National Library of Energy BETA

Sample records for monochromator vls-pgm calculated

  1. Mirror monochromator

    SciTech Connect (OSTI)

    Mankos, Marian; Shadman, Khashayar

    2014-12-02

    In this SBIR project, Electron Optica, Inc. (EOI) is developing a mirror electron monochromator (MirrorChrom) attachment to new and retrofitted electron microscopes (EMs) for improving the energy resolution of the EM from the characteristic range of 0.2-0.5 eV to the range of 10-50 meV. This improvement will enhance the characterization of materials by imaging and spectroscopy. In particular, the monochromator will refine the energy spectra characterizing materials, as obtained from transmission EMs [TEMs] fitted with electron spectrometers, and it will increase the spatial resolution of the images of materials taken with scanning EMs (SEMs) operated at low voltages. EOI’s MirrorChrom technology utilizes a magnetic prism to simultaneously deflect the electron beam off the axis of the microscope column by 90° and disperse the electrons in proportional to their energies into a module with an electron mirror and a knife-edge. The knife-edge cuts off the tails of the energy distribution to reduce the energy spread of the electrons that are reflected, and subsequently deflected, back into the microscope column. The knife-edge is less prone to contamination, and thereby charging, than the conventional slits used in existing monochromators, which improves the reliability and stability of the module. The overall design of the MirrorChrom exploits the symmetry inherent in reversing the electron trajectory in order to maintain the beam brightness – a parameter that impacts how well the electron beam can be focused downstream onto a sample. During phase I, EOI drafted a set of candidate monochromator architectures and evaluated the trade-offs between energy resolution and beam current to achieve the optimum design for three particular applications with market potential: increasing the spatial resolution of low voltage SEMs, increasing the energy resolution of low voltage TEMs (beam energy of 5-20 keV), and increasing the energy resolution of conventional TEMs (beam energy of 80-120 keV). Specialized software packages that have been developed by MEBS, Ltd. were used to calculate the electron optical properties of the key monochromator components: namely, the magnetic prism, the electron mirror, and the electron lenses. In the final step, these results were folded into a model describing the key electron-optical parameters of the complete monochromator. The simulations reveal that the mirror monochromator can reduce the energy spread of a Schottky electron source, an established electron emitter used widely in EMs, to 10 meV for practical beam current values and that further reduction of the energy spread down to 3 meV is possible for low current applications with a Cold Field Emitter (an electron source with 10x the brightness of a Schottky source). MirrorChroms can be designed and built to attach to different types of TEMs and SEMs, thus making them suitable for enhancing the study of the structure, composition, and bonding states of new materials at the nanoscale to advance material science research in the field of nanotechnology as well as biomedical research.

  2. Monochromator Crystal Glitch Library

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    SSRL's Monochromator Crystal Glitch Library allows users to view glitch spectra online, list specific crystal orientations, and download PDF files of the glitch spectra. (Specialized Interface)

  3. Pulsed-neutron monochromator

    DOE Patents [OSTI]

    Mook, H.A. Jr.

    1984-01-01

    In one aspect, the invention is an improved pulsed-neutron monochromator of the vibrated-crystal type. The monochromator is designed to provide neutron pulses which are characterized both by short duration and high density. A row of neutron-reflecting crystals is disposed in a neutron beam to reflect neutrons onto a common target. The crystals in the row define progressively larger neutron-scattering angles and are vibrated sequentially in descending order with respect to the size of their scattering angles, thus generating neutron pulses which arrive simultaneously at the target. Transducers are coupled to one end of the crystals to vibrate them in an essentially non-resonant mode. The transducers propagate transverse waves in the crystal which progress longitudinally therein. The waves are absorbed at the undriven ends of the crystals by damping material mounted thereon. In another aspect, the invention is a method for generating neutron pulses characterized by high intensity and short duration.

  4. Pulsed-neutron monochromator

    DOE Patents [OSTI]

    Mook, Jr., Herbert A. (Oak Ridge, TN)

    1985-01-01

    In one aspect, the invention is an improved pulsed-neutron monochromator of the vibrated-crystal type. The monochromator is designed to provide neutron pulses which are characterized both by short duration and high density. A row of neutron-reflecting crystals is disposed in a neutron beam to reflect neutrons onto a common target. The crystals in the row define progressively larger neutron-scattering angles and are vibrated sequentially in descending order with respect to the size of their scattering angles, thus generating neutron pulses which arrive simultaneously at the target. Transducers are coupled to one end of the crystals to vibrate them in an essentially non-resonant mode. The transducers propagate transverse waves in the crystal which progress longitudinally therein. The wave are absorbed at the undriven ends of the crystals by damping material mounted thereon. In another aspect, the invention is a method for generating neutron pulses characterized by high intensity and short duration.

  5. Microprocessor–based monochromator controller

    E-Print Network [OSTI]

    Dalle-Molle, Richard; Defreese, James D.

    1980-04-01

    direction. TTL level pulses from the monochromator’s optical encoder (at 0.01 nm intervals) are counted by the controller, and when the monochromator has moved to within 200 steps of the desired wavelength, the slew motors are disengaged *Address... correspondence to this author and a stepper motor is engaged. Pulses continue to be counted until the desired wavelength is reached. The stepper motor is disengaged, but the controller continues to monitor the optical encoder for extra pulses for a period...

  6. Focusing monochromators for high energy synchrotron radiation

    SciTech Connect (OSTI)

    Suortti, P. )

    1992-01-01

    Bent crystals are introduced as monochromators for high energy synchrotron radiation. The reflectivity of the crystal can be calculated reliably from a model where the bent crystal is approximated by a stack of lamellas, which have a gradually changing angle of reflection. The reflectivity curves of a 4 mm thick, asymmetrically cut ({chi}=9.5{degree}) Si(220) crystal are measured using 150 keV radiation and varying the bending radius from 25 to 140 m. The width of the reflectivity curve is up to 50 times the Darwin width of the reflection, and the maximum reflectivity exceeds 80%. The crystal is used as a monochromator in Compton scattering measurements. The source is on the focusing circle, so that the resolution is limited essentially by the detector/analyzer. A wide bandpass, sharply focused beam is attained when the source is outside the focusing circle in the transmission geometry. In a test experiment. 10{sup 12} photons on an area of 2 mm{sup 2} was observed. The energy band was about 4 keV centered at 40 keV. A powder diffraction pattern of a few reflections of interest was recorded by an intrinsic Ge detector, and this demonstrated that a structural transition can be followed at intervals of a few milliseconds.

  7. Back-scattering channel-cut high-resolution monochromator for inelastic x-ray scattering

    SciTech Connect (OSTI)

    Kushnir, V.I.; Abbamonte, P.M.; Macrander, A.T.; Schwoerer-Boehning, M.

    1997-08-01

    We report on a design and on some experimental results for the performance of a new high energy resolution monochromator. It is a large channel-cut Si crystal with a 197 mm separation between the two faces designed to operate in a near-backscattering regime. The device was tested as a second monochromator on Sector 3 of the Synchrotron Radiation Instrumentation Collaborative Access Team (SRI-CAT) at the Advanced Photon Source using the Si(777) reflection at a photon energy of 13.84 keV. The same monochromator can be used for other energies with reflections of the type (hhh). Special care has been taken to equalize the temperature of the two faces by employing a Peltier heat pump. A Si(111) double-crystal pre-monochromator designed to withstand the high heat load of the undulator radiation was used upstream on the beamline. The measured throughput efficiency of the Si(777) channel-cut monochromator was less ideal by a factor of 1.9. Dynamical diffraction theory was used to calculate the throughput of an ideally perfect crystal.

  8. High resolution monochromator for inelastic scattering studies of high energy phonons using undulator radiation at the advanced photon source

    SciTech Connect (OSTI)

    Macrander, A.T.; Schwoerer-Boehning, M.; Abbamonte, P.M.; Hu, M.

    1997-08-01

    A monochromator for use at 13.84 keV with a calculated bandpass of 5.2 meV was designed built, and tested. Tuning was performed by rotating the inner crystal of a pair of nested silicon channel-cut crystals. The inner crystal employs the (884) reflection, and the outer crystal employs a collimating asymmetric (422) reflection (dynamical asymmetry factor, b, equal to {minus}17.5). Tests were done with a double-crystal Si(111) pre-monochromator situated upstream of the high resolution monochromator and a Si(777) backscattering crystal situated downstream. For this optical arrangement an ideal value of 6.3 meV as calculated by x-ray dynamical diffraction theory applies for the FWHM of the convolution of the net monochromator reflectivity function with that of the Si(777) reflection. This calculated value is to be compared to the value of 7.1 meV measured by tuning the high resolution monochromator. Measured efficiencies were less than ideal by a factor of 3.2 to 4.9, where the larger flux reduction factors were found with higher positron storage ring currents.

  9. Asymmetrically cut crystals for synchrotron radiation monochromators

    SciTech Connect (OSTI)

    Sanchez del Rio, M. ); Cerrina, F. )

    1992-01-01

    Asymmetrically cut crystals are interesting for use in synchrotron radiation monochromators because of their good energy resolution characteristics and their focusing properties. Ray tracing codes, such as SHADOW, are very efficient in the design and development of new optical devices. In order to determine the convenience of using asymmetrically cut crystals for x-ray monochromators, SHADOW has been extended to include these kinds of crystals. The physical approach to ray tracing asymmetrically cut crystals is based on the coexistence of two periodic structures. One of these is the bulk periodic structure of the Bragg planes. Such a structure determines the existence of a rocking curve near the Bragg condition, and is implemented in SHADOW following the Darwin--Prins formalism of the dynamical theory of diffraction. The second periodic structure is a one-dimensional grating on the crystal surface, formed by the truncation of the lattice planes with the surface. This grating is responsible for the focusing properties of these crystals and plays an essential role in determining the trajectory of the rays. The combination of an asymmetric crystal and a nonplanar surface can be easily achieved by bending (Johann case) to provide improved properties. More complex cases such as the ground-bent crystals (i.e., Johansson geometry) can be considered as a particular case of asymmetrical crystals in which the angle between the Bragg planes and the surface change along the crystal surface. All these cases have been implemented in SHADOW.

  10. A dynamic focusing x-ray monochromator for a wiggler beam line at the SRS of the SERC Daresbury Laboratory

    SciTech Connect (OSTI)

    De Bruijn, D.; Van Zuylen, P. ); Kruizinga, G. , P.O. Box 93138, 2509 AC Den Haag State University of Utrecht, Sorbonnelaan 16, 3508 TB Utrecht )

    1992-01-01

    A Si(220) double-crystal monochromator for the energy range 10--30 keV is presented. It will be used for EXAFS as well as powder diffraction measurements. To determine the requirements for this monochromator we looked, apart from mean considerations, at the requirements dictated by EXAFS in transmission mode. For good data analyses the proper shape, amplitude, and location at the energy axis of each wiggle is required. Moreover it is essential to separate the wiggles from background and noise. For the latter a high flux through the sample is desirable, which can be achieved by horizontal focusing of the beam. For that we have chosen to bend the second crystal sagitally. The sagittal bending radius is adjustable between 50 and 0.8 m, because for different energies different sagittal radii are necessary to focus the beam on the sample. The mean meridional radius of the second crystal is fixed at 130 m, which is an optimization for 20 keV. The meridional radius of the first crystal can be tuned between 100 and 500 m. When this radius is set to 130 m the energy resolution is calculated to be 6, 3, and 35 eV for 10, 20, and 30 keV (for perfectly bent crystals). By changing the meridional radius of the first crystal, future users of this monochromator can make the trade off between resolution and intensity. Movement of the monochromator exit beam, during a scan, will occur due to the monochromator geometry, but is reduced as much as possible by using an asymmetrically cut second crystal, with an asymmetry angle of 2.5{degree}. The average exit beam movement of the monochromator for a 1-keV scan is 20 {mu}m. For 40% of the energy range (10--30 keV) the exit beam position remains within 10 {mu}m. For the second crystal no translation stage is used.

  11. Synchronized monochromator and insertion device energy scans at SLS

    SciTech Connect (OSTI)

    Krempasky, J.; Flechsig, U.; Korhonen, T.; Zimoch, D.; Quitmann, Ch.; Nolting, F.

    2010-06-23

    Synchronous monochromator and insertion device energy scans were implemented at the Surfaces/Interfaces:Microscopy (SIM) beamline in order to provide the users fast X-ray magnetic dichroism studies (XMCD). A simple software control scheme is proposed based on a fast monochromator run-time energy readback which quickly updates the insertion device requested energy during an on-the-fly X-ray absorption scan (XAS). In this scheme the Plain Grating Monochromator (PGM) motion control, being much slower compared with the insertion device (APPLE-II type undulator), acts as a 'master' controlling the undulator 'slave' energy position. This master-slave software implementation exploits EPICS distributed device control over computer network and allows for a quasi-synchronous motion control combined with data acquisition needed for the XAS or XMCD experiment.

  12. Analysis and design of multilayer structures for neutron monochromators and supermirrors

    E-Print Network [OSTI]

    S. Masalovich

    2012-11-05

    A relatively simple and accurate analytical model for studying the reflectivity of neutron multilayer monochromators and supermirrors is proposed. Design conditions that must be fulfilled in order to reach the maximum reflectivity are considered. The question of the narrowest bandwidth of a monochromator is discussed and the number of layers required to build such a monochromator is derived. Finally, we propose a new and efficient algorithm for synthesis of a supermirror with specified parameters and discuss some inherent restrictions on an attainable reflectivity.

