation results stably even for an ultra thin blade with the blade thickness ratio of 0.001. 1 ref., 8 figs.

Validation of one-dimensional module of MARS 2.1 computer code by comparison with the RELAP5/MOD3.3 developmental assessment results

International Nuclear Information System (INIS)

Lee, Y. J.; Bae, S. W.; Chung, B. D.

2003-02-01

This report records the results of the code validation for the one-dimensional module of the MARS 2.1 thermal hydraulics analysis code by means of result-comparison with the RELAP5/MOD3.3 computer code. For the validation calculations, simulations of the RELAP5 code development assessment problem, which consists of 22 simulation problems in 3 categories, have been selected. The results of the 3 categories of simulations demonstrate that the one-dimensional module of the MARS 2.1 code and the RELAP5/MOD3.3 code are essentially the same code. This is expected as the two codes have basically the same set of field equations, constitutive equations and main thermal hydraulic models. The results suggests that the high level of code validity of the RELAP5/MOD3.3 can be directly applied to the MARS one-dimensional module

Diagnosing cysts with correlation coefficient images from 2-dimensional freehand elastography.

Science.gov (United States)

Booi, Rebecca C; Carson, Paul L; O'Donnell, Matthew; Richards, Michael S; Rubin, Jonathan M

2007-09-01

We compared the diagnostic potential of using correlation coefficient images versus elastograms from 2-dimensional (2D) freehand elastography to characterize breast cysts. In this preliminary study, which was approved by the Institutional Review Board and compliant with the Health Insurance Portability and Accountability Act, we imaged 4 consecutive human subjects (4 cysts, 1 biopsy-verified benign breast parenchyma) with freehand 2D elastography. Data were processed offline with conventional 2D phase-sensitive speckle-tracking algorithms. The correlation coefficient in the cyst and surrounding tissue was calculated, and appearances of the cysts in the correlation coefficient images and elastograms were compared. The correlation coefficient in the cysts was considerably lower (14%-37%) than in the surrounding tissue because of the lack of sufficient speckle in the cysts, as well as the prominence of random noise, reverberations, and clutter, which decorrelated quickly. Thus, the cysts were visible in all correlation coefficient images. In contrast, the elastograms associated with these cysts each had different elastographic patterns. The solid mass in this study did not have the same high decorrelation rate as the cysts, having a correlation coefficient only 2.1% lower than that of surrounding tissue. Correlation coefficient images may produce a more direct, reliable, and consistent method for characterizing cysts than elastograms.

Exact and variational calculations of eigenmodes for three-dimensional free electron laser interaction with a warm electron beam

Energy Technology Data Exchange (ETDEWEB)

Xie, M. [Lawrence Berkeley Lab., CA (United States)

1995-12-31

I present an exact calculation of free-electron-laser (FEL) eigenmodes (fundamental as well as higher order modes) in the exponential-gain regime. These eigenmodes specify transverse profiles and exponential growth rates of the laser field, and they are self-consistent solutions of the coupled Maxwell-Vlasov equations describing the FEL interaction taking into account the effects due to energy spread, emittance and betatron oscillations of the electron beam, and diffraction and guiding of the laser field. The unperturbed electron distribution is assumed to be of Gaussian shape in four dimensional transverse phase space and in the energy variable, but uniform in longitudinal coordinate. The focusing of the electron beam is assumed to be matched to the natural wiggler focusing in both transverse planes. With these assumptions the eigenvalue problem can be reduced to a numerically manageable integral equation and solved exactly with a kernel iteration method. An approximate, but more efficient solution of the integral equation is also obtained for the fundamental mode by a variational technique, which is shown to agree well with the exact results. Furthermore, I present a handy formula, obtained from interpolating the numerical results, for a quick calculation of FEL exponential growth rate. Comparisons with simulation code TDA will also be presented. Application of these solutions to the design and multi-dimensional parameter space optimization for an X-ray free electron laser driven by SLAC linac will be demonstrated. In addition, a rigorous analysis of transverse mode degeneracy and hence the transverse coherence of the X-ray FEL will be presented based on the exact solutions of the higher order guided modes.

The (2+1)-dimensional axial universes—solutions to the Einstein equations, dimensional reduction points and Klein–Fock–Gordon waves

International Nuclear Information System (INIS)

Fiziev, P P; Shirkov, D V

2012-01-01

The paper presents a generalization and further development of our recent publications, where solutions of the Klein–Fock–Gordon equation defined on a few particular D = (2 + 1)-dimensional static spacetime manifolds were considered. The latter involve toy models of two-dimensional spaces with axial symmetry, including dimensional reduction to the one-dimensional space as a singular limiting case. Here, the non-static models of space geometry with axial symmetry are under consideration. To make these models closer to physical reality, we define a set of ‘admissible’ shape functions ρ(t, z) as the (2 + 1)-dimensional Einstein equation solutions in the vacuum spacetime, in the presence of the Λ-term and for the spacetime filled with the standard ‘dust’. It is curious that in the last case the Einstein equations reduce to the well-known Monge–Ampère equation, thus enabling one to obtain the general solution of the Cauchy problem, as well as a set of other specific solutions involving one arbitrary function. A few explicit solutions of the Klein–Fock–Gordon equation in this set are given. An interesting qualitative feature of these solutions relates to the dimensional reduction points, their classification and time behavior. In particular, these new entities could provide us with novel insight into the nature of P- and T-violations and of the Big Bang. A short comparison with other attempts to utilize the dimensional reduction of the spacetime is given. (paper)

Numerical calculation of three-dimensional flow field of servo-piston hydraulic control rod driving mechanism

International Nuclear Information System (INIS)

Yu Mingrui; Han Weishi; Wang Ge

2014-01-01

Servo-piston hydraulic control rod driving mechanism is a new type built-in driving mechanism which is suitable for integrated reactor and it can be moved continuously. The numerical calculation and analysis of the internal three-dimensional flow field inside the driving mechanism were carried out by the computational fluid dynamics software FLUENT. The result shows that the unique pressure mutation area of flow field inside the driving mechanism is at the place of the servo variable throttle orifice. The differential pressure of the piston can be effectively controlled by changing the gap of variable throttle orifice. When the gap changes within 0.5 mm, the differential pressure can be greatly changed, and then the driving mechanism motion state would be changed too. When the working pressure is 0.1 MPa, the hoisting capacity of the driving mechanism can meet the design requirements, and the flow rate is small. (authors)

Three-dimensional power Doppler sonography: imaging and quantifying blood flow and vascularization.

Science.gov (United States)

Pairleitner, H; Steiner, H; Hasenoehrl, G; Staudach, A

1999-08-01

To assess the feasibility of imaging low-velocity blood flow in adnexal masses by transvaginal three-dimensional power Doppler sonography, to analyze three-dimensional power Doppler sonography data sets with a new computer-assisted method and to test the reproducibility of the technique. A commercially available 5-MHz Combison 530 ultrasound system was used to perform three-dimensional power Doppler sonography transvaginally. A cube (= volume of interest) was defined enclosing the vessels of the cyst and the Cartesian characteristics were stored on a hard disk. This cube was analyzed using specially designed software. Five indices representing vascularization (the vascularization index (VI) or blood flow (the flow index (FI)) or both (the vascularization-flow index (VFI)) were calculated. The intraobserver repeatability of cube definition and scan repetition was assessed using Hartley's test for homogeneous variances. Interobserver agreement was assessed by the Pearson correlation coefficient. Imaging of vessels with low-velocity blood flow by three-dimensional power Doppler sonography and cube definition was possible in all adnexal massed studied. In some cases even induced non-vascular flow related to endometriosis was detected. The calculated F value with intraobserver repeated Cartesian file-saving ranged from 0 to 18.8, with intraobserver scan repetition from 4.74 to 24.8 for VI, FI 1, FI 2 and VFI 1; for VFI 2 the calculated F value was 64. The interobserver correlation coefficient ranged between 0.83 and 0.92 for VI, FI 1, FI 2 and VFI 1; for VFI 2 the correlation coefficient was less than 0.75. Vessels with low-velocity blood flow can be imaged using three-dimensional power Doppler sonography. Induced non-vascular flow was detected in endometriotic cyst fluid. Three-dimensional power Doppler sonography combined with the cube method gave reproducible information for all indices except VFI 2. These indices might prove to be a new predictor in all fields of

FROM ZERO-DIMENSIONAL TO 2-DIMENSIONAL CARBON NANOMATERIALS - part I: TYPES OF CNs

Directory of Open Access Journals (Sweden)

Cătălin IANCU

2012-05-01

Full Text Available In recent years, many theoretical and experimental studies have been carried out to develop one of the most interesting aspects of the science and nanotechnology which is called carbon-related nanomaterials. In this review paper are presented some of the most important developments in the synthesis, properties, and applications of low-dimensional carbon nanomaterials. The synthesis techniques are used to produce specific kinds of low-dimensional carbon nanomaterials such as zero-dimensional CNs (including fullerene, carbon-encapsulated metal nanoparticles, nanodiamond, and onion-like carbons, one-dimensional carbon nanomaterials (including carbon nanofibers and carbon nanotubes, and two-dimensional carbon nanomaterials (including graphene and carbon nanowalls.

New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground X˜ 1A1 and excited C˜ 1B2(21A') states of SO2

Science.gov (United States)

Kłos, Jacek; Alexander, Millard H.; Kumar, Praveen; Poirier, Bill; Jiang, Bin; Guo, Hua

2016-05-01

We report new and more accurate adiabatic potential energy surfaces (PESs) for the ground X˜ 1A1 and electronically excited C˜ 1B2(21A') states of the SO2 molecule. Ab initio points are calculated using the explicitly correlated internally contracted multi-reference configuration interaction (icMRCI-F12) method. A second less accurate PES for the ground X ˜ state is also calculated using an explicitly correlated single-reference coupled-cluster method with single, double, and non-iterative triple excitations [CCSD(T)-F12]. With these new three-dimensional PESs, we determine energies of the vibrational bound states and compare these values to existing literature data and experiment.

Criticality calculation method for mixer-settlers

International Nuclear Information System (INIS)

Gonda, Kozo; Aoyagi, Haruki; Nakano, Ko; Kamikawa, Hiroshi.

1980-01-01

A new criticality calculation code MACPEX has been developed to evaluate and manage the criticality of the process in the extractor of mixer-settler type. MACPEX can perform the combined calculation with the PUREX process calculation code MIXSET, to get the neutron flux and the effective multiplication constant in the mixer-settlers. MACPEX solves one-dimensional diffusion equation by the explicit difference method and the standard source-iteration technique. The characteristics of MACPEX are as follows. 1) Group constants of 4 energy groups for the 239 Pu-H 2 O solution, water, polyethylene and SUS 28 are provided. 2) The group constants of the 239 Pu-H 2 O solution are given by the functional formulae of the plutonium concentration, which is less than 50 g/l. 3) Two boundary conditions of the vacuum condition and the reflective condition are available in this code. 4) The geometrical bucklings can be calculated for a certain energy group and/or region by using the three dimentional neutron flux profiles obtained by CITATION. 5) The buckling correction search can be carried out in order to get a desired k sub(eff). (author)

Interplay between the Dzyaloshinskii-Moriya term and external fields on spin transport in the spin-1/2 one-dimensional antiferromagnet

Science.gov (United States)

Lima, L. S.

2018-05-01

We study the effect of the uniform Dzyaloshinskii-Moriya interaction (symmetric exchange anisotropy) and arbitrary oriented external magnetic fields on spin conductivity in the spin-1/2 one-dimensional Heisenberg antiferromagnet. The spin conductivity is calculated employing abelian bosonization and the Kubo formalism of transport. We investigate the influence of three competing phases at zero-temperature, (Néel phase, dimerized phase and gapless Luttinger liquid phase) on the AC spin conductivity.

Two-dimensional versus three-dimensional treatment planning of tangential breast irradiation

International Nuclear Information System (INIS)

Damen, E.M.F.; Bruinvis, I.A.D.; Mijnheer, B.J.

1995-01-01

Purpose: Full three-dimensional (3-D) treatment planning requires 3-D patient contours and density information, derived either from CT scanning or from other 3-D contouring methods. These contouring techniques are time consuming, and are often not available or cannot be used. Two-dimensional (2-D) treatment planning can be performed using only a few patient contours, made with much simpler techniques, in combination with simulator images for estimating the lung position. In order to investigate the need for full 3-D planning, we compared the performance of both a 2-D and a 3-D planning system in calculating absolute dose values and relative dose distributions in tangential breast irradiation. Methods: Two breast-shaped phantoms were used in this study. The first phantom consists of a polyethylene mould, filled with water and cork to mimic the lung. An ionization chamber can be inserted in the phantom at fixed positions. The second phantom is made of 25 transverse slices of polystyrene and cork, made with a computerized milling machine from CT information. In this phantom, films can be inserted in three sagittal planes. Both phantoms have been irradiated with two tangential 8 MV photon beams. The measured dose distribution has been compared with the dose distribution predicted by the two planning systems. Results: In the central plane, the 3-D planning system predicts the absolute dose with an accuracy of 0.5 - 4%. The dose at the isocentre of the beams agrees within 0.5% with the measured dose. The 2-D system predicts the dose with an accuracy of 0.9 - 3%. The dose calculated at the isocentre is 2.6% higher than the measured dose, because missing lateral scatter is not taken into account in this planning system. In off-axis planes, the calculated absolute dose agrees with the measured dose within 4% for the 2-D system and within 6% for the 3-D system. However, the relative dose distribution is predicted better by the 3-D planning system. Conclusions: This study

Supplementary neutron flux calculations for the ORNL pool critical assembly pressure vessel facility

Energy Technology Data Exchange (ETDEWEB)

Maerker, R.E.; Maudlin, P.J.

1981-02-01

A three-dimensional Monte Carlo calculation was performed to estimate the neutron flux in the 8/7 configuration of the ORNL Pool Critical Assembly Pressure Vessel Facility. The calculational tool was the multigroup transport code MORSE operated in the adjoint mode. The MORSE flux results compared well with those using a previously adopted procedure for constructing a three-dimensional flux from one- and two-dimensional discrete ordinates calculations using the DOT-IV code. This study concluded that use of these discrete ordinates constructions in previous calculations is sufficiently accurate and does not account for the existing discrepancies between calculation and experiment.

Supplementary neutron flux calculations for the ORNL pool critical assembly pressure vessel facility

International Nuclear Information System (INIS)

Maerker, R.E.; Maudlin, P.J.

1981-02-01

A three-dimensional Monte Carlo calculation was performed to estimate the neutron flux in the 8/7 configuration of the ORNL Pool Critical Assembly Pressure Vessel Facility. The calculational tool was the multigroup transport code MORSE operated in the adjoint mode. The MORSE flux results compared well with those using a previously adopted procedure for constructing a three-dimensional flux from one- and two-dimensional discrete ordinates calculations using the DOT-IV code. This study concluded that use of these discrete ordinates constructions in previous calculations is sufficiently accurate and does not account for the existing discrepancies between calculation and experiment

Three-dimensional coupled Monte Carlo-discrete ordinates computational scheme for shielding calculations of large and complex nuclear facilities

International Nuclear Information System (INIS)

Chen, Y.; Fischer, U.

2005-01-01

Shielding calculations of advanced nuclear facilities such as accelerator based neutron sources or fusion devices of the tokamak type are complicated due to their complex geometries and their large dimensions, including bulk shields of several meters thickness. While the complexity of the geometry in the shielding calculation can be hardly handled by the discrete ordinates method, the deep penetration of radiation through bulk shields is a severe challenge for the Monte Carlo particle transport technique. This work proposes a dedicated computational scheme for coupled Monte Carlo-Discrete Ordinates transport calculations to handle this kind of shielding problems. The Monte Carlo technique is used to simulate the particle generation and transport in the target region with both complex geometry and reaction physics, and the discrete ordinates method is used to treat the deep penetration problem in the bulk shield. The coupling scheme has been implemented in a program system by loosely integrating the Monte Carlo transport code MCNP, the three-dimensional discrete ordinates code TORT and a newly developed coupling interface program for mapping process. Test calculations were performed with comparison to MCNP solutions. Satisfactory agreements were obtained between these two approaches. The program system has been chosen to treat the complicated shielding problem of the accelerator-based IFMIF neutron source. The successful application demonstrates that coupling scheme with the program system is a useful computational tool for the shielding analysis of complex and large nuclear facilities. (authors)

Topology and incompleteness for 2+1-dimensional cosmological spacetimes

Science.gov (United States)

Fajman, David

2017-06-01

We study the long-time behavior of the Einstein flow coupled to matter on 2-dimensional surfaces. We consider massless matter models such as collisionless matter composed of massless particles, massless scalar fields and radiation fluids and show that the maximal globally hyperbolic development of homogeneous and isotropic initial data on the 2-sphere is geodesically incomplete in both time directions, i.e. the spacetime recollapses. This behavior also holds for open sets of initial data. In particular, we construct classes of recollapsing 2+1-dimensional spacetimes with spherical spatial topology which provide evidence for a closed universe recollapse conjecture for massless matter models in 2+1 dimensions. Furthermore, we construct solutions with toroidal and higher genus topology for the massless matter fields, which in both cases are future complete. The spacetimes with toroidal topology are 2+1-dimensional analogies of the Einstein-de Sitter model. In addition, we point out a general relation between the energy-momentum tensor and the Kretschmann scalar in 2+1 dimensions and use it to infer strong cosmic censorship for all these models. In view of this relation, we also recall corresponding models containing massive particles, constructed in a previous work and determine the nature of their initial singularities. We conclude that the global structure of non-vacuum cosmological spacetimes in 2+1 dimensions is determined by the mass of particles and—in the homogeneous and isotropic setting studied here—verifies strong cosmic censorship.

Three-dimensional viewing and dosimetric calculations of Au-198 implants of the prostate

International Nuclear Information System (INIS)

Avizonis, V.N.; Anderson, K.M.; Jani, S.K.; Hussey, D.H.

1991-01-01

Dose gradients for brachytherapy vary considerably in three dimensions, which complicates conventional two-dimensional dosimetry. Recent developments in computer graphics technology have enabled visualization of anatomy and radiation doses in three dimensions. The objective of this paper is to develop a three-dimensional viewing and dosimetry program for brachytherapy and to test this system in phantoms and in patients undergoing Au-198 implants in the prostate. Three-dimensional computer algorithms for the author's Silicon Graphics supercomputing workstation were developed, tested, and modified on the basis of studies in phantoms and patients. Studies were performed on phantoms of known dimensions and gold seeds in known locations to assess the accuracy of volume reconstruction, seed placement, and isodose distribution. Isodose curves generated with the three-dimensional system were compared with those generated by a Theratronics Treatment Planning Computer using conventional methods. Twenty patients with permanent Au-198 interstitial implants in the prostate were similarly studied

Half-metallic ferromagnetism prediction in MoS2-based two-dimensional superlattice from first-principles

Science.gov (United States)

Wen, Yan-Ni; Gao, Peng-Fei; Xia, Ming-Gang; Zhang, Sheng-Li

2018-03-01

Half-metallic ferromagnetism (HMFM) has great potential application in spin filter. However, it is extremely rare, especially in two-dimensional (2D) materials. At present, 2D materials have drawn international interest in spintronic devices. Here, we use ab initio density functional theory (DFT) calculations to study the structural stability and electrical and magnetic properties of the MoS2-based 2D superlattice formed by inserting graphene hexagonal ring in 6 × 6 × 1 MoS2 supercell. Two kinds of structures with hexagonal carbon ring were predicted with structural stability and were shown HMFM. The two structures combine the spin transport capacity of graphene with the magnetism of the defective 2D MoS2. And they have strong covalent bonding between the C and S or Mo atoms near the interface. This work is very useful to help us to design reasonable MoS2-based spin filter.

Reconstruction 3-dimensional image from 2-dimensional image of status optical coherence tomography (OCT) for analysis of changes in retinal thickness

Energy Technology Data Exchange (ETDEWEB)

Arinilhaq,; Widita, Rena [Department of Physics, Nuclear Physics and Biophysics Research Group, Institut Teknologi Bandung (Indonesia)

2014-09-30

Optical Coherence Tomography is often used in medical image acquisition to diagnose that change due easy to use and low price. Unfortunately, this type of examination produces a two-dimensional retinal image of the point of acquisition. Therefore, this study developed a method that combines and reconstruct 2-dimensional retinal images into three-dimensional images to display volumetric macular accurately. The system is built with three main stages: data acquisition, data extraction and 3-dimensional reconstruction. At data acquisition step, Optical Coherence Tomography produced six *.jpg images of each patient were further extracted with MATLAB 2010a software into six one-dimensional arrays. The six arrays are combined into a 3-dimensional matrix using a kriging interpolation method with SURFER9 resulting 3-dimensional graphics of macula. Finally, system provides three-dimensional color graphs based on the data distribution normal macula. The reconstruction system which has been designed produces three-dimensional images with size of 481 × 481 × h (retinal thickness) pixels.

Calculating vibrational spectra with sum of product basis functions without storing full-dimensional vectors or matrices.

Science.gov (United States)

Leclerc, Arnaud; Carrington, Tucker

2014-05-07

We propose an iterative method for computing vibrational spectra that significantly reduces the memory cost of calculations. It uses a direct product primitive basis, but does not require storing vectors with as many components as there are product basis functions. Wavefunctions are represented in a basis each of whose functions is a sum of products (SOP) and the factorizable structure of the Hamiltonian is exploited. If the factors of the SOP basis functions are properly chosen, wavefunctions are linear combinations of a small number of SOP basis functions. The SOP basis functions are generated using a shifted block power method. The factors are refined with a rank reduction algorithm to cap the number of terms in a SOP basis function. The ideas are tested on a 20-D model Hamiltonian and a realistic CH3CN (12 dimensional) potential. For the 20-D problem, to use a standard direct product iterative approach one would need to store vectors with about 10(20) components and would hence require about 8 × 10(11) GB. With the approach of this paper only 1 GB of memory is necessary. Results for CH3CN agree well with those of a previous calculation on the same potential.