  13. Characterisation of a Sr-90 based electron monochromator

    E-Print Network [OSTI]

    Arfaoui, S; CERN; Casella, C; ETH Zurich

    2015-01-01

    This note describes the characterisation of an energy filtered Sr-90 source to be used in laboratory studies that require Minimum Ionising Particles (MIP) with a kinetic energy of up to approx. 2 MeV. The energy calibration was performed with a LYSO scintillation crystal read out by a digital Silicon Photomultiplier (dSiPM). The LYSO/dSiPM set-up was pre-calibrated using a Na-22 source. After introducing the motivation behind the usage of such a device, this note presents the principle and design of the electron monochromator as well as its energy and momentum characterisation.

  14. Performance of a beam-multiplexing diamond crystal monochromator at the Linac Coherent Light Source

    SciTech Connect (OSTI)

    Zhu, Diling, E-mail: dlzhu@slac.stanford.edu; Feng, Yiping; Lemke, Henrik T.; Fritz, David M.; Chollet, Matthieu; Glownia, J. M.; Alonso-Mori, Roberto; Sikorski, Marcin; Song, Sanghoon; Williams, Garth J.; Messerschmidt, Marc; Boutet, Sébastien; Robert, Aymeric [Linac Coherent Light Source, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Stoupin, Stanislav; Shvyd'ko, Yuri V. [Advanced Photon Source, Argonne National Laboratory, Lemont, Illinois 60439 (United States); Terentyev, Sergey A.; Blank, Vladimir D. [Technological Institute of Superhard and Novel Carbon Materials, Tsentralnaya str. 7a, Troitsk, Moscow 142190 (Russian Federation); Driel, Tim B. van [Linac Coherent Light Source, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Center for Molecular Movies, Department of Physics, Technical University of Denmark, DK-2800 Lyngby (Denmark)

    2014-06-15

    A double-crystal diamond monochromator was recently implemented at the Linac Coherent Light Source. It enables splitting pulses generated by the free electron laser in the hard x-ray regime and thus allows the simultaneous operations of two instruments. Both monochromator crystals are High-Pressure High-Temperature grown type-IIa diamond crystal plates with the (111) orientation. The first crystal has a thickness of ?100 ?m to allow high reflectivity within the Bragg bandwidth and good transmission for the other wavelengths for downstream use. The second crystal is about 300 ?m thick and makes the exit beam of the monochromator parallel to the incoming beam with an offset of 600 mm. Here we present details on the monochromator design and its performance.

  15. Ultra-stable sub-meV monochromator for hard X-rays

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Toellner, T. S.; Collins, J.; Goetze, K.; Hu, M. Y.; Preissner, C.; Trakhtenberg, E.; Yan, L.

    2015-07-17

    A high-resolution silicon monochromator suitable for 21.541 keV synchrotron radiation is presented that produces a bandwidth of 0.27 meV. The operating energy corresponds to a nuclear transition in 151Eu. The first-of-its-kind, fully cryogenic design achieves an energy-alignment stability of 0.017 meV r.m.s. per day, or a 100-fold improvement over other meV-monochromators, and can tolerate higher X-ray power loads than room-temperature designs of comparable resolution. This offers the potential for significantly more accurate measurements of lattice excitation energies using nuclear resonant vibrational spectroscopy if combined with accurate energy calibration using, for example, high-speed Doppler shifting. The design of the monochromator alongmore »with its performance and impact on transmitted beam properties are presented.« less

  16. Removing Weather Effects from Monochrome Images Srinivasa G. Narasimhan and Shree K. Nayar

    E-Print Network [OSTI]

    Narasimhan, Srinivasa G.

    Removing Weather Effects from Monochrome Images Srinivasa G. Narasimhan and Shree K. Nayar}@cs.columbia.edu Abstract Images of outdoor scenes captured in bad weather suffer from poor contrast. Under bad weather space invariant image processing techniques are not sufficient to remove weather effects from images

  17. I. Computer simulation of a trochoidal monochromator, energy dependance spectra of N2 and hot filament negativ ion mass

    E-Print Network [OSTI]

    Steiner, Daniel

    filament ­ negativ ion mass spectra of a series of halogenated compounds II. Excited-state proton transfer monochromator, electron energy loss, low energy collisions, hot filament - negative ion mass spectra, photoacid the contact of halogenated compounds with a hot filament, have been made. Photoacids, molecules showing

  18. Diffraction imaging for in-situ characterization of double-crystal x-ray monochromators

    E-Print Network [OSTI]

    Stoupin, Stanislav; Heald, Steve M; Brewe, Dale; Meron, Mati

    2015-01-01

    Imaging of the Bragg reflected x-ray beam is proposed and validated as an in-situ method for characterization of performance of double-crystal monochromators under the heat load of intense synchrotron radiation. A sequence of images is collected at different angular positions on the reflectivity curve of the second crystal and analyzed. The method provides rapid evaluation of the wavefront of the exit beam, which relates to local misorientation of the crystal planes along the beam footprint on the thermally distorted first crystal. The measured misorientation can be directly compared to results of finite element analysis. The imaging method offers an additional insight on the local intrinsic crystal quality over the footprint of the incident x-ray beam.

  19. Temporal characterization of a time-compensated monochromator for high-efficiency selection of extreme-ultraviolet pulses generated by high-order harmonics

    SciTech Connect (OSTI)

    Poletto, L.; Villoresi, P.; Benedetti, E.; Ferrari, F.; Stagira, S.; Sansone, G.; Nisoli, M.

    2008-07-15

    Ultrafast extreme-ultraviolet pulses are spectrally selected by a time-delay-compensated grating monochromator. The intrinsic very short duration of the pulses is obtained by exploiting the high-order harmonic generation process. The temporal characterization of the harmonic pulses is obtained using a cross-correlation method: pulses as short as 8 fs are measured at the output of the monochromator in the case of the 23rd harmonic. This value is in agreement with the expected duration of such pulses, indicating that the influence of the monochromator is negligible. The photon flux has been measured with a calibrated photodiode, pointing out the good efficiency of the monochromator, derived by the exploitation for the two gratings of the conical diffraction mounting.

  20. A double crystal monochromator using tangentially bend crystals in combination with toroidal mirror focusing

    SciTech Connect (OSTI)

    Feng, Jun, Thompson,A.C.; Padmore,H.A.

    2000-02-24

    In collaboration with the Chemistry Department at the University of California at Berkeley, the ALS is building a beamline for structural determination in materials chemistry. The system will be used for single crystal x-ray diffraction on crystals that are too small or disordered for examination on laboratory systems, and typically will be used for crystals in the 5 - 20 micron regime. As some of the materials being designed are of the size of small proteins, phasing using direct methods is problematic, and so use of multiple wavelength anomalous dispersion techniques will be employed in many cases. The production of new compounds has been revolutionized in recent years with the development of combinatorial synthesis techniques, and a major b2048 to further advances in this field is access to rapid measurement of structural parameters. The specification of the beamline follows from these points. It must have a small focal spot to match closely the size of the crystals, high resolution for MAD techniques, and a high flux in the small focus. The strategy for satisfying these constraints is to us a system which is compact and which uses the minimum number of components. This is done in this case by using a pseudo channel cut crystal monochromator with tangentially bent crystals, in combination with a 1:1 focusing toroidal mirror. The toroidal mirror at 1:1 magnification has only very small aberrations, and from a 220 (h) by 25 (v) [micro] m FWHM source, an image of 220 by 45 [micro]m FWHM should be produced for a 3 mrad horizontal aperture for a full vertical aperture. This has already been achieved on an existing beamline. The crystal monochromator uses tangentially bent crystals in a concave - convex configuration to achieve matching of Bragg angles to the divergent source, while maintaining zero focusing power. A useful feature of this arrangement is that while there is an optimum crystal curvature for each energy that gives the expected Darwin width limited resolution, fixing the curvature gives approximately ideal resolution over typically 2 keV for the ALS bending magnet source. A further simplification is that the whole optical system will be inside the shield wall, with only a small pipe emerging from the shield wall to feed a standard commercial diffraction system. This means that the mirror will be at only 6.5 m from the source. This means that the toroidal mirror can be as short as 300 mm while collecting most of the vertical radiation fan. In addition, as the required tangential slope error is related to the angular size of the source, putting the mirror close reduces the slope error requirements substantially. These aspects together should result in a simple, low cost and very high performance system for small crystal, small molecule cr2048llography.

  1. A comparison of absolute calibrations of a radiation thermometer based on a monochromator and a tunable source

    SciTech Connect (OSTI)

    Keawprasert, T.; Anhalt, K.; Taubert, D. R.; Sperling, A.; Schuster, M.; Nevas, S.

    2013-09-11

    An LP3 radiation thermometer was absolutely calibrated at a newly developed monochromator-based set-up and the TUneable Lasers in Photometry (TULIP) facility of PTB in the wavelength range from 400 nm to 1100 nm. At both facilities, the spectral radiation of the respective sources irradiates an integrating sphere, thus generating uniform radiance across its precision aperture. The spectral irradiance of the integrating sphere is determined via an effective area of a precision aperture and a Si trap detector, traceable to the primary cryogenic radiometer of PTB. Due to the limited output power from the monochromator, the absolute calibration was performed with the measurement uncertainty of 0.17 % (k= 1), while the respective uncertainty at the TULIP facility is 0.14 %. Calibration results obtained by the two facilities were compared in terms of spectral radiance responsivity, effective wavelength and integral responsivity. It was found that the measurement results in integral responsivity at the both facilities are in agreement within the expanded uncertainty (k= 2). To verify the calibration accuracy, the absolutely calibrated radiation thermometer was used to measure the thermodynamic freezing temperatures of the PTB gold fixed-point blackbody.

  2. New SRC APPLE ll Variable Polarization Beamline

    SciTech Connect (OSTI)

    M Severson; M Bissen; M Fisher; G Rogers; R Reininger; M Green; D Eisert; B Tredinnick

    2011-12-31

    SRC has recently commissioned a new Varied Line-Spacing Plane Grating Monochromator (VLS-PGM) utilizing as its source a 1 m long APPLE II insertion device in short-straight-section 9 of the Aladdin storage ring. The insertion device reliably delivers horizontal, vertical, and right and left circularly polarized light to the beamline. Measurements from an in situ polarimeter can be used for undulator corrections to compensate for depolarizing effects of the beamline. The beamline has only three optical elements and covers the energy range from 11.1 to 270 eV using two varied line-spacing gratings. A plane mirror rotates to illuminate the gratings at the correct angle to cancel the defocus term at all photon energies. An exit slit and elliptical-toroid refocusing mirror complete the beamline. Using a 50 {mu}m exit slit, the beamline provides moderate to high resolution, with measured flux in the mid 10{sup 12} (photons/s/200 mA) range, and a spot size of 400 {mu}m horizontal by 30 {mu}m vertical.

  3. Calculator Policy

    E-Print Network [OSTI]

    charlotb

    2015-06-10

    MA 15300Y Calculator Policy. ONLY a computer desktop calculator in scientific view is allowed on exams. If you have questions, please email the course ...

  4. Calculator Policy

    E-Print Network [OSTI]

    charlotb

    2015-08-21

    MA 15300 Calculator Policy. ONLY a TI-30Xa scientific calculator is allowed on quizzes and exams. If you have questions, please email the course coordinator ...

  5. Commissioning of a Soft X-ray Beamline PF-BL-16A with a Variable-Included-Angle Varied-Line-Spacing Grating Monochromator

    SciTech Connect (OSTI)

    Amemiya, Kenta; Toyoshima, Akio; Kikuchi, Takashi; Kosuge, Takashi; Nigorikawa, Kazuyuki; Sumii, Ryohei; Ito, Kenji

    2010-06-23

    The design and commissioning of a new soft X-ray beamline, BL-16A, at the Photon Factory is presented. The beamline consists of a pre-focusing mirror, an entrance slit, a variable-included-angle varied-line-spacing plane grating monochromator, and a post-focusing system as usual, and provides circularly and linearly polarized soft X rays in the energy range 200-1500 eV with an APPLE-II type undulator. The commissioning procedure for the beamline optics is described in detail, especially the check of the focal position for the zero-th order and diffracted X rays.

  6. A laboratory-based hard x-ray monochromator for high-resolution x-ray emission spectroscopy and x-ray absorption near edge structure measurements

    SciTech Connect (OSTI)

    Seidler, G. T. Mortensen, D. R.; Remesnik, A. J.; Pacold, J. I.; Ball, N. A.; Barry, N.; Styczinski, M.; Hoidn, O. R.

    2014-11-15

    We report the development of a laboratory-based Rowland-circle monochromator that incorporates a low power x-ray (bremsstrahlung) tube source, a spherically bent crystal analyzer, and an energy-resolving solid-state detector. This relatively inexpensive, introductory level instrument achieves 1-eV energy resolution for photon energies of ?5 keV to ?10 keV while also demonstrating a net efficiency previously seen only in laboratory monochromators having much coarser energy resolution. Despite the use of only a compact, air-cooled 10 W x-ray tube, we find count rates for nonresonant x-ray emission spectroscopy comparable to those achieved at monochromatized spectroscopy beamlines at synchrotron light sources. For x-ray absorption near edge structure, the monochromatized flux is small (due to the use of a low-powered x-ray generator) but still useful for routine transmission-mode studies of concentrated samples. These results indicate that upgrading to a standard commercial high-power line-focused x-ray tube or rotating anode x-ray generator would result in monochromatized fluxes of order 10{sup 6}–10{sup 7} photons/s with no loss in energy resolution. This work establishes core technical capabilities for a rejuvenation of laboratory-based hard x-ray spectroscopies that could have special relevance for contemporary research on catalytic or electrical energy storage systems using transition-metal, lanthanide, or noble-metal active species.