Neutron scattering study on the spin dynamics of the two dimensional square lattice antiferromagnet, La2NiO4

International Nuclear Information System (INIS)

Nakajima, Kenji; Yamada, Kazuyoshi; Hosoya, Syoichi; Endoh, Yasuo; Omata, Tomoya; Arai, Masatoshi; Taylor, A.

1993-01-01

The spin dynamics of an S = 1, two dimensional (2D) square lattice antiferromagnet, La 2 NiO 4 was studied by neutron scattering experiments in wide energy (E N ), the spin wave excitations of La 2 NiO 4 are well described by a classical spin wave theory. The nearest-neighbor-exchange coupling constant, the in-plane and the out-of-plane anisotropy constants at 10 K were determined to be 28.7±0.7 meV, 0.10±0.02 meV and 1.26±0.12 meV, respectively. Above T N , the 2D spin fluctuation was observed over 600 K. The critical slowing down behavior of the fluctuation was observed in the enhancement of the low energy component toward T N . On the other hand, the high energy component is hardly affected by the three dimensional magnetic transition and still exists even at T N as observed in La 2 CuO 4 . The spin correlation length and the static structure factor at the 2D zone center were measured and compared with theoretical calculations for 2D Heisenberg antiferromagnets. (author)

Soliton solutions of the (2 + 1)-dimensional Harry Dym equation via Darboux transformation

International Nuclear Information System (INIS)

Halim, A.A.

2008-01-01

This work introduces solitons solutions for the (2 + 1)-dimensional Harry Dym equation using Darboux transformation. The link between the (2 + 1)-dimensional Harry Dym equation and the linear system associated with the modified Kadomtzev-Patvishvili equation is used. Namely, soliton solutions for the linear system associated with the later equation are produced using Darboux transformation. These solutions are inserted in the mentioned link to produce soliton solutions for the (2 + 1)-dimensional Harry Dym equation

Two-dimensional over-all neutronics analysis of the ITER device

Science.gov (United States)

Zimin, S.; Takatsu, Hideyuki; Mori, Seiji; Seki, Yasushi; Satoh, Satoshi; Tada, Eisuke; Maki, Koichi

1993-07-01

The present work attempts to carry out a comprehensive neutronics analysis of the International Thermonuclear Experimental Reactor (ITER) developed during the Conceptual Design Activities (CDA). The two-dimensional cylindrical over-all calculational models of ITER CDA device including the first wall, blanket, shield, vacuum vessel, magnets, cryostat and support structures were developed for this purpose with a help of the DOGII code. Two dimensional DOT 3.5 code with the FUSION-40 nuclear data library was employed for transport calculations of neutron and gamma ray fluxes, tritium breeding ratio (TBR), and nuclear heating in reactor components. The induced activity calculational code CINAC was employed for the calculations of exposure dose rate after reactor shutdown around the ITER CDA device. The two-dimensional over-all calculational model includes the design specifics such as the pebble bed Li2O/Be layered blanket, the thin double wall vacuum vessel, the concrete cryostat integrated with the over-all ITER design, the top maintenance shield plug, the additional ring biological shield placed under the top cryostat lid around the above-mentioned top maintenance shield plug etc. All the above-mentioned design specifics were included in the employed calculational models. Some alternative design options, such as the water-rich shielding blanket instead of lithium-bearing one, the additional biological shield plug at the top zone between the poloidal field (PF) coil No. 5, and the maintenance shield plug, were calculated as well. Much efforts have been focused on analyses of obtained results. These analyses aimed to obtain necessary recommendations on improving the ITER CDA design.

Two-dimensional over-all neutronics analysis of the ITER device

International Nuclear Information System (INIS)

Zimin, S.; Takatsu, Hideyuki; Mori, Seiji; Seki, Yasushi; Satoh, Satoshi; Tada, Eisuke; Maki, Koichi.

1993-07-01

The present work attempts to carry out a comprehensive neutronics analysis of the International Thermonuclear Experimental Reactor (ITER) developed during the Conceptual Design Activities (CDA). The two-dimensional cylindrical over-all calculational models of ITER CDA device including the first wall, blanket, shield, vacuum vessel, magnets, cryostat and support structures were developed for this purpose with a help of the DOGII code. Two dimensional DOT 3.5 code with the FUSION-40 nuclear data library was employed for transport calculations of neutron and gamma ray fluxes, tritium breeding ratio (TBR) and nuclear heating in reactor components. The induced activity calculational code CINAC was employed for the calculations of exposure dose rate after reactor shutdown around the ITER CDA device. The two-dimensional over-all calculational model includes the design specifics such as the pebble bed Li 2 O/Be layered blanket, the thin double wall vacuum vessel, the concrete cryostat integrated with the over-all ITER design, the top maintenance shield plug, the additional ring biological shield placed under the top cryostat lid around the above-mentioned top maintenance shield plug etc. All the above-mentioned design specifics were included in the employed calculational models. Some alternative design options, such as the water-rich shielding blanket instead of lithium-bearing one, the additional biological shield plug at the top zone between the poloidal field (PF) coil No.5 and the maintenance shield plug, were calculated as well. Much efforts have been focused on analyses of obtained results. These analyses aimed to obtain necessary recommendations on improving the ITER CDA design. (author)

Optical Conductivity in a Two-Dimensional Extended Hubbard Model for an Organic Dirac Electron System α-(BEDT-TTF2I3

Directory of Open Access Journals (Sweden)

Daigo Ohki

2018-03-01

Full Text Available The optical conductivity in the charge order phase is calculated in the two-dimensional extended Hubbard model describing an organic Dirac electron system α -(BEDT-TTF 2 I 3 using the mean field theory and the Nakano-Kubo formula. Because the interband excitation is characteristic in a two-dimensional Dirac electron system, a peak structure is found above the charge order gap. It is shown that the peak structure originates from the Van Hove singularities of the conduction and valence bands, where those singularities are located at a saddle point between two Dirac cones in momentum space. The frequency of the peak structure exhibits drastic change in the vicinity of the charge order transition.

Double ionization in Helium. Ab initio calculations beyond the one dimensional approximation

International Nuclear Information System (INIS)

Camilo Ruiz; Luis Plaja; Luis Roso; Andreas Becker

2006-01-01

Complete test of publication follows. We present ab-initio computations of the ionization of two-electron atoms by short pulses of coherent radiation beyond the one-dimensional approximation. In the model the electron correlation is included in its full dimensionality, while the center-of-mass motion is restricted along the polarization axis. We show some result for Non Sequential Double Ionization (NSDI) as well as for SDI for high intensity low IR frequency. Some recent applications for this correlated system is also presented.

Calculation of two-dimensional thermal transients by the method of finite elements

International Nuclear Information System (INIS)

Fontoura Rodrigues, J.L.A. da.

1980-08-01

The unsteady linear heat conduction analysis throught anisotropic and/or heterogeneous matter, in either two-dimensional fields with any kind of geometry or three-dimensional fields with axial symmetry is presented. The boundary conditions and the internal heat generation are supposed time - independent. The solution is obtained by modal analysis employing the finite element method under Galerkin formulation. Optionally, it can be used with a reduced resolution method called Stoker Economizing Method wich allows a decrease on the program processing costs. (Author) [pt

Three-dimensional supramolecular architecture in imidazolium hydrogen 2,3,5,6-tetrafluoroterephthalate.

Science.gov (United States)

Yu, Li-Li; Cheng, Mei-Ling; Liu, Qi; Zhang, Zhi-Hui; Chen, Qun

2010-04-01

The asymmetric unit of the title salt formed between 2,3,5,6-tetrafluoroterephthalic acid (H(2)tfbdc) and imidazolium (ImH), C(3)H(5)N(2)(+).C(8)HF(4)O(4)(-), contains one Htfbdc(-) anion and one ImH(2)(+) cation, joined by a classical N-H...O hydrogen bond. The acid and base subunits are further linked by N-H...O and O-H...O hydrogen bonds into infinite two-dimensional layers with R(6)(5)(32) hydrogen-bond motifs. The resulting (4,4) network layers interpenetrate to produce an interlocked three-dimensional structure. The final three-dimensional supramolecular architecture is further stabilized by the linkages of two C-H...O interactions.

Spectral dimensionality of random superconducting networks

International Nuclear Information System (INIS)

Day, A.R.; Xia, W.; Thorpe, M.F.

1988-01-01

We compute the spectral dimensionality d of random superconducting-normal networks by directly examining the low-frequency density of states at the percolation threshold. We find that d = 4.1 +- 0.2 and 5.8 +- 0.3 in two and three dimensions, respectively, which confirms the scaling relation d = 2d/(2-s/ν), where s is the superconducting exponent and ν the correlation-length exponent for percolation. We also consider the one-dimensional problem where scaling arguments predict, and our numerical simulations confirm, that d = 0. A simple argument provides an expression for the density of states of the localized high-frequency modes in this special case. We comment on the connection between our calculations and the ''termite'' problem of a random walker on a random superconducting-normal network and point out difficulties in inferring d from simulations of the termite problem

The value of preoperative 3-dimensional over 2-dimensional valve analysis in predicting recurrent ischemic mitral regurgitation after mitral annuloplasty

NARCIS (Netherlands)

Wijdh-den Hamer, Inez J.; Bouma, Wobbe; Lai, Eric K.; Levack, Melissa M.; Shang, Eric K.; Pouch, Alison M.; Eperjesi, Thomas J.; Plappert, Theodore J.; Yushkevich, Paul A.; Hung, Judy; Mariani, Massimo A.; Khabbaz, Kamal R.; Gleason, Thomas G.; Mahmood, Feroze; Acker, Michael A.; Woo, Y. Joseph; Cheung, Albert T.; Gillespie, Matthew J.; Jackson, Benjamin M.; Gorman, Joseph H.; Gorman, Robert C.

Objectives: Repair for ischemic mitral regurgitation with undersized annuloplasty is characterized by high recurrence rates. We sought to determine the value of pre-repair 3-dimensional echocardiography over 2-dimensional echocardiography in predicting recurrence at 6 months. Methods: Intraoperative

Massively parallel Fokker-Planck calculations

International Nuclear Information System (INIS)

Mirin, A.A.

1990-01-01

This paper reports that the Fokker-Planck package FPPAC, which solves the complete nonlinear multispecies Fokker-Planck collision operator for a plasma in two-dimensional velocity space, has been rewritten for the Connection Machine 2. This has involved allocation of variables either to the front end or the CM2, minimization of data flow, and replacement of Cray-optimized algorithms with ones suitable for a massively parallel architecture. Calculations have been carried out on various Connection Machines throughout the country. Results and timings on these machines have been compared to each other and to those on the static memory Cray-2. For large problem size, the Connection Machine 2 is found to be cost-efficient

48 CFR 1830.7002-2 - Cost of money calculations.

Science.gov (United States)

2010-10-01

... 48 Federal Acquisition Regulations System 6 2010-10-01 2010-10-01 true Cost of money calculations. 1830.7002-2 Section 1830.7002-2 Federal Acquisition Regulations System NATIONAL AERONAUTICS AND SPACE... Employed for Facilities in Use and For Facilities Under Construction 1830.7002-2 Cost of money calculations...

Comparison of 2 root surface area measurement methods: 3-dimensional laser scanning and cone-beam computed tomography

International Nuclear Information System (INIS)

Tasanapanont, Jintana; Apisariyakul, Janya; Wattanachai, Tanapan; Jotikasthira, Dhirawat; Sriwilas, Patiyut; Midtboe, Marit

2017-01-01

The aim of this study was to compare the use of 3-dimensional (3D) laser scanning and cone-beam computed tomography (CBCT) as methods of root surface measurement. Thirty teeth (15 maxillary first premolars and 15 mandibular first premolars) from 8 patients who required extractions for orthodontic treatment were selected. Before extraction, pre-treatment CBCT images of all the patients were recorded. First, a CBCT image was imported into simulation software (Mimics version 15.01; Materialise, Leuven, Belgium) and the root surface area of each tooth was calculated using 3-Matic (version 7.01, Materialise, Leuven, Belgium). After extraction, all the teeth were scanned and the root surface area of each extracted tooth was calculated. The root surface areas calculated using these 2 measurement methods were analyzed using the paired t-test (P<.05). Correlations between the 2 methods were determined by calculating the Pearson correlation coefficient. The intraclass correlation coefficient (ICC) was used to assess intraobserver reliability. The root surface area measurements (230.11±41.97 mm"2) obtained using CBCT were slightly greater than those (229.31±42.46 mm2) obtained using 3D laser scanning, but not significantly (P=.425). A high Pearson correlation coefficient was found between the CBCT and the 3D laser scanner measurements. The intraobserver ICC was 1.000 for 3D laser scanning and 0.990 for CBCT. This study presents a novel CBCT approach for measuring the root surface area; this technique can be used for estimating the root surface area of non-extracted teeth

Comparison of 2 root surface area measurement methods: 3-dimensional laser scanning and cone-beam computed tomography

Energy Technology Data Exchange (ETDEWEB)

Tasanapanont, Jintana; Apisariyakul, Janya; Wattanachai, Tanapan; Jotikasthira, Dhirawat [Dept. of Orthodontics and Pediatric Dentistry, Faculty of Dentistry, Chiang Mai University, Chiang Mai (Thailand); Sriwilas, Patiyut [Dept. of Radiology, Faculty of Medicine Siriraj Hospital, Mahidol University, Bangkok (Thailand); Midtboe, Marit [Dept. of Clinical Dentistry - Orthodontics, Faculty of Medicine and Dentistry, University of Bergen, Bergen (Norway)

2017-06-15

The aim of this study was to compare the use of 3-dimensional (3D) laser scanning and cone-beam computed tomography (CBCT) as methods of root surface measurement. Thirty teeth (15 maxillary first premolars and 15 mandibular first premolars) from 8 patients who required extractions for orthodontic treatment were selected. Before extraction, pre-treatment CBCT images of all the patients were recorded. First, a CBCT image was imported into simulation software (Mimics version 15.01; Materialise, Leuven, Belgium) and the root surface area of each tooth was calculated using 3-Matic (version 7.01, Materialise, Leuven, Belgium). After extraction, all the teeth were scanned and the root surface area of each extracted tooth was calculated. The root surface areas calculated using these 2 measurement methods were analyzed using the paired t-test (P<.05). Correlations between the 2 methods were determined by calculating the Pearson correlation coefficient. The intraclass correlation coefficient (ICC) was used to assess intraobserver reliability. The root surface area measurements (230.11±41.97 mm{sup 2}) obtained using CBCT were slightly greater than those (229.31±42.46 mm2) obtained using 3D laser scanning, but not significantly (P=.425). A high Pearson correlation coefficient was found between the CBCT and the 3D laser scanner measurements. The intraobserver ICC was 1.000 for 3D laser scanning and 0.990 for CBCT. This study presents a novel CBCT approach for measuring the root surface area; this technique can be used for estimating the root surface area of non-extracted teeth.

Two Dimensional Symmetric Correlation Functions of the S Operator and Two Dimensional Fourier Transforms: Considering the Line Coupling for P and R Lines of Linear Molecules

Science.gov (United States)

Ma, Q.; Boulet, C.; Tipping, R. H.

2014-01-01

The refinement of the Robert-Bonamy (RB) formalism by considering the line coupling for isotropic Raman Q lines of linear molecules developed in our previous study [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013)] has been extended to infrared P and R lines. In these calculations, the main task is to derive diagonal and off-diagonal matrix elements of the Liouville operator iS1 - S2 introduced in the formalism. When one considers the line coupling for isotropic Raman Q lines where their initial and final rotational quantum numbers are identical, the derivations of off-diagonal elements do not require extra correlation functions of the ^S operator and their Fourier transforms except for those used in deriving diagonal elements. In contrast, the derivations for infrared P and R lines become more difficult because they require a lot of new correlation functions and their Fourier transforms. By introducing two dimensional correlation functions labeled by two tensor ranks and making variable changes to become even functions, the derivations only require the latters' two dimensional Fourier transforms evaluated at two modulation frequencies characterizing the averaged energy gap and the frequency detuning between the two coupled transitions. With the coordinate representation, it is easy to accurately derive these two dimensional correlation functions. Meanwhile, by using the sampling theory one is able to effectively evaluate their two dimensional Fourier transforms. Thus, the obstacles in considering the line coupling for P and R lines have been overcome. Numerical calculations have been carried out for the half-widths of both the isotropic Raman Q lines and the infrared P and R lines of C2H2 broadened by N2. In comparison with values derived from the RB formalism, new calculated values are significantly reduced and become closer to measurements.

Supplementary neutron-flux calculations for the ORNL Pool Critical Assembly Pressure Vessel Facility

International Nuclear Information System (INIS)

Maudlin, P.J.; Maerker, R.E.

1982-01-01

A three-dimensional Monte Carlo calculation using the MORSE code was performed to validate a procedure previously adopted in the ORNL discrete ordinate analysis of measurements made in the ORNL Pool Critical Assembly Pressure Vessel Facility. The results of these flux calculations agree, within statistical undertainties of about 5%, with those obtained from a discrete ordinate analysis employing the same procedure. This study therefore concludes that the procedure for combining several one- and two-dimensional discrete ordinate calculations into a three-dimensional flux is sufficiently accurate that it does not account for the existing discrepancies observed between calculations and measurements in this facility

Supplementary neutron-flux calculations for the ORNL Pool Critical Assembly Pressure Vessel Facility

Energy Technology Data Exchange (ETDEWEB)

Maudlin, P.J.; Maerker, R.E.

1982-01-01

A three-dimensional Monte Carlo calculation using the MORSE code was performed to validate a procedure previously adopted in the ORNL discrete ordinate analysis of measurements made in the ORNL Pool Critical Assembly Pressure Vessel Facility. The results of these flux calculations agree, within statistical undertainties of about 5%, with those obtained from a discrete ordinate analysis employing the same procedure. This study therefore concludes that the procedure for combining several one- and two-dimensional discrete ordinate calculations into a three-dimensional flux is sufficiently accurate that it does not account for the existing discrepancies observed between calculations and measurements in this facility.

SNAP-3D: a three-dimensional neutron diffusion code

International Nuclear Information System (INIS)

McCallien, C.W.J.

1975-10-01

A preliminary report is presented describing the data requirements of a one- two- or three-dimensional multi-group diffusion code, SNAP-3D. This code is primarily intended for neutron diffusion calculations but it can also carry out gamma calculations if the diffuse approximation is accurate enough. It is suitable for fast and thermal reactor core calculations and for shield calculations. It is assumed the reader is familiar with the older, two-dimensional code SNAP and can refer to the report [TRG-Report-1990], describing it. The present report concentrates on the enhancements to SNAP that have been made to produce the three-dimensional version, SNAP-3D, and is intended to act a a guide on data preparation until a single, comprehensive report can be published. (author)

Comparison of inverse dynamics calculated by two- and three-dimensional models during walking

DEFF Research Database (Denmark)

Alkjaer, T; Simonsen, E B; Dyhre-Poulsen, P

2001-01-01

recorded the subjects as they walked across two force plates. The subjects were invited to approach a walking speed of 4.5 km/h. The ankle, knee and hip joint moments in the sagittal plane were calculated by 2D and 3D inverse dynamics analysis and compared. Despite the uniform walking speed (4.53 km....../h) and similar footwear, relatively large inter-individual variations were found in the joint moment patterns during the stance phase. The differences between individuals were present in both the 2D and 3D analysis. For the entire sample of subjects the overall time course pattern of the ankle, knee and hip...... the magnitude of the joint moments calculated by 2D and 3D inverse dynamics but the inter-individual variation was not affected by the different models. The simpler 2D model seems therefore appropriate for human gait analysis. However, comparisons of gait data from different studies are problematic...

Two-dimensional Cu2Si sheet: a promising electrode material for nanoscale electronics

Science.gov (United States)

Meng Yam, Kah; Guo, Na; Zhang, Chun

2018-06-01

Building electronic devices on top of two-dimensional (2D) materials has recently become one of most interesting topics in nanoelectronics. Finding high-performance 2D electrode materials is one central issue in 2D nanoelectronics. In the current study, based on first-principles calculations, we compare the electronic and transport properties of two nanoscale devices. One device consists of two single-atom-thick planar Cu2Si electrodes, and a nickel phthalocyanine (NiPc) molecule in the middle. The other device is made of often-used graphene electrodes and a NiPc molecule. Planer Cu2Si is a new type of 2D material that was recently predicted to exist and be stable under room temperature [11]. We found that at low bias voltages, the electric current through the Cu2Si–NiPc–Cu2Si junction is about three orders higher than that through graphene–NiPc–graphene. Detailed analysis shows that the surprisingly high conductivity of Cu2Si–NiPc–Cu2Si originates from the mixing of the Cu2Si state near Fermi energy and the highest occupied molecular orbital of NiPc. These results suggest that 2D Cu2Si may be an excellent candidate for electrode materials for future nanoscale devices.

Further development of the methodical instruments to calculate ground water movements at repository sites

International Nuclear Information System (INIS)

Arens, G.; Clauser, C.; Fein, E.; Karpinski, P.; Storck, R.