  7. Analysis of Nitro-Polycyclic Aromatic Hydrocarbons in Conventional Diesel and Fischer--Tropsch Diesel Fuel Emissions Using Electron Monochromator-Mass Spectrometry

    SciTech Connect (OSTI)

    Havey, C. D.; McCormick, R. L.; Hayes, R. R.; Dane, A. J.; Voorhees, K. J.

    2006-01-01

    The presence of nitro-polycyclic aromatic hydrocarbons (NPAHs) in diesel fuel emissions has been studied for a number of years predominantly because of their contribution to the overall health and environmental risks associated with these emissions. Electron monochromator-mass spectrometry (EM-MS) is a highly selective and sensitive method for detection of NPAHs in complex matrixes, such as diesel emissions. Here, EM-MS was used to compare the levels of NPAHs in fuel emissions from conventional (petroleum) diesel, ultra-low sulfur/low-aromatic content diesel, Fischer-Tropsch synthetic diesel, and conventional diesel/synthetic diesel blend. The largest quantities of NPAHs were detected in the conventional diesel fuel emissions, while the ultra-low sulfur diesel and synthetic diesel fuel demonstrated a more than 50% reduction of NPAH quantities when compared to the conventional diesel fuel emissions. The emissions from the blend of conventional diesel with 30% synthetic diesel fuel also demonstrated a more than 30% reduction of the NPAH content when compared to the conventional diesel fuel emissions. In addition, a correlation was made between the aromatic content of the different fuel types and NPAH quantities and between the nitrogen oxides emissions from the different fuel types and NPAH quantities. The EM-MS system demonstrated high selectivity and sensitivity for detection of the NPAHs in the emissions with minimal sample cleanup required.

  8. Playful calculation : tangible coding for visual calculation

    E-Print Network [OSTI]

    Ham, Derek (Derek Allen)

    2015-01-01

    Play and calculation are often considered to be at odds. Play embraces the wildness of youth, imagination, and a sense of freedom. Calculation, to most, represents rigor, mechanistic behavior, and following inflexible ...

  9. R-value Calculator

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Advanced Wall Systems ORNL Home ASTM Testing BEP Home Related Sites Work With Us Advanced Wall Systems Home Interactive Calculators New Whole Wall R-value Calculators As A Part Of...

  10. Calculation Complexity and Planning

    E-Print Network [OSTI]

    Cockshott, W.P.

    Cockshott,W.P. Cottrell,A. Socialism and the market: the socialist calculation debate revisited By Peter J. Boettke

  11. Waste Package Lifting Calculation

    SciTech Connect (OSTI)

    H. Marr

    2000-05-11

    The objective of this calculation is to evaluate the structural response of the waste package during the horizontal and vertical lifting operations in order to support the waste package lifting feature design. The scope of this calculation includes the evaluation of the 21 PWR UCF (pressurized water reactor uncanistered fuel) waste package, naval waste package, 5 DHLW/DOE SNF (defense high-level waste/Department of Energy spent nuclear fuel)--short waste package, and 44 BWR (boiling water reactor) UCF waste package. Procedure AP-3.12Q, Revision 0, ICN 0, calculations, is used to develop and document this calculation.

  12. Multiphase flow calculation software

    DOE Patents [OSTI]

    Fincke, James R. (Idaho Falls, ID)

    2003-04-15

    Multiphase flow calculation software and computer-readable media carrying computer executable instructions for calculating liquid and gas phase mass flow rates of high void fraction multiphase flows. The multiphase flow calculation software employs various given, or experimentally determined, parameters in conjunction with a plurality of pressure differentials of a multiphase flow, preferably supplied by a differential pressure flowmeter or the like, to determine liquid and gas phase mass flow rates of the high void fraction multiphase flows. Embodiments of the multiphase flow calculation software are suitable for use in a variety of applications, including real-time management and control of an object system.

  13. Appliance Energy Calculator

    Broader source: Energy.gov [DOE]

    Our appliance and electronic energy use calculator allows you to estimate your annual energy use and cost to operate specific products. The wattage values provided are samples only; actual wattage...

  14. quantum scattering calculations

    E-Print Network [OSTI]

    Ihee, Hyotcherl

    in a given quantum state per solid angle unit cross section : integral of the differential cross section) converged integral and differential cross sections geometriquantum scattering calculations on chemical reaction 1st Day #12;schedule day 1. 1.Introduction day

  15. Geothermal Life Cycle Calculator

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Sullivan, John

    2014-03-11

    This calculator is a handy tool for interested parties to estimate two key life cycle metrics, fossil energy consumption (Etot) and greenhouse gas emission (ghgtot) ratios, for geothermal electric power production. It is based solely on data developed by Argonne National Laboratory for DOE’s Geothermal Technologies office. The calculator permits the user to explore the impact of a range of key geothermal power production parameters, including plant capacity, lifetime, capacity factor, geothermal technology, well numbers and depths, field exploration, and others on the two metrics just mentioned. Estimates of variations in the results are also available to the user.

  16. Geothermal Life Cycle Calculator

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Sullivan, John

    This calculator is a handy tool for interested parties to estimate two key life cycle metrics, fossil energy consumption (Etot) and greenhouse gas emission (ghgtot) ratios, for geothermal electric power production. It is based solely on data developed by Argonne National Laboratory for DOE’s Geothermal Technologies office. The calculator permits the user to explore the impact of a range of key geothermal power production parameters, including plant capacity, lifetime, capacity factor, geothermal technology, well numbers and depths, field exploration, and others on the two metrics just mentioned. Estimates of variations in the results are also available to the user.

  17. Carbon Footprint Calculator

    Broader source: Energy.gov [DOE]

    This calculator estimates the amount of carbon emissions you and members of your household are responsible for. It does not include emissions associated with your work or getting to work if you commute by public transportation. It was developed by IEEE Spectrum magazine.

  18. Plutonium 239 Equivalency Calculations

    SciTech Connect (OSTI)

    Wen, J

    2011-05-31

    This document provides the basis for converting actual weapons grade plutonium mass to a plutonium equivalency (PuE) mass of Plutonium 239. The conversion can be accomplished by performing calculations utilizing either: (1) Isotopic conversions factors (CF{sub isotope}), or (2) 30-year-old weapons grade conversion factor (CF{sub 30 yr}) Both of these methods are provided in this document. Material mass and isotopic data are needed to calculate PuE using the isotopic conversion factors, which will provide the actual PuE value at the time of calculation. PuE is the summation of the isotopic masses times their associated isotopic conversion factors for plutonium 239. Isotopic conversion factors are calculated by a normalized equation, relative to Plutonium 239, of specific activity (SA) and cumulated dose inhalation affects based on 50-yr committed effective dose equivalent (CEDE). The isotopic conversion factors for converting weapons grade plutonium to PuE are provided in Table-1. The unit for specific activity (SA) is curies per gram (Ci/g) and the isotopic SA values come from reference [1]. The cumulated dose inhalation effect values in units of rem/Ci are based on 50-yr committed effective dose equivalent (CEDE). A person irradiated by gamma radiation outside the body will receive a dose only during the period of irradiation. However, following an intake by inhalation, some radionuclides persist in the body and irradiate the various tissues for many years. There are three groups CEDE data representing lengths of time of 0.5 (D), 50 (W) and 500 (Y) days, which are in reference [2]. The CEDE values in the (W) group demonstrates the highest dose equivalent value; therefore they are used for the calculation.

  19. Zero Temperature Hope Calculations

    SciTech Connect (OSTI)

    Rozsnyai, B F

    2002-07-26

    The primary purpose of the HOPE code is to calculate opacities over a wide temperature and density range. It can also produce equation of state (EOS) data. Since the experimental data at the high temperature region are scarce, comparisons of predictions with the ample zero temperature data provide a valuable physics check of the code. In this report we show a selected few examples across the periodic table. Below we give a brief general information about the physics of the HOPE code. The HOPE code is an ''average atom'' (AA) Dirac-Slater self-consistent code. The AA label in the case of finite temperature means that the one-electron levels are populated according to the Fermi statistics, at zero temperature it means that the ''aufbau'' principle works, i.e. no a priory electronic configuration is set, although it can be done. As such, it is a one-particle model (any Hartree-Fock model is a one particle model). The code is an ''ion-sphere'' model, meaning that the atom under investigation is neutral within the ion-sphere radius. Furthermore, the boundary conditions for the bound states are also set at the ion-sphere radius, which distinguishes the code from the INFERNO, OPAL and STA codes. Once the self-consistent AA state is obtained, the code proceeds to generate many-electron configurations and proceeds to calculate photoabsorption in the ''detailed configuration accounting'' (DCA) scheme. However, this last feature is meaningless at zero temperature. There is one important feature in the HOPE code which should be noted; any self-consistent model is self-consistent in the space of the occupied orbitals. The unoccupied orbitals, where electrons are lifted via photoexcitation, are unphysical. The rigorous way to deal with that problem is to carry out complete self-consistent calculations both in the initial and final states connecting photoexcitations, an enormous computational task. The Amaldi correction is an attempt to address this problem by distorting the outer part of the self-consistent potential in such a way that in the final state after photoexcitation or photoionization the newly occupied orbital sees the hole left in the initial state. This is very important to account for the large number of Rydberg states in the case of low densities. In the next Section we show calculated photoabsorptions compared with experimental data in figures with some rudimentary explanations.

  20. Multiple wavelength X-ray monochromators

    DOE Patents [OSTI]

    Steinmeyer, P.A.

    1992-11-17

    An improved apparatus and method is provided for separating input x-ray radiation containing first and second x-ray wavelengths into spatially separate first and second output radiation which contain the first and second x-ray wavelengths, respectively. The apparatus includes a crystalline diffractor which includes a first set of parallel crystal planes, where each of the planes is spaced a predetermined first distance from one another. The crystalline diffractor also includes a second set of parallel crystal planes inclined at an angle with respect to the first set of crystal planes where each of the planes of the second set of parallel crystal planes is spaced a predetermined second distance from one another. In one embodiment, the crystalline diffractor is comprised of a single crystal. In a second embodiment, the crystalline diffractor is comprised of a stack of two crystals. In a third embodiment, the crystalline diffractor includes a single crystal that is bent for focusing the separate first and second output x-ray radiation wavelengths into separate focal points. 3 figs.

  1. Multiple wavelength X-ray monochromators

    DOE Patents [OSTI]

    Steinmeyer, Peter A. (Arvada, CO)

    1992-11-17

    An improved apparatus and method is provided for separating input x-ray radiation containing first and second x-ray wavelengths into spatially separate first and second output radiation which contain the first and second x-ray wavelengths, respectively. The apparatus includes a crystalline diffractor which includes a first set of parallel crystal planes, where each of the planes is spaced a predetermined first distance from one another. The crystalline diffractor also includes a second set of parallel crystal planes inclined at an angle with respect to the first set of crystal planes where each of the planes of the second set of parallel crystal planes is spaced a predetermined second distance from one another. In one embodiment, the crystalline diffractor is comprised of a single crystal. In a second embodiment, the crystalline diffractor is comprised of a stack of two crystals. In a third embodiment, the crystalline diffractor includes a single crystal that is bent for focussing the separate first and second output x-ray radiation wavelengths into separate focal points.

  2. Manufacturers and Part Numbers MonoChromator

    E-Print Network [OSTI]

    Denver, University of

    Gladbeck Way, Windmill Hill Enfield, Middlesex EN2 7JA (44) 181-367-3560 CPU: Ampro : CM4DXi 133 Mhz 990

  3. Two-axis sagittal focusing monochromator

    DOE Patents [OSTI]

    Haas, Edwin G; Stelmach, Christopher; Zhong, Zhong

    2014-05-13

    An x-ray focusing device and method for adjustably focusing x-rays in two orthogonal directions simultaneously. The device and method can be operated remotely using two pairs of orthogonal benders mounted on a rigid, open frame such that x-rays may pass through the opening in the frame. The added x-ray flux allows significantly higher brightness from the same x-ray source.

  4. Daylighting Calculation in DOE-2

    E-Print Network [OSTI]

    Winkelmann, F.C

    2013-01-01

    2.9) DAYLIGHTING CALCULATION IN DOE-2 Table of Contents 1.55 —-17:-.. LBL-11353 (III.2.9 only) EEB-DOE-2 83—3DAYLIGHTING CALCULATION IN DOE-2 Frederick C. Winkelmann

  5. How Are Momentum Savings Calculated?

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Simplifying the Math: How Are Momentum Savings Calculated? Many people have heard about Momentum savings but don't understand how these types of savings are calculated. The short...

  6. Computational Tools for Supersymmetry Calculations

    E-Print Network [OSTI]

    Howard Baer

    2009-12-16

    I present a brief overview of a variety of computational tools for supersymmetry calculations, including: spectrum generators, cross section and branching fraction calculators, low energy constraints, general purpose event generators, matrix element event generators, SUSY dark matter codes, parameter extraction codes and Les Houches interface tools.

  7. Closure and Sealing Design Calculation

    SciTech Connect (OSTI)

    T. Lahnalampi; J. Case

    2005-08-26

    The purpose of the ''Closure and Sealing Design Calculation'' is to illustrate closure and sealing methods for sealing shafts, ramps, and identify boreholes that require sealing in order to limit the potential of water infiltration. In addition, this calculation will provide a description of the magma that can reduce the consequences of an igneous event intersecting the repository. This calculation will also include a listing of the project requirements related to closure and sealing. The scope of this calculation is to: summarize applicable project requirements and codes relating to backfilling nonemplacement openings, removal of uncommitted materials from the subsurface, installation of drip shields, and erecting monuments; compile an inventory of boreholes that are found in the area of the subsurface repository; describe the magma bulkhead feature and location; and include figures for the proposed shaft and ramp seals. The objective of this calculation is to: categorize the boreholes for sealing by depth and proximity to the subsurface repository; develop drawing figures which show the location and geometry for the magma bulkhead; include the shaft seal figures and a proposed construction sequence; and include the ramp seal figure and a proposed construction sequence. The intent of this closure and sealing calculation is to support the License Application by providing a description of the closure and sealing methods for the Safety Analysis Report. The closure and sealing calculation will also provide input for Post Closure Activities by describing the location of the magma bulkhead. This calculation is limited to describing the final configuration of the sealing and backfill systems for the underground area. The methods and procedures used to place the backfill and remove uncommitted materials (such as concrete) from the repository and detailed design of the magma bulkhead will be the subject of separate analyses or calculations. Post-closure monitoring will not be addressed in this calculation.

  8. Calculation

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 OutreachProductswsicloudwsiclouddenDVA N C E D B LReports from the CloudGEGR-N Goods POCTBT Y-12

  9. SB EE Calculator | Argonne National Laboratory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Calculator Energy Efficiency Decision Support Calculator Argonne's Energy Efficiency Decision Support Calculator is a simple tool that small business owners can use to quickly...

  10. Laurent Berger TOPOLOGIE ET CALCUL

    E-Print Network [OSTI]

    Berger, Laurent

    Laurent Berger TOPOLOGIE ET CALCUL DIFF´ERENTIEL #12;Laurent Berger UMPA, ENS de Lyon, UMR 5669 du CNRS, Universit´e de Lyon. E-mail : laurent.berger@ens-lyon.fr Url : http://perso.ens-lyon

  11. Transfer Area Mechanical Handling Calculation

    SciTech Connect (OSTI)

    B. Dianda

    2004-06-23

    This calculation is intended to support the License Application (LA) submittal of December 2004, in accordance with the directive given by DOE correspondence received on the 27th of January 2004 entitled: ''Authorization for Bechtel SAX Company L.L. C. to Include a Bare Fuel Handling Facility and Increased Aging Capacity in the License Application, Contract Number DE-AC28-01R W12101'' (Arthur, W.J., I11 2004). This correspondence was appended by further Correspondence received on the 19th of February 2004 entitled: ''Technical Direction to Bechtel SAIC Company L.L. C. for Surface Facility Improvements, Contract Number DE-AC28-OIRW12101; TDL No. 04-024'' (BSC 2004a). These documents give the authorization for a Fuel Handling Facility to be included in the baseline. The purpose of this calculation is to establish preliminary bounding equipment envelopes and weights for the Fuel Handling Facility (FHF) transfer areas equipment. This calculation provides preliminary information only to support development of facility layouts and preliminary load calculations. The limitations of this preliminary calculation lie within the assumptions of section 5 , as this calculation is part of an evolutionary design process. It is intended that this calculation is superseded as the design advances to reflect information necessary to support License Application. The design choices outlined within this calculation represent a demonstration of feasibility and may or may not be included in the completed design. This calculation provides preliminary weight, dimensional envelope, and equipment position in building for the purposes of defining interface variables. This calculation identifies and sizes major equipment and assemblies that dictate overall equipment dimensions and facility interfaces. Sizing of components is based on the selection of commercially available products, where applicable. This is not a specific recommendation for the future use of these components or their related manufacturer. A component produced by one manufacturer certainly varies dimensionally from a similar product produced by a different manufacturer. The internal envelope dimensions are dependent on the selection of the individual components. The external envelope dimensions, as well as, key interface dimensions are established within this calculation and are to be treated as bounding dimensions.

  12. Fault-tree construction and calculations on a microcomputer 

    E-Print Network [OSTI]

    Beckmann, Jeffery Linn

    1985-01-01

    , is the primary way of receiving information or output from the computer. 30 DISPLAY UNIT SYSTEM UNIT KEYBOARD Note: This diagram depicts a system u uni t wi th one t drive and the di spl ay unit heing a monochrome di kette drives and a color monitor... formatting the disk. The disk drive red in-use light comes on for DRIVE B while the new diskette is being formatted. After about 30 seconds, the screen wi 1 1 show the text in Figure 13. 5) At this point the disk has been formatted and is ready...

  13. Petrophysical corner - calculating water cut

    SciTech Connect (OSTI)

    Elphick, R.Y. )

    1990-02-01

    The problem of determining the amount of water cut that can be expected from a well is discussed in conjunction with a program for making this calculation. The program was written for Amiga, Apple Macintosh, and MS DOS personal computers and source code for the program is provided.

  14. Spurious Effects in perturbative Calculations

    E-Print Network [OSTI]

    M. Hortacsu; B. C. Lutfuoglu

    1998-12-11

    We show spurious effects in perturbative calculations due to different orderings of inhomogeneous terms while computing corrections to Green functions for two different metrics. These effects are not carried over to physically measurable quantities like the renormalized value of the vacuum expectation value of the stress-energy tensor.

  15. Calculating loops without loop calculations: NLO computation of pentaquark correlators

    E-Print Network [OSTI]

    S. Groote; J. G. Körner; A. A. Pivovarov

    2012-08-27

    We compute next-to-leading order (NLO) perturbative QCD corrections to the correlators of interpolating pentaquark currents. We employ modular techniques in configuration space which saves us from the onus of having to do loop calculations. The modular technique is explained in some detail. We present explicit NLO results for several interpolating pentaquark currents that have been written down in the literature. Our modular approach is easily adapted to the case of NLO corrections to multiquark correlators with an arbitrary number of quarks/antiquarks.

  16. Incorporating Weather Data into Energy Savings Calculations ...

    Energy Savers [EERE]

    Incorporating Weather Data into Energy Savings Calculations Incorporating Weather Data into Energy Savings Calculations Better Buildings Residential Network Peer Exchange Call...

  17. Health Calculators & Logs - HPMC Occupational Health Services

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Calculators & Logs Health Education & Wellness Downloads & Patient Materials Health & Productivity Health Calculators & Logs Body Mass Index Health Coaching Health Fairs and...

  18. Using a calculator to do statistics

    E-Print Network [OSTI]

    Dave

    2012-03-25

    Statistics on a Scientific Calculator. NOTE: Some of these may not be regular keys on your calculator and may appear in a different color above another key.

  19. NAPL Calculator - Energy Innovation Portal

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration wouldMass map shines light on77 PAGEMissionStressMoveMuncrief Ames019NAPL Calculator

  20. RTU Comparison Calculator Enhancement Plan

    SciTech Connect (OSTI)

    Miller, James D.; Wang, Weimin; Katipamula, Srinivas

    2014-03-31

    Over the past two years, Department of Energy’s Building Technologies Office (BTO) has been investigating ways to increase the operating efficiency of the packaged rooftop units (RTUs) in the field. First, by issuing a challenge to the RTU manufactures to increase the integrated energy efficiency ratio (IEER) by 60% over the existing ASHRAE 90.1-2010 standard. Second, by evaluating the performance of an advanced RTU controller that reduces the energy consumption by over 40%. BTO has previously also funded development of a RTU comparison calculator (RTUCC). RTUCC is a web-based tool that provides the user a way to compare energy and cost savings for two units with different efficiencies. However, the RTUCC currently cannot compare savings associated with either the RTU Challenge unit or the advanced RTU controls retrofit. Therefore, BTO has asked PNNL to enhance the tool so building owners can compare energy and savings associated with this new class of products. This document provides the details of the enhancements that are required to support estimating energy savings from use of RTU challenge units or advanced controls on existing RTUs.

  1. DENSITY OF STATES CALCULATIONS FOR CARBON

    E-Print Network [OSTI]

    Adler, Joan

    DENSITY OF STATES CALCULATIONS FOR CARBON ALLOTROPES AND MIXTURES EDUARDO WARSZAWSKI #12;#12;DENSITY OF STATES CALCULATIONS FOR CARBON ALLOTROPES AND MIXTURES Research Thesis Submitted in Partial;#12;Contents Abstract xiii 1 Introduction 1 1.1 Carbon allotropes

  2. Quantum transport calculations using periodic boundaryconditions

    SciTech Connect (OSTI)

    Wang, Lin-Wang

    2004-06-15

    An efficient new method is presented to calculate the quantum transports using periodic boundary conditions. This method allows the use of conventional ground state ab initio programs without big changes. The computational effort is only a few times of a normal groundstate calculations, thus is makes accurate quantum transport calculations for large systems possible.

  3. Some Calculations for Cold Fusion Superheavy Elements

    E-Print Network [OSTI]

    Zhong, X H; Ning, P Z

    2004-01-01

    The Q value and optimal exciting energy of the hypothetical superheavy nuclei in cold fusion reaction are calculated with relativistic mean field model and semiemperical shell model mass equation(SSME) and the validity of the two models is tested. The fusion barriers are also calculated with two different models and reasonable results are obtained. The calculations can give useful references for the experiments in the superheavy nuclei synthesized in cold fusion reactions.

  4. Some Calculations for Cold Fusion Superheavy Elements

    E-Print Network [OSTI]

    X. H. Zhong; L. Li; P. Z. Ning

    2004-10-18

    The Q value and optimal exciting energy of the hypothetical superheavy nuclei in cold fusion reaction are calculated with relativistic mean field model and semiemperical shell model mass equation(SSME) and the validity of the two models is tested. The fusion barriers are also calculated with two different models and reasonable results are obtained. The calculations can give useful references for the experiments in the superheavy nuclei synthesized in cold fusion reactions.

  5. Cooling airflow design calculations for UFAD

    E-Print Network [OSTI]

    Bauman, Fred; Webster, Tom; Benedek, Corinne

    2007-01-01

    written permission. Cooling Airflow Design Calculations form) height. Table 2: Design cooling airflow performance fortool predictions of UFAD cooling airflow rates and associ-

  6. Minimum Day Time Load Calculation and Screening

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    from field measurements available to calculate feeder PV production based in installed Capacity per feeder (Example: capture clear day vs cloudy day): PV gen. on circuit...

  7. Evaluation Of Chemical Geothermometers For Calculating Reservoir...

    Open Energy Info (EERE)

    Evaluation Of Chemical Geothermometers For Calculating Reservoir Temperatures At Nevada Geothermal Power Plants Jump to: navigation, search OpenEI Reference LibraryAdd to library...

  8. Chemistry 365: Force Constant Calculations David Ronis

    E-Print Network [OSTI]

    Ronis, David M.

    cost energy, and hence, there will no force in thy y or z directions (thereby resulting in 4 zero eigenChemistry 365: Force Constant Calculations © David Ronis McGill University Here is an example of a force constant matrix calculation. We will consider a diatomic molecule, where the two atoms interact

  9. PVWatts (R) Calculator India (Fact Sheet)

    SciTech Connect (OSTI)

    Not Available

    2014-01-01

    The PVWatts (R) Calculator for India was released by the National Renewable Energy Laboratory in 2013. The online tool estimates electricity production and the monetary value of that production of grid-connected roof- or ground-mounted crystalline silicon photovoltaics systems based on a few simple inputs. This factsheet provides a broad overview of the PVWatts (R) Calculator for India.

  10. Tools for calculations in color space

    E-Print Network [OSTI]

    Malin Sjodahl; Stefan Keppeler

    2013-07-04

    Both the higher energy and the initial state colored partons contribute to making exact calculations in QCD color space more important at the LHC than at its predecessors. This is applicable whether the method of assessing QCD is fixed order calculation, resummation, or parton showers. In this talk we discuss tools for tackling the problem of performing exact color summed calculations. We start with theoretical tools in the form of the (standard) trace bases and the orthogonal multiplet bases (for which a general method of construction was recently presented). Following this, we focus on two new packages for performing color structure calculations: one easy to use Mathematica package, ColorMath, and one C++ package, ColorFull, which is suitable for more demanding calculations, and for interfacing with event generators.

  11. Rooftop Unit Comparison Calculator User Manual

    SciTech Connect (OSTI)

    Miller, James D.

    2015-04-30

    This document serves as a user manual for the Packaged rooftop air conditioners and heat pump units comparison calculator (RTUCC) and is an aggregation of the calculator’s website documentation. Content ranges from new-user guide material like the “Quick Start” to the more technical/algorithmic descriptions of the “Methods Pages.” There is also a section listing all the context-help topics that support the features on the “Controls” page. The appendix has a discussion of the EnergyPlus runs that supported the development of the building-response models.

  12. Assessment of seismic margin calculation methods

    SciTech Connect (OSTI)

    Kennedy, R.P.; Murray, R.C.; Ravindra, M.K.; Reed, J.W.; Stevenson, J.D.

    1989-03-01

    Seismic margin review of nuclear power plants requires that the High Confidence of Low Probability of Failure (HCLPF) capacity be calculated for certain components. The candidate methods for calculating the HCLPF capacity as recommended by the Expert Panel on Quantification of Seismic Margins are the Conservative Deterministic Failure Margin (CDFM) method and the Fragility Analysis (FA) method. The present study evaluated these two methods using some representative components in order to provide further guidance in conducting seismic margin reviews. It is concluded that either of the two methods could be used for calculating HCLPF capacities. 21 refs., 9 figs., 6 tabs.