1990-06-01

In addition to the subsequent requirements concerning the Konrad plan approval procedure, other ground water and propagation calculations were also made. All available programs were used. Simple one- and two-dimensional models were considered for which an analytical solution exists. In some cases such analytical solutions are only approximate under certain conditions. By calculating such simple problems, the programs used were tested and verified, and the use of those programs was reviewed and documented. In addition to the finite-difference program SWIFT and the finite-element program CFEST, two other ground water and propagation programs were applied: 1) Finite-difference program MOL, two-dimensional propagation program for ground water flow; 2) SUTRA, two-dimensional hybrid finite-element and integrated finite-difference model for ground water flow and radionuclide migration. (orig./HP) [de

3D-Ising model as a string theory in three-dimensional euclidean space

International Nuclear Information System (INIS)

Sedrakyan, A.

1992-11-01

A three-dimensional string model is analyzed in the strong coupling regime. The contribution of surfaces with different topology to the partition function is essential. A set of corresponding models is discovered. Their critical indices, which depend on two integers (m,n) are calculated analytically. The critical indices of the three-dimensional Ising model should belong to this set. A possible connection with the chain of three dimensional lattice Pott's models is pointed out. (author) 22 refs.; 2 figs

Multitasking a three-dimensional Navier-Stokes algorithm on the Cray-2

Science.gov (United States)

Swisshelm, Julie M.

1989-01-01

A three-dimensional computational aerodynamics algorithm has been multitasked for efficient parallel execution on the Cray-2. It provides a means for examining the multitasking performance of a complete CFD application code. An embedded zonal multigrid scheme is used to solve the Reynolds-averaged Navier-Stokes equations for an internal flow model problem. The explicit nature of each component of the method allows a spatial partitioning of the computational domain to achieve a well-balanced task load for MIMD computers with vector-processing capability. Experiments have been conducted with both two- and three-dimensional multitasked cases. The best speedup attained by an individual task group was 3.54 on four processors of the Cray-2, while the entire solver yielded a speedup of 2.67 on four processors for the three-dimensional case. The multiprocessing efficiency of various types of computational tasks is examined, performance on two Cray-2s with different memory access speeds is compared, and extrapolation to larger problems is discussed.

JNC results of BFS-62-3A benchmark calculation (CRP: Phase 5)

International Nuclear Information System (INIS)

Ishikawa, M.

2004-01-01

The present work is the results of JNC, Japan, for the Phase 5 of IAEA CRP benchmark problem (BFS-62-3A critical experiment). Analytical Method of JNC is based on Nuclear Data Library JENDL-3.2; Group Constant Set JFS-3-J3.2R: 70-group, ABBN-type self-shielding factor table based on JENDL-3.2; Effective Cross-section - Current-weighted multigroup transport cross-section. Cell model for the BFS as-built tube and pellets was (Case 1) Homogeneous Model based on IPPE definition; (Case 2) Homogeneous atomic density equivalent to JNC's heterogeneous calculation only to cross-check the adjusted correction factors; (Case 3) Heterogeneous model based on JNC's evaluation, One-dimensional plate-stretch model with Tone's background cross-section method (CASUP code). Basic diffusion Calculation was done in 18-groups and three-dimensional Hex-Z model (by the CITATION code), with Isotropic diffusion coefficients (Case 1 and 2), and Benoist's anisotropic diffusion coefficients (Case 3). For sodium void reactivity, the exact perturbation theory was applied both to basic calculation and correction calculations, ultra-fine energy group correction - approx. 100,000 group constants below 50 keV, and ABBN-type 175 group constants with shielding factors above 50 keV. Transport theory and mesh size correction 18-group, was used for three-dimensional Hex-Z model (the MINIHEX code based on the S4-P0 transport method, which was developed by JNC. Effective delayed Neutron fraction in the reactivity scale was fixed at 0.00623 by IPPE evaluation. Analytical Results of criticality values and sodium void reactivity coefficient obtained by JNC are presented. JNC made a cross-check of the homogeneous model and the adjusted correction factors submitted by IPPE, and confirmed they are consistent. JNC standard system showed quite satisfactory analytical results for the criticality and the sodium void reactivity of BFS-62-3A experiment. JNC calculated the cross-section sensitivity coefficients of BFS

Kinetics of two-dimensional electron plasma, interacting with fluctuating potential

International Nuclear Information System (INIS)

Boiko, I.I.; Sirenko, Y.M.

1990-01-01

In this paper, from the first principles, after the fashion of Klimontovich, the authors derive quantum kinetic equation for electron gas, inhomogeneous in z-direction and homogeneous in XY-plane. Special attention is given to the systems with quasi-two-dimensional electron gas (2 DEG), which are widely explored now. Both interaction between the particles of 2 DEG (in general, of several sorts), and interaction with an external system (phonons, impurities, after change carries etc.) are considered. General theory is used to obtain energy and momentum balance equations and relaxation frequencies for 2 DEG in the basis of plane waves. The case of crossed electric and magnetic fields is also treated. As an illustration the problems of 2 DEG scattering on semibounded three-dimensional electron gas and on two-dimensional hole gas are considered; transverse conductivity of nondegenerate 2 DEG, scattered by impurities in ultraquantum magnetic field, is calculated

Qualities of Wigner function and its applications to one-dimensional infinite potential and one-dimensional harmonic oscillator

International Nuclear Information System (INIS)

Xu Hao; Shi Tianjun

2011-01-01

In this article,the qualities of Wigner function and the corresponding stationary perturbation theory are introduced and applied to one-dimensional infinite potential well and one-dimensional harmonic oscillator, and then the particular Wigner function of one-dimensional infinite potential well is specified and a special constriction effect in its pure state Wigner function is discovered, to which,simultaneously, a detailed and reasonable explanation is elaborated from the perspective of uncertainty principle. Ultimately, the amendment of Wigner function and energy of one-dimensional infinite potential well and one-dimensional harmonic oscillator under perturbation are calculated according to stationary phase space perturbation theory. (authors)

MRI of the lateral ankle ligaments: value of three-dimensional orientation

International Nuclear Information System (INIS)

Mayerhoefer, M.E.; Breitenseher, M.J.

2003-01-01

Purpose: To determine the three-dimensional orientation of the lateral ankle ligaments with MRI. Materials and Methods: Twenty healthy volunteers without previous injury to the ankle were included in the study. With the right ankle in the normal anatomic position stabilized in a splint, coronal T2-weighted spin-echo sequences (TSE) were obtained. The three-dimensional orientation was determined by placing paths through the ligaments and by measuring the angles between corresponding tangents and the three main imaging planes. Results: Using the calculated angles, full-length visualization of the lateral ligaments of the ankle was achieved. The angles deviating from the axial imaging plane were 18.0 degrees for the anterior talofibular ligament, 52.3 degrees for the calcaneofibular ligament and 28.2 degrees for the posterior talofibular ligament. Conclusion: MRI enables the exact determination of the three-dimensional orientation of the lateral ankle ligaments. Orienting the imaging planes according to the calculated angular deviation allows the full-length visualization of the ligaments and is the basis for optimal imaging of the lateral ankle ligaments. (orig.) [de

Three-dimensional isotropic T2-weighted cervical MRI at 3 T: Comparison with two-dimensional T2-weighted sequences

International Nuclear Information System (INIS)

Kwon, J.W.; Yoon, Y.C.; Choi, S.-H.

2012-01-01

Aim: To compare three-dimensional (3D) isotropic T2-weighted magnetic resonance imaging (MRI) sequences and reformation with two-dimensional (2D) T2-weighted sequences regarding image quality of the cervical spine at 3 T. Materials and methods: A phantom study was performed using a water-filled cylinder. The signal-to-noise and image homogeneity were evaluated. Fourteen (n = 14) volunteers were examined at 3 T using 3D isotropic T2-weighted sagittal and conventional 2D T2-weighted sagittal, axial, and oblique sagittal MRI. Multiplanar reformation (MPR) of the 3D T2-weighted sagittal dataset was performed simultaneously with image evaluation. In addition to artefact assessment, the visibility of anatomical structures in the 3D and 2D sequences was qualitatively assessed by two radiologists independently. Cohen’s kappa and Wilcoxon signed rank test were used for the statistical analysis. Result: The 3D isotropic T2-weighted sequence resulted in the highest signal-to-noise ratio (SNR) and lowest non-uniformity (NU) among the sequences in the phantom study. Quantitative evaluation revealed lower NU values of the cerebrospinal fluid (CSF) and muscles in 2D T2-weighted sagittal sequences compared to the 3D volume isotropic turbo spin-echo acquisition (VISTA) sequence. The other NU values revealed no statistically significant difference between the 2D turbo spin-echo (TSE) and 3D VISTA sequences (0.059 < p < 0.959). 3D VISTA images showed significantly fewer CSF flow artefacts (p < 0.001) and better delineated intradural nerve rootlets (p = 0.001) and neural foramina (p = 0.016) compared to 2D sequences. Conclusion: A 3D T2 weighted sequence is superior to conventional 2D sequences for the delineation of intradural nerve rootlets and neural foramina and is less affected by CSF flow artefacts.

ORIGEN2 calculations supporting TRIGA irradiated fuel data package

Energy Technology Data Exchange (ETDEWEB)

Schmittroth, F.A.

1996-09-20

ORIGEN2 calculations were performed for TRIGA spent fuel elements from the Hanford Neutron Radiography Facility. The calculations support storage and disposal and results include mass, activity,and decay heat. Comparisons with underwater dose-rate measurements were used to confirm and adjust the calculations.

2-dimensional numerical modeling of active magnetic regeneration

DEFF Research Database (Denmark)

Nielsen, Kaspar Kirstein; Pryds, Nini; Smith, Anders

2009-01-01

Various aspects of numerical modeling of Active Magnetic Regeneration (AMR) are presented. Using a 2-dimensional numerical model for solving the unsteady heat transfer equations for the AMR system, a range of physical effects on both idealized and non-idealized AMR are investigated. The modeled...

Verification of the three-dimensional FLAME code

International Nuclear Information System (INIS)

Mays, C.W.

1976-08-01

FLAME calculations are compared with operating data from Oconee Unit 1 and with two independent three-dimensional PDQ07 calculations for a feed-and-bleed plant containing lumped burnable poison. The Oconee 1 comparisons consider both steady-state and transient data. The steady-state calculations are compared with operating data from two cycles of operation. The comparisons with PDQ07 calculations are for a design transient. Direct comparisons are made between calculations and measurements for the Oconee 1 analyses. No uncertainty is applied to measured power densities. The difference in measured and calculated total peak for 95% of the assemblies considered in these comparisons is less than 5.3%. Based on these analyses, it is concluded that FLAME can calculate the total peak to within 5.3% for both steady-state and transient plant conditions. The maximum deviation in the total peak calculated by FLAME and one of the PDQ07 calculations is 5.6%. The maximum deviation with the other PDQ07 calculation is 2.5%. It is concluded that the FLAME calculations gave the most conservative results of the three

Calculations in the Wheeler-Feynman absorber theory of radiation

International Nuclear Information System (INIS)

Balaji, K.S.