  13. INDIRECT COST CALCULATION [IN REVERSE] YOU WANT TO CALCULATE THE DIRECT COSTS

    E-Print Network [OSTI]

    Finley Jr., Russell L.

    INDIRECT COST CALCULATION [IN REVERSE] YOU WANT TO CALCULATE THE DIRECT COSTS YOU KNOW WHAT THE TUITION, STIPEND AND EQUIPMENT COSTS ARE YOU KNOW WHAT THE TOTAL COST IS CALCULATION IS USING THE 2010 FED F&A RATE FOR WSU OF 52% (.52) [ DIRECT COST ­ TUITION ­ STIPEND ­ EQUIPMENT] (.52 ) + DIRECT

  14. HYDRAULIC CALCULATIONS FOR A MODIFIED IN-SITU RETORT

    E-Print Network [OSTI]

    Hall, W.G.

    2012-01-01

    LBL-1 0431 UC-91 HYDRAULIC CALCULATIONS FOR A MODIFIED IN-REFERENCES • . • • • • . , . HYDRAULIC CALCULATIONS FOR ACalifomia. LBL-10431 HYDRAULIC CALCULATIONS FOR A MODIFIED

  15. Medical physics calculations with MCNP: a primer 

    E-Print Network [OSTI]

    Lazarine, Alexis D

    2006-10-30

    of Medical Internal Radiation Dose (MIRD) specific absorbed fraction (SAF) values using the ORNL MIRD phantom, x-ray phototherapy effectiveness, prostate brachytherapy lifetime dose calculations, and a radiograph of the head using the Zubal head phantom. Also...

  16. Essential Value, Pmax, and Omax Automated Calculator

    E-Print Network [OSTI]

    Kaplan, Brent A.; Reed, Derek D.

    2014-08-21

    Behavioral economic measures of demand are often calculated in sophisticated spreadsheet programs. Unfortunately, no closed form models for exact pmax (point of unit elasticity) and omax (response output at pmax) can be applied to initial regression...

  17. First principle thousand atom quantum dot calculations

    SciTech Connect (OSTI)

    Wang, Lin-Wang; Li, Jingbo

    2004-03-30

    A charge patching method and an idealized surface passivation are used to calculate the single electronic states of IV-IV, III-V, II-VI semiconductor quantum dots up to a thousand atoms. This approach scales linearly and has a 1000 fold speed-up compared to direct first principle methods with a cost of eigen energy error of about 20 meV. The calculated quantum dot band gaps are parametrized for future references.

  18. Benchmarking calculations of excitonic couplings between bacteriochlorophylls

    E-Print Network [OSTI]

    Kenny, Elise P

    2015-01-01

    Excitonic couplings between (bacterio)chlorophyll molecules are necessary for simulating energy transport in photosynthetic complexes. Many techniques for calculating the couplings are in use, from the simple (but inaccurate) point-dipole approximation to fully quantum-chemical methods. We compared several approximations to determine their range of applicability, noting that the propagation of experimental uncertainties poses a fundamental limit on the achievable accuracy. In particular, the uncertainty in crystallographic coordinates yields an uncertainty of about 20% in the calculated couplings. Because quantum-chemical corrections are smaller than 20% in most biologically relevant cases, their considerable computational cost is rarely justified. We therefore recommend the electrostatic TrEsp method across the entire range of molecular separations and orientations because its cost is minimal and it generally agrees with quantum-chemical calculations to better than the geometric uncertainty. We also caution ...

  19. LCEs for Naval Reactor Benchmark Calculations

    SciTech Connect (OSTI)

    W.J. Anderson

    1999-07-19

    The purpose of this engineering calculation is to document the MCNP4B2LV evaluations of Laboratory Critical Experiments (LCEs) performed as part of the Disposal Criticality Analysis Methodology program. LCE evaluations documented in this report were performed for 22 different cases with varied design parameters. Some of these LCEs (10) are documented in existing references (Ref. 7.1 and 7.2), but were re-run for this calculation file using more neutron histories. The objective of this analysis is to quantify the MCNP4B2LV code system's ability to accurately calculate the effective neutron multiplication factor (k{sub eff}) for various critical configurations. These LCE evaluations support the development and validation of the neutronics methodology used for criticality analyses involving Naval reactor spent nuclear fuel in a geologic repository.

  20. Improved Calculation of Thermal Fission Energy

    E-Print Network [OSTI]

    Ma, X B; Wang, L Z; Chen, Y X; Cao, J

    2013-01-01

    Thermal fission energy is one of the basic parameters needed in the calculation of antineutrino flux for reactor neutrino experiments. It is useful to improve the precision of the thermal fission energy calculation for current and future reactor neutrino experiments, which are aimed at more precise determination of neutrino oscillation parameters. In this article, we give new values for thermal fission energies of some common thermal reactor fuel iso-topes, with improvements on two aspects. One is more recent input data acquired from updated nuclear databases. The other, which is unprecedented, is a consideration of the production yields of fission fragments from both thermal and fast incident neutrons for each of the four main fuel isotopes. The change in calculated antineutrino flux due to the new values of thermal fission energy is about 0.33%, and the uncertainties of the new values are about 30% smaller.

  1. Radiological Dose Calculations for Fusion Facilities

    SciTech Connect (OSTI)

    Michael L. Abbott; Lee C. Cadwallader; David A. Petti

    2003-04-01

    This report summarizes the results and rationale for radiological dose calculations for the maximally exposed individual during fusion accident conditions. Early doses per unit activity (Sieverts per TeraBecquerel) are given for 535 magnetic fusion isotopes of interest for several release scenarios. These data can be used for accident assessment calculations to determine if the accident consequences exceed Nuclear Regulatory Commission and Department of Energy evaluation guides. A generalized yearly dose estimate for routine releases, based on 1 Terabecquerel unit releases per radionuclide, has also been performed using averaged site parameters and assumed populations. These routine release data are useful for assessing designs against US Environmental Protection Agency yearly release limits.

  2. Heat Exchanger Support Bracket Design Calculations

    SciTech Connect (OSTI)

    Rucinski, Russ; /Fermilab

    1995-01-12

    This engineering note documents the design of the heat exchanger support brackets. The heat exchanger is roughly 40 feet long, 22 inches in diameter and weighs 6750 pounds. It will be mounted on two identical support brackets that are anchored to a concrete wall. The design calculations were done for one bracket supporting the full weight of the heat exchanger, rounded up to 6800 pounds. The design follows the American Institute of Steel Construction (AISC) Manual of steel construction, Eighth edition. All calculated stresses and loads on welds were below allowables.

  3. Benchmarking calculations of excitonic couplings between bacteriochlorophylls

    E-Print Network [OSTI]

    Elise P. Kenny; Ivan Kassal

    2015-09-09

    Excitonic couplings between (bacterio)chlorophyll molecules are necessary for simulating energy transport in photosynthetic complexes. Many techniques for calculating the couplings are in use, from the simple (but inaccurate) point-dipole approximation to fully quantum-chemical methods. We compared several approximations to determine their range of applicability, noting that the propagation of experimental uncertainties poses a fundamental limit on the achievable accuracy. In particular, the uncertainty in crystallographic coordinates yields an uncertainty of about 20% in the calculated couplings. Because quantum-chemical corrections are smaller than 20% in most biologically relevant cases, their considerable computational cost is rarely justified. We therefore recommend the electrostatic TrEsp method across the entire range of molecular separations and orientations because its cost is minimal and it generally agrees with quantum-chemical calculations to better than the geometric uncertainty. We also caution against computationally optimizing a crystal structure before calculating couplings, as it can lead to large, uncontrollable errors. Understanding the unavoidable uncertainties can guard against striving for unrealistic precision; at the same time, detailed benchmarks can allow important qualitative questions--which do not depend on the precise values of the simulation parameters--to be addressed with greater confidence about the conclusions.

  4. Spin Contamination in Inorganic Chemistry Calculations

    E-Print Network [OSTI]

    Schlegel, H. Bernhard

    R EVISED PAG E PR O O FS ia617 Spin Contamination in Inorganic Chemistry Calculations Jason L . In such cases, 0 is said to be spin contaminated owing to incorporation of higher spin state character of Iron­Sulfur ia618 Clusters). It is important to note that while spin-contaminated and broken

  5. CALCULATING THE CARBON FOOTPRINT SUPPLY CHAIN FOR

    E-Print Network [OSTI]

    Su, Xiao

    CALCULATING THE CARBON FOOTPRINT SUPPLY CHAIN FOR THE SEMICONDUCTOR INDUSTRY By: Yasser Dessouky #12;Carbon Footprint Supply Chain Carbon Trust defines carbon footprint of a supply chain as follows: "The carbon footprint of a product is the carbon dioxide emitted across the supply chain for a single

  6. Multipole Electrostatics in Hydration Free Energy Calculations

    E-Print Network [OSTI]

    Ponder, Jay

    Multipole Electrostatics in Hydration Free Energy Calculations YUE SHI,1 CHUANJIE WU,2 JAY W: Hydration free energy (HFE) is generally used for evaluating molecular solubility, which is an important interactions. The effect of long-range correction to van der Waals interaction on the hydration free energies

  7. PIC : Protein Interaction Calculator HELP AND GUIDELINES

    E-Print Network [OSTI]

    Srinivasan, N.

    PIC : Protein Interaction Calculator HELP AND GUIDELINES CONTENTS 1. Overview 2. Method 3. Input 4 (PIC) is a server which, given the coordinate set of threedimensional structure of a protein colored by PIC programmes can be downloaded and conveniently displayed with structural viewers

  8. Calculated fission properties of the heaviest elements

    SciTech Connect (OSTI)

    Moeller, P.; Nix, J.R.; Swiatecki, W.J.

    1986-09-01

    A quantitative calculation is presented that shows where high-kinetic-energy symmetric fission occurs and why it is associated with a sudden and large decrease in fission half-lives. The study is based on calculations of potential-energy surfaces in the macroscopic-microscopic model and a semi-empirical model for the nuclear inertia. For the macroscopic part a Yukawa-plus-exponential model is used and for the microscopic part a folded-Yukawa single-particle potential is used. The three-quadratic-surface parameterization generates shapes for which the potential-energy surfaces are calculated. The use of this parameterization and the use of the finite-range macroscopic model allows for the study of two touching spheres and similar shapes. The results of the calculations in terms of potential-energy surfaces and fission half-lives are presented for heavy even nuclei. The surfaces are displayed in the form of contour diagrams as functions of two moments of the shape. 53 refs., 15 figs., 1 tab.

  9. Oberseminar -ICP Temperature Calculation for Tribological

    E-Print Network [OSTI]

    Harting, Jens

    and passing to third parties. 0 #12;Overview Where to calculate the heat: diesel injection pump First focus in the steel in the meantime of one step It takes some rotations to have the heat penetrate the whole pump even in the event of industrial property rights. We reserve all rights of disposal such as copying

  10. URANIUM MILL TAILINGS RADON FLUX CALCULATIONS

    E-Print Network [OSTI]

    URANIUM MILL TAILINGS RADON FLUX CALCULATIONS PIÑON RIDGE PROJECT MONTROSE COUNTY, COLORADO (EFRC) proposes to license, construct, and operate a conventional acid leach uranium and vanadium mill storage pad, and access roads. The mill is designed to process ore containing uranium and vanadium

  11. SCALE Sensitivity Calculations Using Contributon Theory

    SciTech Connect (OSTI)

    Rearden, Bradley T [ORNL] [ORNL; Perfetti, Chris [University of Michigan] [University of Michigan; Williams, Mark L [ORNL] [ORNL; Petrie Jr, Lester M [ORNL] [ORNL

    2010-01-01

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

  12. Improved Calculation of Thermal Fission Energy

    E-Print Network [OSTI]

    X. B. Ma; W. L. Zhong; L. Z. Wang; Y. X. Chen; J. Cao

    2013-06-30

    Thermal fission energy is one of the basic parameters needed in the calculation of antineutrino flux for reactor neutrino experiments. It is useful to improve the precision of the thermal fission energy calculation for current and future reactor neutrino experiments, which are aimed at more precise determination of neutrino oscillation parameters. In this article, we give new values for thermal fission energies of some common thermal reactor fuel isotopes, with improvements on three aspects. One is more recent input data acquired from updated nuclear databases. the second one is a consideration of the production yields of fission fragments from both thermal and fast incident neutrons for each of the four main fuel isotopes. The last one is more carefully calculation of the average energy taken away by antineutrinos in thermal fission with the comparison of antineutrino spectrum from different models. The change in calculated antineutrino flux due to the new values of thermal fission energy is about 0.32%, and the uncertainties of the new values are about 50% smaller.

  13. Calculation of Kinetics Parameters for the NBSR

    SciTech Connect (OSTI)

    Hanson A. L.; Diamond D.

    2012-03-06

    The delayed neutron fraction and prompt neutron lifetime have been calculated at different times in the fuel cycle for the NBSR when fueled with both high-enriched uranium (HEU) and low-enriched uranium (LEU) fuel. The best-estimate values for both the delayed neutron fraction and the prompt neutron lifetime are the result of calculations using MCNP5-1.60 with the most recent ENDFB-VII evaluations. The best-estimate values for the total delayed neutron fraction from fission products are 0.00665 and 0.00661 for the HEU fueled core at startup and end-of-cycle, respectively. For the LEU fuel the best estimate values are 0.00650 and 0.00648 at startup and end-of-cycle, respectively. The present recommendations for the delayed neutron fractions from fission products are smaller than the value reported previously of 0.00726 for the HEU fuel. The best-estimate values for the contribution from photoneutrons will remain as 0.000316, independent of the fuel or time in the cycle.The values of the prompt neutron lifetime as calculated with MCNP5-1.60 are compared to values calculated with two other independent methods and the results are in reasonable agreement with each other. The recommended, conservative values of the neutron lifetime for the HEU fuel are 650 {micro}s and 750 {micro}s for the startup and end-of-cycle conditions, respectively. For LEU fuel the recommended, conservative values are 600 {micro}s and 700 {micro}s for the startup and end-of-cycle conditions, respectively. In all three calculations, the prompt neutron lifetime was determined to be longer for the end-of-cycle equilibrium condition when compared to the startup condition. The results of the three analyses were in agreement that the LEU fuel will exhibit a shorter prompt neutron lifetime when compared to the HEU fuel.

  14. Isogeometric analysis in electronic structure calculations

    E-Print Network [OSTI]

    Cimrman, Robert; Kolman, Radek; T?ma, Miroslav; Vacká?, Ji?í

    2016-01-01

    In electronic structure calculations, various material properties can be obtained by means of computing the total energy of a system as well as derivatives of the total energy w.r.t. atomic positions. The derivatives, also known as Hellman-Feynman forces, require, because of practical computational reasons, the discretized charge density and wave functions having continuous second derivatives in the whole solution domain. We describe an application of isogeometric analysis (IGA), a spline modification of finite element method (FEM), to achieve the required continuity. The novelty of our approach is in employing the technique of B\\'ezier extraction to add the IGA capabilities to our FEM based code for ab-initio calculations of electronic states of non-periodic systems within the density-functional framework, built upon the open source finite element package SfePy. We compare FEM and IGA in benchmark problems and several numerical results are presented.

  15. Asymptotic normalization coefficients from ab initio calculations

    E-Print Network [OSTI]

    Kenneth M. Nollett; R. B. Wiringa

    2011-04-14

    We present calculations of asymptotic normalization coefficients (ANCs) for one-nucleon removals from nuclear states of mass numbers 3 to 9. Our ANCs were computed from variational Monte Carlo solutions to the many-body Schroedinger equation with the combined Argonne v18 two-nucleon and Urbana IX three-nucleon potentials. Instead of computing explicit overlap integrals, we applied a Green's function method that is insensitive to the difficulties of constructing and Monte Carlo sampling the long-range tails of the variational wave functions. This method also allows computation of the ANC at the physical separation energy, even when it differs from the separation energy for the Hamiltonian. We compare our results, which for most nuclei are the first ab initio calculations of ANCs, with existing experimental and theoretical results and discuss further possible applications of the technique.

  16. Quantum Monte Carlo Calculations of Light Nuclei

    E-Print Network [OSTI]

    Steven C. Pieper

    2004-10-27

    Variational Monte Carlo and Green's function Monte Carlo are powerful tools for calculations of properties of light nuclei using realistic two-nucleon and three-nucleon potentials. Recently the GFMC method has been extended to multiple states with the same quantum numbers. The combination of the Argonne v_18 two-nucleon and Illinois-2 three-nucleon potentials gives a good prediction of many energies of nuclei up to 12C. A number of other recent results are presented: comparison of binding energies with those obtained by the no-core shell model; the incompatibility of modern nuclear Hamiltonians with a bound tetra-neutron; difficulties in computing RMS radii of very weakly bound nuclei, such as 6He; center-of-mass effects on spectroscopic factors; and the possible use of an artificial external well in calculations of neutron-rich isotopes.

  17. Equation of State from Lattice QCD Calculations

    E-Print Network [OSTI]

    Rajan Gupta

    2011-04-01

    We provide a status report on the calculation of the Equation of State (EoS) of QCD at finite temperature using lattice QCD. Most of the discussion will focus on comparison of recent results obtained by the HotQCD and Wuppertal-Budapest (W-B) collaborations. We will show that very significant progress has been made towards obtaining high precision results over the temperature range of T=150-700 MeV. The various sources of systematic uncertainties will be discussed and the differences between the two calculations highlighted. Our final conclusion is that the lattice results of EoS are getting precise enough to justify being used in the phenomenological analysis of heavy ion experiments at RHIC and LHC.

  18. A Methodology for Calculating Radiation Signatures

    SciTech Connect (OSTI)

    Klasky, Marc Louis; Wilcox, Trevor; Bathke, Charles G.; James, Michael R.

    2015-05-01

    A rigorous formalism is presented for calculating radiation signatures from both Special Nuclear Material (SNM) as well as radiological sources. The use of MCNP6 in conjunction with CINDER/ORIGEN is described to allow for the determination of both neutron and photon leakages from objects of interest. In addition, a description of the use of MCNP6 to properly model the background neutron and photon sources is also presented. Examinations of the physics issues encountered in the modeling are investigated so as to allow for guidance in the user discerning the relevant physics to incorporate into general radiation signature calculations. Furthermore, examples are provided to assist in delineating the pertinent physics that must be accounted for. Finally, examples of detector modeling utilizing MCNP are provided along with a discussion on the generation of Receiver Operating Curves, which are the suggested means by which to determine detectability radiation signatures emanating from objects.

  19. Index calculation by means of harmonic expansion

    E-Print Network [OSTI]

    Imamura, Yosuke

    2015-01-01

    We review derivation of superconformal indices by means of supersymmetric localization and spherical harmonic expansion for 3d N=2, 4d N=1, and 6d N=(1,0) supersymmetric gauge theories. We demonstrate calculation of indices for vector multiplets in each dimensions by analysing energy eigenmodes in S^pxR. For the 6d index we consider the perturbative contribution only. We put focus on technical details of harmonic expansion rather than physical applications.

  20. Index calculation by means of harmonic expansion

    E-Print Network [OSTI]

    Yosuke Imamura

    2015-10-28

    We review derivation of superconformal indices by means of supersymmetric localization and spherical harmonic expansion for 3d N=2, 4d N=1, and 6d N=(1,0) supersymmetric gauge theories. We demonstrate calculation of indices for vector multiplets in each dimensions by analysing energy eigenmodes in S^pxR. For the 6d index we consider the perturbative contribution only. We put focus on technical details of harmonic expansion rather than physical applications.

  1. Transport calculations of antiproton-nucleus interactions

    E-Print Network [OSTI]

    A. B. Larionov; I. N. Mishustin; I. A. Pshenichnov; L. M. Satarov; W. Greiner

    2010-01-15

    The Giessen Boltzmann-Uehling-Uhlenbeck transport model is extended and applied to the antiproton-nucleus interactions in a wide beam momentum range. The model calculations are compared with the experimental data on $\\bar p$-absorption cross sections on nuclei with an emphasis on extraction of the real part of an antiproton optical potential. The possibility of the cold compression of a nucleus by an antiproton in-flight is also considered.

  2. Economic Calculations for the ASHRAE Handbook 

    E-Print Network [OSTI]

    Haberl, J. S.

    1993-01-01

    ESL-TR-93/04-07 Economic Calculations for the ASHRAE Handbook Jeff S. Haberl Dept. of Mechanical Engineering Texas A&M University College Station, TX 77843-3123 For any proposed capital investment, the capital and interest costs, salvage costs... Office, Washington, D.C. BIBLIOGRAPHY ASTM. 1985. Definition of terms relating to building economics. ASTM Standard E933-S5. ASTM, Philadelphia. Kurtz, M. 1984. Handbook of engineering economics: A guide for engineers, technicians, scientists and managers...

  3. Permeability Calculation in a Fracture Network - 12197

    SciTech Connect (OSTI)

    Lee, Cheo Kyung; Kim, Hyo Won [Handong Global University, 3 Namsong-ri, Heunghae-eub, Buk-gu, Pohang, Kyungbuk, 791-708 (Korea, Republic of); Yim, Sung Paal [Korea Atomic Energy Research Institute, Yusong, Daejon, 305-600 (Korea, Republic of)

    2012-07-01

    Laminar flow of a viscous fluid in the pore space of a saturated fractured rock medium is considered to calculate the effective permeability of the medium. The effective permeability is determined from the flow field which is calculated numerically by using the finite element method. The computation of permeability components is carried out with a few different discretizations for a number of fracture arrangements. Various features such as flow field in the fracture channels, the convergence of permeability, and the variation of permeability among different fracture networks are discussed. The longitudinal permeability in general appears greater than the transverse ones. The former shows minor variations with fracture arrangement whereas the latter appears to be more sensitive to the arrangement. From the calculations of the permeability in a rock medium with a fracture network (two parallel fractures aligned in the direction of 45-deg counterclockwise from the horizontal and two connecting fractures(narrowing, parallel and widening) the following conclusions are drawn. 1. The permeability of fractured medium not only depends on the primary orientation of the main fractures but also is noticeably influenced by the connecting fractures in the medium. 2. The transverse permeability (the permeability in the direction normal to the direction of the externally imposed macro-scale pressure gradient) is only a fraction of the longitudinal one, but is sensitive to the arrangement of the connecting fractures. 3. It is important to figure out the pattern of the fractures that connect (or cross) the main fractures for reliable calculation of the transverse permeability. (authors)

  4. Free Energy Calculation in MD Simulation

    E-Print Network [OSTI]

    Nielsen, Steven O.

    Free Energy Calculation in MD Simulation #12;Basic Thermodynamics Helmoholtz free energy A = U ­ TS + i Ni dA = wrev (reversible, const N V T) eq (22.9) McQuarrie & Simon Gibbs free energy G = U;Implication of Free Energy A B Keq = [A]/[B] Keq = exp (-G0 /RT) G0 = -RT ln Keq G = G0 + RT ln Q G > 0

  5. Iron loss calculation for synchronous reluctance machines

    SciTech Connect (OSTI)

    Leonardi, F.; Matsuo, T.; Lipo, T.A. [Univ. of Wisconsin, Madison, WI (United States)

    1995-12-31

    A numerical method for iron loss calculation is presented in this paper. The method is suitable for any synchronous and most dc machines, especially if the current waveforms are known a priori . This technique will be principally useful for high speed machines and in particular for the synchronous reluctance machines and in particular for the synchronous reluctance machine, where the iron losses are often an important issue. The calculation is based on Finite Element Analysis, which provides the flux density waveforms in the iron, and on the Fourier Analysis of these waveforms. Several Finite Element Simulations are necessary to obtain the induced voltage versus time waveforms. To reduce the post-processing time the majority of the elements of the model are grouped together to create super elements. Also the periodicity of the motor can be used to reduce the number of required simulations. The method is applied to the calculation of the iron losses of a synchronous reluctance generator, and a number of interesting results are discussed in the paper.

  6. Agriculture-related radiation dose calculations

    SciTech Connect (OSTI)

    Furr, J.M.; Mayberry, J.J.; Waite, D.A.

    1987-10-01

    Estimates of radiation dose to the public must be made at each stage in the identification and qualification process leading to siting a high-level nuclear waste repository. Specifically considering the ingestion pathway, this paper examines questions of reliability and adequacy of dose calculations in relation to five stages of data availability (geologic province, region, area, location, and mass balance) and three methods of calculation (population, population/food production, and food production driven). Calculations were done using the model PABLM with data for the Permian and Palo Duro Basins and the Deaf Smith County area. Extra effort expended in gathering agricultural data at succeeding environmental characterization levels does not appear justified, since dose estimates do not differ greatly; that effort would be better spent determining usage of food types that contribute most to the total dose; and that consumption rate and the air dispersion factor are critical to assessment of radiation dose via the ingestion pathway. 17 refs., 9 figs., 32 tabs.

  7. Criticality calculations for Step-2 GPHS modules.

    SciTech Connect (OSTI)

    Hensen, Danielle Lynn; Lipinski, Ronald J.

    2007-08-01

    The Multi-Mission Radioisotope Thermoelectric Generator (MMRTG) will use an improved version of the General Purpose Heat Source (GPHS) module as its source of thermal power. This new version, referred to as the Step-2 GPHS Module, has additional and thicker layers of carbon fiber material (Fine Weaved Pierced Fabric) for increased strength over the original GPHS module. The GPHS uses alpha decay of {sup 238}Pu in the oxide form as the primary source of heat, and small amounts of other actinides are also present in the oxide fuel. Criticality calculations have been performed by previous researchers on the original version of the GPHS module (Step 0). This paper presents criticality calculations for the present Step-2 version. The Monte Carlo N-Particle eXtended code (MCNPX) was used for these calculations. Numerous configurations of GPHS module arrays surrounded by wet sand and other materials (to reflect the neutrons back into the stack with minimal absorption) were modeled. For geometries with eight GPHS modules (from a single MMRTG) surrounded by wet sand, the configuration is extremely sub-critical; k{sub eff} is about 0.3. It requires about 1000 GPHS modules (from 125 MMRTGs) in a close-spaced stack to approach criticality (k{sub eff} = 1.0) when surrounded by wet sand. The effect of beryllium in the MMRTG was found to be relatively small.