1986-01-01

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

TRIGA fuel element burnup determination by measurement and calculation

International Nuclear Information System (INIS)

Zagar, T.; Ravnik, M.; Persic, A.; Jeraj, R.

2000-01-01

To estimate the accuracy of the fuel element burnup calculation different factors influencing the calculation were studied. To cover different aspects of burnup calculations, two in-house developed computer codes were used in calculations. The first (TRIGAP) is based on a one-dimensional two-group diffusion approximation, and the second (TRIGLAV) is based on a two-dimensional four-group diffusion equation. Both codes use WIMSD program with different libraries forunit-cell cross section data calculation. The burnup accumulated during the operating history of the TRIGA reactor at Josef Stefan Institute was calculated for all fuel elements. Elements used in the core during this period were standard SS 8.5% fuel elements, standard SS 12% fuel elements and highly enriched FLIP fuel elements. During the considerable period of operational history, FLIP and standard fuel elements were used simultaneously in mixed cores. (authors)

The (2+1)-dimensional nonisospectral relativistic Toda hierarchy related to the generalized discrete Painleve hierarchy

International Nuclear Information System (INIS)

Zhu Zuonong

2007-01-01

In this paper, we will concentrate on the topic of integrable discrete hierarchies in 2+1 dimensions, and their connection with discrete Painleve hierarchies. By considering a (2+1)-dimensional nonisospectral discrete linear problem, two new (2+1)-dimensional nonisospectral integrable lattice hierarchies-the 2+1 nonisospectral relativistic Toda lattice hierarchy and the 2+1 nonisospectral negative relativistic Toda lattice hierarchy-are constructed. It is shown that the reductions of the two new 2+1 nonisospectral lattice hierarchies lead to the (2+1)-dimensional nonisospectral Volterra lattice hierarchy and the (2+1)-dimensional nonisospectral negative Volterra lattice hierarchy. We also obtain two new (1+1)-dimensional nonisospectral integrable lattice hierarchies and two new ordinary difference hierarchies which are direct reductions of the two 2+1 nonisospectral integrable lattice hierarchies. One of the two difference hierarchies yields our previously obtained generalized discrete first Painleve (dP I ) hierarchy and another one yields a generalized alternative discrete second Painleve (alt-dP II ) hierarchy

3-D flux distribution and criticality calculation of TRIGA Mark-II

International Nuclear Information System (INIS)

Can, B.

1982-01-01

In this work, the static calculation of the (I.T.U. TRIGA Mark-II) flux distribution has been made. The three dimensional, r-θ-z, representation of the core has been used. In this representation, for different configuration, the flux distribution has been calculated depending on two group theory. The thermal-hydraulics, the poisoning effects have been ignored. The calculations have been made by using the three dimensional and multigroup code CAN. (author)

Interrelated Dimensional Chains in Predicting Accuracy of Turbine Wheel Assembly Parameters

Science.gov (United States)

Yanyukina, M. V.; Bolotov, M. A.; Ruzanov, N. V.

2018-03-01

The working capacity of any device primarily depends on the assembly accuracy which, in its turn, is determined by the quality of each part manufactured, i.e., the degree of conformity between final geometrical parameters and the set ones. However, the assembly accuracy depends not only on a qualitative manufacturing process but also on the assembly process correctness. In this connection, there were preliminary calculations of assembly stages in terms of conformity to real geometrical parameters with their permissible values. This task is performed by means of the calculation of dimensional chains. The calculation of interrelated dimensional chains in the aircraft industry requires particular attention. The article considers the issues of dimensional chain calculation modelling by the example of the turbine wheel assembly process. The authors described the solution algorithm in terms of mathematical statistics implemented in Matlab. The paper demonstrated the results of a dimensional chain calculation for a turbine wheel in relation to the draw of turbine blades to the shroud ring diameter. Besides, the article provides the information on the influence of a geometrical parameter tolerance for the dimensional chain link elements on a closing one.

DRAGON 3.05D, Reactor Cell Calculation System with Burnup

International Nuclear Information System (INIS)

2007-01-01

1 - Description of program or function: The computer code DRAGON contains a collection of models that can simulate the neutron behavior of a unit cell or a fuel assembly in a nuclear reactor. It includes all of the functions that characterize a lattice cell code, namely: the interpolation of microscopic cross sections supplied by means of standard libraries; resonance self-shielding calculations in multidimensional geometries; multigroup and multidimensional neutron flux calculations that can take into account neutron leakage; transport-transport or transport-diffusion equivalence calculations as well as editing of condensed and homogenized nuclear properties for reactor calculations; and finally isotopic depletion calculations. 2 - Methods: The code DRAGON contains a multigroup flux solver conceived that can use a various algorithms to solve the neutron transport equation for the spatial and angular distribution of the flux. Each of these algorithms is presented in the form of a one-group solution procedure where the contributions from other energy groups are considered as sources. The current release of DRAGON contains five such algorithms. The JPM option that solves the integral transport equation using the J+- method, (interface current method applied to homogeneous blocks); the SYBIL option that solves the integral transport equation using the collision probability method for simple one dimensional (1-D) or two dimensional (2-D) geometries and the interface current method for 2-D Cartesian or hexagonal assemblies; the EXCELL/NXT option to solve the integral transport equation using the collision probability method for more general 2-D geometries and for three dimensional (3-D) assemblies; the MOCC option to solve the transport equation using the method of cyclic characteristics in 2-D Cartesian, and finally the MCU option to solve the transport equation using the method of characteristics (non cyclic) for 3-D Cartesian geometries. The execution of DRAGON is

Effect of cosine current approximation in lattice cell calculations in cylindrical geometry

International Nuclear Information System (INIS)

Mohanakrishnan, P.

1978-01-01

It is found that one-dimensional cylindrical geometry reactor lattice cell calculations using cosine angular current approximation at spatial mesh interfaces give results surprisingly close to the results of accurate neutron transport calculations as well as experimental measurements. This is especially true for tight light water moderated lattices. Reasons for this close agreement are investigated here. By re-examining the effects of reflective and white cell boundary conditions in these calculations it is concluded that one major reason is the use of white boundary condition necessitated by the approximation of the two-dimensional reactor lattice cell by a one-dimensional one. (orig.) [de

Time-dependent Flow and Transport Calculations for Project Opalinus Clay (Entsorgungsnachweis)

International Nuclear Information System (INIS)

Kosakowski, G.

2004-07-01

This report describes two specific assessment cases used in the safety assessment for a proposed deep geological repository for spent fuel, high level waste and long-lived intermediate-level waste, sited in the Opalinus Clay of the Zuercher Weinland in northern Switzerland (Project Entsorgungsnachweis, NAG RA, 2002d). In this study the influence of time dependent flow processes on the radionuclide transport in the geosphere is investigated. In the Opalinus Clay diffusion dominates the transport of radionuclides, but processes exist that can locally increase the importance of the advective transport for some time. Two important cases were investigated: (1) glaciation-induced flow due to an additional overburden in the form of an ice shield of up to 400 m thickness and (2) fluid flow driven by tunnel convergence. For the calculations the code FRAC3DVS (Therrien and Sudicky, 1996) was used. FRAC3DVS solves the three-dimensional flow and transport equation in porous and fractured media. For the case of glaciation-induced flow (1) a two-dimensional reference model without glaciations was calculated. During the glaciations the geosphere release-rates are up to a factor of about 1.7 higher compared to the reference model. The influence of glaciations on the transport of cations or neutral species is less than for anions, since the importance of the advective transport for anions is higher due to the lower accessible porosity for anions. The increase in the release rates during glaciations is lower for sorbing compared to non-sorbing radionuclides. The influence of the tunnel convergence (2) on the transport of radionuclides in the geosphere is very small. Due to the higher source term the geosphere release rates are slightly higher if tunnel convergence is considered. In addition to the two assessment cases this report investigates the applicability of the one-dimensional approximation for modelling transport through the Opalinus Clay. For the reference case of the safety

Source term calculations - Ringhals 2 PWR. Interim report

Energy Technology Data Exchange (ETDEWEB)

Johansson, Lise-Lotte

1998-03-01

This project was performed within the fifth and final phase of sub-project RAK-2.1 of the Nordic Co-operative Reactor Safety Program, NKS. RAK-2.1 has also included studies of reflooding of degraded core, recriticality and late phase melt progression. Earlier source term calculations for Swedish nuclear power plants are based on the integral code MAAP. A need was recognised to compare these calculations with calculations done with mechanistic codes. In the present work SCDAP/RELAP5 and CONTAIN were used. Only limited results could be obtained within the frame of RAK-2.1, since many problems were encountered using the SCDAP/RELAP5 code. The main obstacle was the extremely long execution times of the MOD3.1 version, but also some dubious fission product calculations. However, some interesting results were obtained for the studied sequence, a total loss of AC power. The report describes the modelling approach for SCDAP/RELAP5 and CONTAIN, and discusses results for the transient including the event of a surge line creep rupture. The study will probably be completed later, providing that an improved SCDAP/RELAP5 code version becomes available 8 refs, 16 figs, 5 tabs

Polytypism and unexpected strong interlayer coupling in two-dimensional layered ReS2

Science.gov (United States)

Qiao, Xiao-Fen; Wu, Jiang-Bin; Zhou, Linwei; Qiao, Jingsi; Shi, Wei; Chen, Tao; Zhang, Xin; Zhang, Jun; Ji, Wei; Tan, Ping-Heng

2016-04-01

Anisotropic two-dimensional (2D) van der Waals (vdW) layered materials, with both scientific interest and application potential, offer one more dimension than isotropic 2D materials to tune their physical properties. Various physical properties of 2D multi-layer materials are modulated by varying their stacking orders owing to significant interlayer vdW coupling. Multilayer rhenium disulfide (ReS2), a representative anisotropic 2D material, was expected to be randomly stacked and lack interlayer coupling. Here, we demonstrate two stable stacking orders, namely isotropic-like (IS) and anisotropic-like (AI) N layer (NL, N > 1) ReS2 are revealed by ultralow- and high-frequency Raman spectroscopy, photoluminescence and first-principles density functional theory calculation. Two interlayer shear modes are observed in AI-NL-ReS2 while only one shear mode appears in IS-NL-ReS2, suggesting anisotropic- and isotropic-like stacking orders in IS- and AI-NL-ReS2, respectively. This explicit difference in the observed frequencies identifies an unexpected strong interlayer coupling in IS- and AI-NL-ReS2. Quantitatively, the force constants of them are found to be around 55-90% of those of multilayer MoS2. The revealed strong interlayer coupling and polytypism in multi-layer ReS2 may stimulate future studies on engineering physical properties of other anisotropic 2D materials by stacking orders.Anisotropic two-dimensional (2D) van der Waals (vdW) layered materials, with both scientific interest and application potential, offer one more dimension than isotropic 2D materials to tune their physical properties. Various physical properties of 2D multi-layer materials are modulated by varying their stacking orders owing to significant interlayer vdW coupling. Multilayer rhenium disulfide (ReS2), a representative anisotropic 2D material, was expected to be randomly stacked and lack interlayer coupling. Here, we demonstrate two stable stacking orders, namely isotropic-like (IS) and

Preliminary results of the seventh three-dimensional AER dynamic benchmark problem calculation. Solution with DYN3D and RELAP5-3D codes

International Nuclear Information System (INIS)

Bencik, M.; Hadek, J.