  8. Criticality Calculations for Step-2 GPHS Modules

    SciTech Connect (OSTI)

    Lipinski, Ronald J. [Advanced Nuclear Concepts Department, Sandia National Laboratories, P.O Box 5800, Albuquerque, NM 87185 (United States); Hensen, Danielle L. [Risk and Reliability Department Sandia National Laboratories, P.O Box 5800, Albuquerque, NM 87185 (United States)

    2008-01-21

    The Multi-Mission Radioisotope Thermoelectric Generator (MMRTG) will use an improved version of the General Purpose Heat Source (GPHS) module as its source of thermal power. This new version, referred to as the Step-2 GPHS Module, has additional and thicker layers of carbon fiber material (Fine Weaved Pierced Fabric) for increased strength over the original GPHS module. The GPHS uses alpha decay of {sup 238}Pu in the oxide form as the primary source of heat, and small amounts of other actinides are also present in the oxide fuel. Criticality calculations have been performed by previous researchers on the original version of the GPHS module (Step 0). This paper presents criticality calculations for the present Step-2 version. The Monte Carlo N-Particle eXtended code (MCNPX) was used for these calculations. Numerous configurations of GPHS module arrays surrounded by wet sand and other materials (to reflect the neutrons back into the stack with minimal absorption) were modeled. For geometries with eight GPHS modules (from a single MMRTG) surrounded by wet sand, the configuration is extremely sub-critical; k{sub eff} is about 0.3. It requires about 1000 GPHS modules (from 125 MMRTGs) in a close-spaced stack to approach criticality (k{sub eff} = 1.0) when surrounded by wet sand. The effect of beryllium in the MMRTG was found to be relatively small.

  9. Advanced Neutronics Tools for BWR Design Calculations

    SciTech Connect (OSTI)

    Santamarina, A.; Hfaiedh, N.; Letellier, R.; Sargeni, A.; Vaglio, C. [CEA-Cadarache, 13108 St Paul lez Durance Cedex (France); Marotte, V. [AREVA NP SAS (France); Misu, S. [AREVA NP GmbH (Germany); Zmijarevic, I. [CEA-Saclay, 91191 Gif-sur-Yvette Cedex (France)

    2006-07-01

    This paper summarizes the developments implemented in the new APOLLO2.8 neutronics tool to meet the required target accuracy in LWR applications, particularly void effects and pin-by-pin power map in BWRs. The Method Of Characteristics was developed to allow efficient LWR assembly calculations in 2D-exact heterogeneous geometry; resonant reaction calculation was improved by the optimized SHEM-281 group mesh, which avoids resonance self-shielding approximation below 23 eV, and the new space-dependent method for resonant mixture that accounts for resonance overlapping. Furthermore, a new library CEA2005, processed from JEFF3.1 evaluations involving feedback from Critical Experiments and LWR P.I.E, is used. The specific '2005-2007 BWR Plan' settled to demonstrate the validation/qualification of this neutronics tool is described. Some results from the validation process are presented: the comparison of APOLLO2.8 results to reference Monte Carlo TRIPOLI4 results on specific BWR benchmarks emphasizes the ability of the deterministic tool to calculate BWR assembly multiplication factor within 200 pcm accuracy for void fraction varying from 0 to 100%. The qualification process against the BASALA mock-up experiment stresses APOLLO2.8/CEA2005 performances: pin-by-pin power is always predicted within 2% accuracy, reactivity worth of B4C or Hf cruciform control blade, as well as Gd pins, is predicted within 1.2% accuracy. (authors)

  10. Hybrid reduced order modeling for assembly calculations

    SciTech Connect (OSTI)

    Bang, Y.; Abdel-Khalik, H. S.; Jessee, M. A.; Mertyurek, U.

    2013-07-01

    While the accuracy of assembly calculations has considerably improved due to the increase in computer power enabling more refined description of the phase space and use of more sophisticated numerical algorithms, the computational cost continues to increase which limits the full utilization of their effectiveness for routine engineering analysis. Reduced order modeling is a mathematical vehicle that scales down the dimensionality of large-scale numerical problems to enable their repeated executions on small computing environment, often available to end users. This is done by capturing the most dominant underlying relationships between the model's inputs and outputs. Previous works demonstrated the use of the reduced order modeling for a single physics code, such as a radiation transport calculation. This manuscript extends those works to coupled code systems as currently employed in assembly calculations. Numerical tests are conducted using realistic SCALE assembly models with resonance self-shielding, neutron transport, and nuclides transmutation/depletion models representing the components of the coupled code system. (authors)

  11. Radiative accelerations for evolutionary model calculations

    SciTech Connect (OSTI)

    Richer, J.; Michaud, G.; Rogers, F.; Iglesias, C.; Turcotte, S.; LeBlanc, F.

    1998-01-01

    Monochromatic opacities from the OPAL database have been used to calculate radiative accelerations for the 21 included chemical species. The 10{sup 4} frequencies used are sufficient to calculate the radiative accelerations of many elements for T{gt}10{sup 5}K, using frequency sampling. This temperature limit is higher for less abundant elements. As the abundances of Fe, He, or O are varied, the radiative acceleration of other elements changes, since abundant elements modify the frequency dependence of the radiative flux and the Rosseland opacity. Accurate radiative accelerations for a given element can only be obtained by allowing the abundances of the species that contribute most to the Rosseland opacity to vary during the evolution and recalculating the radiative accelerations and the Rosseland opacity during the evolution. There are physical phenomena that cannot be included in the calculations if one uses only the OPAL data. For instance, one should correct for the momentum given to the electron in a photoionization. Such effects are evaluated using atomic data from Opacity Project, and correction factors are given. {copyright} {ital 1998} {ital The American Astronomical Society}

  12. Fragment Yields Calculated in a Time-Dependent Microscopic Theory...

    Office of Scientific and Technical Information (OSTI)

    Fragment Yields Calculated in a Time-Dependent Microscopic Theory of Fission Citation Details In-Document Search Title: Fragment Yields Calculated in a Time-Dependent Microscopic...

  13. Energy Department Report Calculates Emissions and Costs of Power...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Calculates Emissions and Costs of Power Plant Cycling Necessary for Increased Wind and Solar in the West Energy Department Report Calculates Emissions and Costs of Power Plant...

  14. Illustrative Calculation of Economics for Heat Pump and "Grid...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Illustrative Calculation of Economics for Heat Pump and "Grid-Enabled" Water Heaters Illustrative Calculation of Economics for Heat Pump and "Grid-Enabled" Water Heaters Rate...

  15. Calculation of nuclear reaction cross sections on excited nuclei...

    Office of Scientific and Technical Information (OSTI)

    Calculation of nuclear reaction cross sections on excited nuclei with the coupled-channels method Citation Details In-Document Search Title: Calculation of nuclear reaction cross...

  16. Touschek Lifetime Calculations for NSLS-II

    SciTech Connect (OSTI)

    Nash,B.; Kramer, S.

    2009-05-04

    The Touschek effect limits the lifetime for NSLS-II. The basic mechanism is Coulomb scattering resulting in a longitudinal momentum outside the momentum aperture. The momentum aperture results from a combination of the initial betatron oscillations after the scatter and the non-linear properties determining the resultant stability. We find that higher order multipole errors may reduce the momentum aperture, particularly for scattered particles with energy loss. The resultant drop in Touschek lifetime is minimized, however, due to less scattering in the dispersive regions. We describe these mechanisms, and present calculations for NSLS-II using a realistic lattice model including damping wigglers and engineering tolerances.

  17. Excited state contamination in nucleon structure calculations

    E-Print Network [OSTI]

    Jeremy Green; Stefan Krieg; John Negele; Andrew Pochinsky; Sergey Syritsyn

    2011-11-28

    Among the sources of systematic error in nucleon structure calculations is contamination from unwanted excited states. In order to measure this systematic error, we vary the operator insertion time and source-sink separation independently. We compute observables for three source-sink separations between 0.93 fm and 1.39 fm using clover-improved Wilson fermions and pion masses as low as 150 MeV. We explore the use of a two-state model fit to subtract off the contribution from excited states.

  18. Calculation of Neutral Beam Injection into SSPX

    SciTech Connect (OSTI)

    Pearlstein, L D; Casper, T A; Hill, D N; LoDestro, L L; McLean, H S

    2006-06-13

    The SSPX spheromak experiment has achieved electron temperatures of 350eV and confinement consistent with closed magnetic surfaces. In addition, there is evidence that the experiment may be up against an operational beta limit for Ohmic heating. To test this barrier, there are firm plans to add two 0.9MW Neutral Beam (NB) sources to the experiment. A question is whether the limit is due to instability. Since the deposited Ohmic power in the core is relatively small the additional power from the beams is sufficient to significantly increase the electron temperature. Here we present results of computations that will support this contention. We have developed a new NB module to calculate the orbits of the injected fast fast-ions. The previous computation made heavy use of tokamak ordering which fails for a tight-aspect-ratio device, where B{sub tor} {approx} B{sub pol}. The model calculates the deposition from the NFREYA package [1]. The neutral from the CX deposition is assumed to be ionized in place, a high-density approximation. The fast ions are then assumed to fill a constant angular momentum orbit. And finally, the fast ions immediately assume the form of a dragged down distribution. Transfer rates are then calculated from this distribution function [2]. The differential times are computed from the orbit times and the particle weights in each flux zone (the sampling bin) are proportional to the time spent in the zone. From this information the flux-surface-averaged profiles are obtained and fed into the appropriate transport equation. This procedure is clearly approximate, but accurate enough to help guide experiments. A major advantage is speed: 5000 particles can be processed in under 4s on our fastest LINUX box. This speed adds flexibility by enabling a ''large'' number of predictive studies. Similar approximations, without the accurate orbit calculation presented here, had some success comparing with experiment and TRANSP [3]. Since our procedure does not have multiple CX and relies on disparate time scales, more detailed understanding requires a ''complete'' NB package such as the NUBEAM [4] module, which follows injected fast ions along with their generations until they enter the main thermal distribution.

  19. Microscopic calculations in asymmetric nuclear matter

    E-Print Network [OSTI]

    D. Alonso; F. Sammarruca

    2003-02-06

    A microscopic calculation of the equation of state for asymmetric nuclear matter is presented. We employ realistic nucleon-nucleon forces and operate within the Dirac-Brueckner-Hartree-Fock approach to nuclear matter. The focal point of this paper is a (momentum-space) G-matrix which properly accounts for the asymmetry between protons and neutrons. This will merge naturally into the development of an effective interaction suitable for applications to asymmetric nuclei, which will be the object of extensive study in the future.

  20. Calculations of Surface Thermal-Expansion 

    E-Print Network [OSTI]

    KENNER, VE; Allen, Roland E.

    1973-01-01

    expansion. At high temperatures, the results for the surface thermal expansion are in agreement with the prediction of an approximate model which we gave earlier, +surface/abu)k ?(3/4) & ur ) su f / (0 )b lk At lOW temperatureS, a,???e/ab?,k paSSeS thr... influence the shifts in the Bragg peaks which are observed experimentally, as has been found to be the case in other attempts to measure surface thermal expansion. A nonkinematical calculation of temperature effects in low-energy-electron diffraction from...

  1. Linear Transformation Method for Multinuclide Decay Calculation

    SciTech Connect (OSTI)

    Ding Yuan

    2010-12-29

    A linear transformation method for generic multinuclide decay calculations is presented together with its properties and implications. The method takes advantage of the linear form of the decay solution N(t) = F(t)N{sub 0}, where N(t) is a column vector that represents the numbers of atoms of the radioactive nuclides in the decay chain, N{sub 0} is the initial value vector of N(t), and F(t) is a lower triangular matrix whose time-dependent elements are independent of the initial values of the system.

  2. Distributed Energy Calculator | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION J APPENDIX E LISTStar2-0057-EA Jump to: navigation,DepartmentCalculator Jump to: navigation, search

  3. Cool Roof Calculator | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTIONRobertsdale, Alabama (Utility Company)| Open(Evans, EtInformationRoof Calculator Jump to:

  4. Calculating chiller emissions and source energy use

    SciTech Connect (OSTI)

    Aumann, D.J. [Bevilacqua-Knight, Inc., Oakland, CA (United States)

    1996-12-31

    Various analyses have compared the emissions and over-all source energy use of different chillers. However, these analyses are typically based on national or regional electric power plant annual averages or rely on outdated emissions data that do not account for scrubbers and other pollution controls applied in response to the 1990 Clean Air Act Amendments (CAAA). Other analyses have used power generation data for a specific utility but require hourly generation profiles, which are difficult to obtain. Thus, many of the existing models are either too general to provide valuable information or too complex to be practical for the day-to-day applications engineers face. This paper introduces a simple yet reliable hand calculation method for estimating the combustion-related emissions and source energy use of gas and electric chillers. The user needs to supply only two inputs: annual chiller system energy use and the utility`s power generation mix during chiller operation. The analysis supplies electric power plant heat rates and emission factors. Referenced guidelines are documented for all calculation inputs.

  5. Zero energy scattering calculation in Euclidean space

    E-Print Network [OSTI]

    Carbonell, J

    2016-01-01

    We show that the Bethe-Salpeter equation for the scattering amplitude in the limit of zero incident energy can be transformed into a purely Euclidean form, as it is the case for the bound states. The decoupling between Euclidean and Minkowski amplitudes is only possible for zero energy scattering observables and allows determining the scattering length from the Euclidean Bethe-Salpeter amplitude. Such a possibility strongly simplifies the numerical solution of the Bethe-Salpeter equation and suggests an alternative way to compute the scattering length in Lattice Euclidean calculations without using the Luscher formalism. The derivations contained in this work were performed for scalar particles and one-boson exchange kernel. They can be generalized to the fermion case and more involved interactions.