2011-01-01

The paper gives a brief survey of the seventh three-dimensional AER dynamic benchmark calculation results received with the codes DYN3D and RELAP5-3D at Nuclear Research Institute Rez. This benchmark was defined at the twentieth AER Symposium in Hanassari (Finland). It is focused on investigation of transient behaviour in a WWER-440 nuclear power plant. Its initiating event is opening of the main isolation valve and re-connection of the loop with its main circulation pump in operation. The WWER-440 plant is at the end of the first fuel cycle and in hot full power conditions. Stationary and burnup calculations were performed with the code DYN3D. Transient calculation was made with the system code RELAP5-3D. The two-group homogenized cross sections library HELGD05 created by HELIOS code was used for the generation of reactor core neutronic parameters. The detailed six loops model of NPP Dukovany was adopted for the seventh AER dynamic benchmark purposes. The RELAP5-3D full core neutronic model was coupled with 49 core thermal-hydraulic channels and 8 reflector channels connected with the three-dimensional model of the reactor vessel. The detailed nodalization of reactor downcomer, lower and upper plenum was used. Mixing in lower and upper plenum was simulated. The first part of paper contains a brief characteristic of RELAP5-3D system code and a short description of NPP input deck and reactor core model. The second part shows the time dependencies of important global and local parameters. (Authors)

Dimensional reduction in anomaly mediation

International Nuclear Information System (INIS)

Boyda, Ed; Murayama, Hitoshi; Pierce, Aaron

2002-01-01

We offer a guide to dimensional reduction in theories with anomaly-mediated supersymmetry breaking. Evanescent operators proportional to ε arise in the bare Lagrangian when it is reduced from d=4 to d=4-2ε dimensions. In the course of a detailed diagrammatic calculation, we show that inclusion of these operators is crucial. The evanescent operators conspire to drive the supersymmetry-breaking parameters along anomaly-mediation trajectories across heavy particle thresholds, guaranteeing the ultraviolet insensitivity

Neutron radiography imaging with 2-dimensional photon counting method and its problems

International Nuclear Information System (INIS)

Ikeda, Y.; Kobayashi, H.; Niwa, T.; Kataoka, T.

1988-01-01

A ultra sensitive neutron imaging system has been deviced with a 2-dimensional photon counting camara (ARGUS 100). The imaging system is composed by a 2-dimensional single photon counting tube and a low background vidicon followed with an image processing unit and frame memories. By using the imaging system, electronic neutron radiography (NTV) has been possible under the neutron flux less than 3 x 10 4 n/cm 2 ·s. (author)

Generalized perturbation theory using two-dimensional, discrete ordinates transport theory

International Nuclear Information System (INIS)

Childs, R.L.

1979-01-01

Perturbation theory for changes in linear and bilinear functionals of the forward and adjoint fluxes in a critical reactor has been implemented using two-dimensional discrete ordinates transport theory. The computer program DOT IV was modified to calculate the generalized functions Λ and Λ*. Demonstration calculations were performed for changes in a reaction-rate ratio and a reactivity worth caused by system perturbations. The perturbation theory predictions agreed with direct calculations to within about 2%. A method has been developed for calculating higher lambda eigenvalues and eigenfunctions using techniques similar to those developed for generalized functions. Demonstration calculations have been performed to obtain these eigenfunctions

Omnidirectional photonic band gap in magnetron sputtered TiO{sub 2}/SiO{sub 2} one dimensional photonic crystal

Energy Technology Data Exchange (ETDEWEB)

Jena, S., E-mail: shuvendujena9@gmail.com [Atomic & Molecular Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085 (India); Tokas, R.B.; Sarkar, P. [Atomic & Molecular Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085 (India); Misal, J.S.; Maidul Haque, S.; Rao, K.D. [Photonics & Nanotechnology Section, BARC-Vizag, Autonagar, Atomic & Molecular Physics Division, Bhabha Atomic Research Centre facility, Visakhapatnam 530 012 (India); Thakur, S.; Sahoo, N.K. [Atomic & Molecular Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085 (India)

2016-01-29

One dimensional photonic crystal (1DPC) of TiO{sub 2}/SiO{sub 2} multilayer has been fabricated by sequential asymmetric bipolar pulsed dc magnetron sputtering of TiO{sub 2} and radio frequency magnetron sputtering of SiO{sub 2} to achieve wide omnidirectional photonic band in the visible region. The microstructure and optical response of the TiO{sub 2}/SiO{sub 2} photonic crystal have been characterized by atomic force microscopy, scanning electron microscopy and spectrophotometry respectively. The surface of the photonic crystal is very smooth having surface roughness of 2.6 nm. Reflection and transmission spectra have been measured in the wavelength range 300 to 1000 nm for both transverse electric and transverse magnetic waves. Wide high reflection photonic band gap (∆ λ = 245 nm) in the visible and near infrared regions (592–837 nm) at normal incidence has been achieved. The measured photonic band gap (PBG) is found well matching with the calculated photonic band gap of an infinite 1DPC. The experimentally observed omnidirectional photonic band 592–668 nm (∆ λ = 76 nm) in the visible region with band to mid-band ratio ∆ λ/λ = 12% for reflectivity R > 99% over the incident angle range of 0°–70° is found almost matching with the calculated omnidirectional PBG. The omnidirectional reflection band is found much wider as compared to the values reported in literature so far in the visible region for TiO{sub 2}/SiO{sub 2} periodic photonic crystal. - Highlights: • TiO{sub 2}/SiO{sub 2} 1DPC has been fabricated using magnetron sputtering technique. • Experimental optical response is found good agreement with simulation results. • Wide omnidirectional photonic band in the visible spectrum has been achieved.

Thermohydraulic calculations of PWR primary circuits

International Nuclear Information System (INIS)

Botelho, D.A.

1984-01-01

Some mathematical and numerical models from Retran computer codes aiming to simulate reactor transients, are presented. The equations used for calculating one-dimensional flow are integrated using mathematical methods from Flash code, with steam code to correlate the variables from thermodynamic state. The algorithm obtained was used for calculating a PWR reactor. (E.G.) [pt

The Wilson loop expectation values in 2-and 3-dimensional SU(2) LGT

International Nuclear Information System (INIS)

Li Zhibing; Zheng Weihong; Guo Shuohong

1989-01-01

An improved Monte Carlo scheme is applied to the computation of expectation values of nxm Wilson loops in both 2-and 3-dimensional SU(2) lattice gauge theories. The results are compared with those simulated by the discrete group Y 120 and the exact results in two dimensions

Lifshitz anomalies, Ward identities and split dimensional regularization

Energy Technology Data Exchange (ETDEWEB)

Arav, Igal; Oz, Yaron; Raviv-Moshe, Avia [Raymond and Beverly Sackler School of Physics and Astronomy, Tel-Aviv University,55 Haim Levanon street, Tel-Aviv, 69978 (Israel)

2017-03-16

We analyze the structure of the stress-energy tensor correlation functions in Lifshitz field theories and construct the corresponding anomalous Ward identities. We develop a framework for calculating the anomaly coefficients that employs a split dimensional regularization and the pole residues. We demonstrate the procedure by calculating the free scalar Lifshitz scale anomalies in 2+1 spacetime dimensions. We find that the analysis of the regularization dependent trivial terms requires a curved spacetime description without a foliation structure. We discuss potential ambiguities in Lifshitz scale anomaly definitions.

Lifshitz anomalies, Ward identities and split dimensional regularization

International Nuclear Information System (INIS)

Arav, Igal; Oz, Yaron; Raviv-Moshe, Avia

2017-01-01

We analyze the structure of the stress-energy tensor correlation functions in Lifshitz field theories and construct the corresponding anomalous Ward identities. We develop a framework for calculating the anomaly coefficients that employs a split dimensional regularization and the pole residues. We demonstrate the procedure by calculating the free scalar Lifshitz scale anomalies in 2+1 spacetime dimensions. We find that the analysis of the regularization dependent trivial terms requires a curved spacetime description without a foliation structure. We discuss potential ambiguities in Lifshitz scale anomaly definitions.

Finite-dimensional representations of the quantum superalgebra Uq[gl(2/2)] II: Nontypical representations at generic q

International Nuclear Information System (INIS)

Nguyen Anh Ky; Stoilova, N.I.

1994-11-01

The construction approach proposed in the previous paper Ref.1 allows us there and in the present paper to construct at generic deformation parameter q all finite-dimensional representations of the quantum Lie superalgebra U q [gl(2/2)]. The finite-dimensional U q [gl(2/2)]-modules W q constructed in Ref.1 are either irreducible or indecomposable. If a module W q is indecomposable, i.e. when the condition (4.41) in Ref.1 does not hold, there exists an invariant maximal submodule of W q , to say I q k , such that the factor-representation in the factor-module W q /I q k is irreducible and called nontypical. Here, in this paper, indecomposable representations and nontypical finite-dimensional representations of the quantum Lie superalgebra U q [gl(2/2)] are considered and classified as their module structures are analyzed and the matrix elements of all nontypical representations are written down explicitly. (author). 23 refs

Experimental validation for combustion analysis of GOTHIC code in 2-dimensional combustion chamber

International Nuclear Information System (INIS)

Lee, J. W.; Yang, S. Y.; Park, K. C.; Jung, S. H.

2002-01-01

In this study, the prediction capability of GOTHIC code for hydrogen combustion phenomena was validated with the results of two-dimensional premixed hydrogen combustion experiment executed by Seoul National University. The experimental chamber has about 24 liter free volume (1x0.024x1 m 3 ) and 2-dimensional rectangular shape. The test were preformed with 10% hydrogen/air gas mixture and conducted with combination of two igniter positions (top center, top corner) and two boundary conditions (bottom full open, bottom right half open). Using the lumped parameter and mechanistic combustion model in GOTHIC code, the SNU experiments were simulated under the same conditions. The GOTHIC code prediction of the hydrogen combustion phenomena did not compare well with the experimental results. In case of lumped parameter simulation, the combustion time was predicted appropriately. But any other local information related combustion phenomena could not be obtained. In case of mechanistic combustion analysis, the physical combustion phenomena of gas mixture were not matched experimental ones. In boundary open cases, the GOTHIC predicted very long combustion time and the flame front propagation could not simulate appropriately. Though GOTHIC showed flame propagation phenomenon in adiabatic calculation, the induction time of combustion was still very long compare with experimental results. Also, it was found that the combustion model of GOTHIC code had some weak points in low concentration of hydrogen combustion simulation

Three-dimensional observation of TiO2 nanostructures by electron tomography

KAUST Repository

Suh, Young Joon

2013-03-01

Three-dimensional nanostructures of TiO2 related materials including nanotubes, electron acceptor materials in hybrid polymer solar cells, and working electrodes of dye sensitized solar cells (DSSCs) were visualized by electron tomography as well as TEM micrographs. The regions on the wall of TiO2 nanotubes where the streptavidins were attached were elucidated by electron tomogram analysis. The coverage of TiO2 nanotubes by streptavidin was also investigated. The TiO2 nanostructures in hybrid polymer solar cells made by sol-gel and atomic layer deposition (ALD) methods and the morphologies of pores between TiO2 particles in DSSCs were also observed by reconstructed three-dimensional images made by electron tomography. © 2012 Elsevier Ltd.

Raman Scattering from Higgs Mode Oscillations in the Two-Dimensional Antiferromagnet Ca_{2}RuO_{4}.

Science.gov (United States)

Souliou, Sofia-Michaela; Chaloupka, Jiří; Khaliullin, Giniyat; Ryu, Gihun; Jain, Anil; Kim, B J; Le Tacon, Matthieu; Keimer, Bernhard

2017-08-11

We present and analyze Raman spectra of the Mott insulator Ca_{2}RuO_{4}, whose quasi-two-dimensional antiferromagnetic order has been described as a condensate of low-lying spin-orbit excitons with angular momentum J_{eff}=1. In the A_{g} polarization geometry, the amplitude (Higgs) mode of the spin-orbit condensate is directly probed in the scalar channel, thus avoiding infrared-singular magnon contributions. In the B_{1g} geometry, we observe a single-magnon peak as well as two-magnon and two-Higgs excitations. Model calculations using exact diagonalization quantitatively agree with the observations. Together with recent neutron scattering data, our study provides strong evidence for excitonic magnetism in Ca_{2}RuO_{4} and points out new perspectives for research on the Higgs mode in two dimensions.

SU(1,2) invariance in two-dimensional oscillator

Energy Technology Data Exchange (ETDEWEB)

Krivonos, Sergey [Bogoliubov Laboratory of Theoretical Physics,Joint Institute for Nuclear Research, 141980 Dubna (Russian Federation); Nersessian, Armen [Yerevan State University,1 Alex Manoogian St., Yerevan, 0025 (Armenia); Tomsk Polytechnic University,Lenin Ave. 30, 634050 Tomsk (Russian Federation)

2017-02-01

Performing the Hamiltonian analysis we explicitly established the canonical equivalence of the deformed oscillator, constructed in arXiv:1607.03756, with the ordinary one. As an immediate consequence, we proved that the SU(1,2) symmetry is the dynamical symmetry of the ordinary two-dimensional oscillator. The characteristic feature of this SU(1,2) symmetry is a non-polynomial structure of its generators written in terms of the oscillator variables.

A three dimensional model of a vane rheometer

International Nuclear Information System (INIS)

Nazari, Behzad; Moghaddam, Ramin Heidari; Bousfield, Douglas

2013-01-01

Highlights: • FEM was used to calculate the isothermal flow parameters in a vane geometry. • Velocity, pressure and then stress fields were obtained. • Using total stress, shaft torque was calculated to compare with experimental data. • A modified cell Reynolds number and power number were used to study flow pattern. • A comparison between 2D and 3D modeling was done based on calculated torques. -- Abstract: Vane type geometries are often used in rheometers to avoid slippage between the sample and the fixtures. While yield stress and other rheological properties can be obtained with this geometry, a complete analysis of this complex flow field is lacking in the literature. In this work, a finite element method is used to calculate the isothermal flow parameters in a vane geometry. The method solves the mass and momentum continuity equations to obtain velocity, pressure and then stress fields. Using the total stress numerical data, we calculated the torque applied on solid surfaces. The validity of the computational model was established by comparing the results to experimental results of shaft torque at different angular velocities. The conditions where inertial terms become important and the linear relationship between torque and stress are quantified with dimensionless groups. The accuracy of a two dimensional analysis is compared to the three dimensional results

Determination of the burn-up of TRIGA fuel elements by calculation with new TRIGLAV program

International Nuclear Information System (INIS)

Zagar, T.; Ravnik, M.

1996-01-01

The results of fuel element burn-up calculations with new TRIGLAV program are presented. TRIGLAV program uses two dimensional model. Results of calculation are compared to results calculated with program, which uses one dimensional model. The results of fuel element burn-up measurements with reactivity method are presented and compared with the calculated results. (author)

Criticality calculations for homogeneous mixtures of uranium and plutonium

International Nuclear Information System (INIS)

Spiegelberg, R. de S.H.

1981-05-01

Critical parameters were calculated using the one-dimensional multigroup transport theory. Calculations have been performed for water mixture of uranium metal and uranium oxides and plutonium nitrates to determine the dimensions of simple critical geometries (sphere and cylinder). The results of the calculations were plotted showing critical parameters (volume, radius or critical mass). The critical values obtained in Handbuch zur Kritikalitat were used to compare with critical parameters. A sensitivity study for the influences of mesh space size, multigroup structure and order of the S sub(n) approximation on the critical radius was carried out. The GAMTEC-II code was used to generate multigroup cross sections data. Critical radius were calculated using the one-dimensional multigroup transport code DTF-IV. (Author) [pt

SARTEMP2 - A computer program to calculate power and temperatures in a transport flask during a criticality accident

International Nuclear Information System (INIS)

Shaw, P.M.

1983-04-01

The computer code SARTEMP2, an extended version of the original SARTEMP program, which calculates the power and temperatures in a transport flask during a hypothetical criticality accident is described. The accident arises, it is assumed, during the refilling of the flask with water, bringing the system to delayed critical. As the water level continues to rise, reactivity is added causing the power to rise, and thus temperatures in the fuel, clad and water to increase. The point kinetics equations are coupled to the one-dimensional heat conduction equation. The model used, the method of solution of the equations and the input data required are given. (author)

MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO{sup +}(H{sub 2}O) cluster using accurate potential energy and dipole moment surfaces

Energy Technology Data Exchange (ETDEWEB)

Homayoon, Zahra, E-mail: zhomayo@emory.edu [Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322 (United States)

2014-09-28

A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO{sup +}(H{sub 2}O) cluster is reported. The PES is based on fitting of roughly 32 000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO{sup +}(H{sub 2}O) and NO{sup +}(D{sub 2}O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO{sup +}(H{sub 2}O) and NO{sup +}(D{sub 2}O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO{sup +}(H{sub 2}O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water “antisymmetric” stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

Four-dimensional dose evaluation using deformable image registration in radiotherapy for liver cancer

Energy Technology Data Exchange (ETDEWEB)

Hoon Jung, Sang; Min Yoon, Sang; Ho Park, Sung; Cho, Byungchul; Won Park, Jae; Jung, Jinhong; Park, Jin-hong; Hoon Kim, Jong; Do Ahn, Seung [Departments of Radiation Oncology, Asan Medical Center, University of Ulsan College of Medicine, 88, Olympic-ro 43-gil, Songpa-gu, Seoul 138-736 (Korea, Republic of)

2013-01-15

Purpose: In order to evaluate the dosimetric impact of respiratory motion on the dose delivered to the target volume and critical organs during free-breathing radiotherapy, a four-dimensional dose was evaluated using deformable image registration (DIR). Methods: Four-dimensional computed tomography (4DCT) images were acquired for 11 patients who were treated for liver cancer. Internal target volume-based treatment planning and dose calculation (3D dose) were performed using the end-exhalation phase images. The four-dimensional dose (4D dose) was calculated based on DIR of all phase images from 4DCT to the planned image. Dosimetric parameters from the 4D dose, were calculated and compared with those from the 3D dose. Results: There was no significant change of the dosimetric parameters for gross tumor volume (p > 0.05). The increase D{sub mean} and generalized equivalent uniform dose (gEUD) for liver were by 3.1%{+-} 3.3% (p= 0.003) and 2.8%{+-} 3.3% (p= 0.008), respectively, and for duodenum, they were decreased by 15.7%{+-} 11.2% (p= 0.003) and 15.1%{+-} 11.0% (p= 0.003), respectively. The D{sub max} and gEUD for stomach was decreased by 5.3%{+-} 5.8% (p= 0.003) and 9.7%{+-} 8.7% (p= 0.003), respectively. The D{sub max} and gEUD for right kidney was decreased by 11.2%{+-} 16.2% (p= 0.003) and 14.9%{+-} 16.8% (p= 0.005), respectively. For left kidney, D{sub max} and gEUD were decreased by 11.4%{+-} 11.0% (p= 0.003) and 12.8%{+-} 12.1% (p= 0.005), respectively. The NTCP values for duodenum and stomach were decreased by 8.4%{+-} 5.8% (p= 0.003) and 17.2%{+-} 13.7% (p= 0.003), respectively. Conclusions: The four-dimensional dose with a more realistic dose calculation accounting for respiratory motion revealed no significant difference in target coverage and potentially significant change in the physical and biological dosimetric parameters in normal organs during free-breathing treatment.

Gravitational anomalies and one-dimensional behavior of black holes

Energy Technology Data Exchange (ETDEWEB)

Majhi, Bibhas Ranjan [Indian Institute of Technology Guwahati, Department of Physics, Guwahati, Assam (India)

2015-12-15

It has been pointed out by Bekenstein and Mayo that the behavior of the black hole's entropy or information flow is similar to information flow through one-dimensional channel. Here I analyze the same issue with the use of gravitational anomalies. The rate of the entropy change (S) and the power (P) of the Hawking emission are calculated from the relevant components of the anomalous stress tensor under the Unruh vacuum condition. I show that the dependence of S on the power is S ∝ P{sup 1/2}, which is identical to that for the information flow in a one-dimensional system. This is established by using the (1+1)-dimensional gravitational anomalies first. Then the fact is further bolstered by considering the (1+3)-dimensional gravitational anomalies. It is found that, in the former case, the proportionality constant is exactly identical to the one-dimensional situation, known as Pendry's formula, while in the latter situation its value decreases. (orig.)

User's manual for DYNA2D: an explicit two-dimensional hydrodynamic finite-element code with interactive rezoning

Energy Technology Data Exchange (ETDEWEB)

Hallquist, J.O.

1982-02-01

This revised report provides an updated user's manual for DYNA2D, an explicit two-dimensional axisymmetric and plane strain finite element code for analyzing the large deformation dynamic and hydrodynamic response of inelastic solids. A contact-impact algorithm permits gaps and sliding along material interfaces. By a specialization of this algorithm, such interfaces can be rigidly tied to admit variable zoning without the need of transition regions. Spatial discretization is achieved by the use of 4-node solid elements, and the equations-of motion are integrated by the central difference method. An interactive rezoner eliminates the need to terminate the calculation when the mesh becomes too distorted. Rather, the mesh can be rezoned and the calculation continued. The command structure for the rezoner is described and illustrated by an example.