  6. Followup calculations for the UVAR LEU conversion

    SciTech Connect (OSTI)

    Rydin, R.A.; Hosticka, B.; Burns, T. [Univ. of Virginia, Charlottesville, VA (United States). Dept. of Mechanical, Aerospace and Nuclear Engineering] [and others

    1995-12-31

    The UVAR reactor was successfully converted to LEU fuel in April 1994. Void coefficient measurements were made on the 4-by-4 fully-graphite-reflected LEU-1 core configuration, and an isothermal temperature coefficient measurement was made on the operational 4-by-5 partially-graphite-reflected LEU-2 core configuration. Both of these experiments have now been modeled in their critical configurations using the 3DBUM code. The LEU cores were also modeled using the Monte Carlo code MCNP in order to obtain a neutron/gamma source for BNCT filter design calculations. Advanced BNCT filters have been evaluated using both MCNP and the discrete ordinates code DORT. The results indicate that the UVAR would be an ideal source for the BNCT treatment of brain tumors.

  7. Benchmark On Sensitivity Calculation (Phase III)

    SciTech Connect (OSTI)

    Ivanova, Tatiana [IRSN; Laville, Cedric [IRSN; Dyrda, James [Atomic Weapons Establishment; Mennerdahl, Dennis [E. Mennerdahl Systems; Golovko, Yury [Institute of Physics and Power Engineering (IPPE), Obninsk, Russia; Raskach, Kirill [Institute of Physics and Power Engineering (IPPE), Obninsk, Russia; Tsiboulia, Anatoly [Institute of Physics and Power Engineering (IPPE), Obninsk, Russia; Lee, Gil Soo [Korea Institute of Nuclear Safety (KINS); Woo, Sweng-Woong [Korea Institute of Nuclear Safety (KINS); Bidaud, Adrien [Labratoire de Physique Subatomique et de Cosmolo-gie (LPSC); Patel, Amrit [NRC; Bledsoe, Keith C [ORNL; Rearden, Bradley T [ORNL; Gulliford, J. [OECD Nuclear Energy Agency

    2012-01-01

    The sensitivities of the keff eigenvalue to neutron cross sections have become commonly used in similarity studies and as part of the validation algorithm for criticality safety assessments. To test calculations of the sensitivity coefficients, a benchmark study (Phase III) has been established by the OECD-NEA/WPNCS/EG UACSA (Expert Group on Uncertainty Analysis for Criticality Safety Assessment). This paper presents some sensitivity results generated by the benchmark participants using various computational tools based upon different computational methods: SCALE/TSUNAMI-3D and -1D, MONK, APOLLO2-MORET 5, DRAGON-SUSD3D and MMKKENO. The study demonstrates the performance of the tools. It also illustrates how model simplifications impact the sensitivity results and demonstrates the importance of 'implicit' (self-shielding) sensitivities. This work has been a useful step towards verification of the existing and developed sensitivity analysis methods.

  8. A primer for criticality calculations with DANTSYS

    SciTech Connect (OSTI)

    Busch, R.D.

    1997-08-01

    With the closure of many experimental facilities, the nuclear safety analyst has to rely on computer calculations to identify safe limits for the handling and storage of fissile materials. Although deterministic methods often do not provide exact models of a system, a substantial amount of reliable information on nuclear systems can be obtained using these methods if the user understands their limitations. To guide criticality specialists in this area, the Nuclear Criticality Safety Group at the University of New Mexico (UNM) in cooperation with the Radiation Transport Group at Los Alamos National Laboratory (LANL) has designed a primer to help the analyst understand and use the DANTSYS deterministic transport code for nuclear criticality safety analyses. DANTSYS is the new name of the group of codes formerly known as: ONEDANT, TWODANT, TWOHEX, TWOGQ, and THREEDANT. The primer is designed to teach bu example, with each example illustrating two or three DANTSYS features useful in criticality analyses. Starting with a Quickstart chapter, the primer gives an overview of the basic requirements for DANTSYS input and allows the user to quickly run a simple criticality problem with DANTSYS. Each chapter has a list of basic objectives at the beginning identifying the goal of the chapter and the individual DANTSYS features covered in detail in the chapter example problems. On completion of the primer, it is expected that the user will be comfortable doing criticality calculations with DANTSYS and can handle 60--80% of the situations that normally arise in a facility. The primary provides a set of input files that can be selective modified by the user to fit each particular problem.

  9. Development of a Roof Savings Calculator

    SciTech Connect (OSTI)

    New, Joshua Ryan [ORNL] [ORNL; Miller, William A [ORNL] [ORNL; Desjarlais, Andre Omer [ORNL] [ORNL; Erdem, Ender [Lawrence Berkeley National Laboratory (LBNL)] [Lawrence Berkeley National Laboratory (LBNL); Huang, Joe [Lawrence Berkeley National Laboratory (LBNL)] [Lawrence Berkeley National Laboratory (LBNL)

    2011-01-01

    A web-based Roof Savings Calculator (RSC) has been deployed for the Department of Energy as an industry-consensus tool to help building owners, manufacturers, distributors, contractors and researchers easily run complex roof and attic simulations. This tool employs the latest web technologies and usability design to provide an easy input interface to an annual simulation of hour-by-hour, whole-building performance using the world-class simulation tools DOE-2.1E and AtticSim. Building defaults were assigned and can provide estimated annual energy and cost savings after the user selects nothing more than building location. In addition to cool reflective roofs, the RSC tool can simulate multiple roof types at arbitrary inclinations. There are options for above sheathing ventilation, radiant barriers, and low-emittance surfaces. The tool also accommodates HVAC ducts either in the conditioned space or in the attic with custom air leakage rates. Multiple layers of building materials, ceiling and deck insulation, and other parameters can be compared side-by-side to generate an energy/cost savings estimate between two buildings. The RSC tool was benchmarked against field data for demonstration homes in Ft. Irwin, CA.

  10. Development of a Roof Savings Calculator

    SciTech Connect (OSTI)

    New, Joshua Ryan [ORNL] [ORNL; Miller, William A [ORNL] [ORNL; Huang, Joe [Lawrence Berkeley National Laboratory (LBNL)] [Lawrence Berkeley National Laboratory (LBNL); Erdem, Ender [Lawrence Berkeley National Laboratory (LBNL)] [Lawrence Berkeley National Laboratory (LBNL)

    2011-01-01

    A web-based Roof Savings Calculator (RSC) has been deployed for the Department of Energy as an industry-consensus tool to help building owners, manufacturers, distributors, contractors and researchers easily run complex roof and attic simulations. This tool employs the latest web technologies and usability design to provide an easy input interface to an annual simulation of hour-by-hour, whole-building performance using the world-class simulation tools DOE-2.1E and AtticSim. Building defaults were assigned and can provide annual energy and cost savings after the user selects nothing more than building location. In addition to cool reflective roofs, the RSC tool can simulate multiple roof types at arbitrary inclinations. There are options for above sheathing ventilation, radiant barriers and low-emittance surfaces. The tool also accommodates HVAC ducts either in the conditioned space or in the attic with custom air leakage rates. Multiple layers of thermal mass, ceiling insulation and other parameters can be compared side-by-side to generate energy/cost savings between two buildings. The RSC tool was benchmarked against field data for demonstration homes in Ft Irwin, CA.

  11. Visual Analytics for Roof Savings Calculator Ensembles

    SciTech Connect (OSTI)

    Jones, Chad [University of California, Davis] [University of California, Davis; New, Joshua Ryan [ORNL] [ORNL; Sanyal, Jibonananda [ORNL] [ORNL; Ma, Kwan-Liu [University of California, Davis] [University of California, Davis

    2012-01-01

    The Roof Savings Calculator (RSC) has been deployed for DOE as an industry-consensus, web-based tool for easily running complex building energy simulations. These simulations allow both homeowners and experts to determine building-specific cost and energy savings for modern roof and attic technologies. Using a database of over 3 million RSC simulations for different combinations of parameters, we have built a visual analytics tool to assist in the exploration and identification of features in the data. Since the database contains multiple variables, both categorical and continuous, we employ a coordinated multi-view approach that allows coordinated feature exploration through multiple visualizations at once. The main component of our system, a parallel coordinates view, has been adapted to handle large-scale, mixed data types as are found in RSC simulations. Other visualizations include map coordinated plots, high dynamic range (HDR) line plot rendering, and an intuitive user interface. We demonstrate these techniques with several use cases that have helped identify software and parametric simulation issues.

  12. PEP-X IMPEDANCE AND INSTABILITY CALCULATIONS

    SciTech Connect (OSTI)

    Bane, K.L.F.; Lee, L.-Q.; Ng, C.; Stupakov, G.; au Wang, L.; Xiao, L.; /SLAC

    2010-08-25

    PEP-X, a next generation, ring-based light source is designed to run with beams of high current and low emittance. Important parameters are: energy 4.5 GeV, circumference 2.2 km, beam current 1.5 A, and horizontal and vertical emittances, 185 pm by 8 pm. In such a machine it is important that impedance driven instabilities not degrade the beam quality. In this report they study the strength of the impedance and its effects in PEP-X. For the present, lacking a detailed knowledge of the vacuum chamber shape, they create a straw man design comprising important vacuum chamber objects to be found in the ring, for which they then compute the wake functions. From the wake functions they generate an impedance budget and a pseudo-Green function wake representing the entire ring, which they, in turn, use for performing microwave instability calculations. In this report they, in addition, consider in PEP-X the transverse mode-coupling, multi-bunch transverse, and beam-ion instabilities.

  13. The First Calculation of Fractional Jets

    E-Print Network [OSTI]

    Daniele Bertolini; Jesse Thaler; Jonathan R. Walsh

    2015-05-14

    In collider physics, jet algorithms are a ubiquitous tool for clustering particles into discrete jet objects. Event shapes offer an alternative way to characterize jets, and one can define a jet multiplicity event shape, which can take on fractional values, using the framework of "jets without jets". In this paper, we perform the first analytic studies of fractional jet multiplicity $\\tilde{N}_{\\rm jet}$ in the context of $e^+e^-$ collisions. We use fixed-order QCD to understand the $\\tilde{N}_{\\rm jet}$ cross section at order $\\alpha_s^2$, and we introduce a candidate factorization theorem to capture certain higher-order effects. The resulting distributions have a hybrid jet algorithm/event shape behavior which agrees with parton shower Monte Carlo generators. The $\\tilde{N}_{\\rm jet}$ observable does not satisfy ordinary soft-collinear factorization, and the $\\tilde{N}_{\\rm jet}$ cross section exhibits a number of unique features, including the absence of collinear logarithms and the presence of soft logarithms that are purely non-global. Additionally, we find novel divergences connected to the energy sharing between emissions, which are reminiscent of rapidity divergences encountered in other applications. Given these interesting properties of fractional jet multiplicity, we advocate for future measurements and calculations of $\\tilde{N}_{\\rm jet}$ at hadron colliders like the LHC.

  14. Handbook of Industrial Engineering Equations, Formulas, and Calculations

    SciTech Connect (OSTI)

    Badiru, Adedeji B; Omitaomu, Olufemi A

    2011-01-01

    The first handbook to focus exclusively on industrial engineering calculations with a correlation to applications, Handbook of Industrial Engineering Equations, Formulas, and Calculations contains a general collection of the mathematical equations often used in the practice of industrial engineering. Many books cover individual areas of engineering and some cover all areas, but none covers industrial engineering specifically, nor do they highlight topics such as project management, materials, and systems engineering from an integrated viewpoint. Written by acclaimed researchers and authors, this concise reference marries theory and practice, making it a versatile and flexible resource. Succinctly formatted for functionality, the book presents: Basic Math Calculations; Engineering Math Calculations; Production Engineering Calculations; Engineering Economics Calculations; Ergonomics Calculations; Facility Layout Calculations; Production Sequencing and Scheduling Calculations; Systems Engineering Calculations; Data Engineering Calculations; Project Engineering Calculations; and Simulation and Statistical Equations. It has been said that engineers make things while industrial engineers make things better. To make something better requires an understanding of its basic characteristics and the underlying equations and calculations that facilitate that understanding. To do this, however, you do not have to be computational experts; you just have to know where to get the computational resources that are needed. This book elucidates the underlying equations that facilitate the understanding required to improve design processes, continuously improving the answer to the age-old question: What is the best way to do a job?

  15. Supporting Calculations For Submerged Bed Scrubber Condensate Disposal Preconceptual Study

    SciTech Connect (OSTI)

    Pajunen, A. J.; Tedeschi, A. R.

    2012-09-18

    This document provides supporting calculations for the preparation of the Submerged Bed Scrubber Condensate Disposal Preconceptual Study report The supporting calculations include equipment sizing, Hazard Category determination, and LAW Melter Decontamination Factor Adjustments.

  16. A comparison of material balance calculations based on equilibrium ratios with Schilthuis balance calculations 

    E-Print Network [OSTI]

    Clanton, John L

    1956-01-01

    . CALCULATION OF OIL INITIALLY IN PLACE BY SCHILTHUIS MATERIAL BALANCE . . . ZO 6. MATERIAL BALANCE BASED ON EQUILIBRIUM CONSTANTS 7. DISCUSSION OF RESULTS 8. CONCLUSIONS 9. ACKNOWLEDGEMENT 10. REFERENCES 11. BIBLIOGRAPHY , 36 . 38 39 LIST... OF FIGURES AND TABLES FIGURES FOLLOWING PAGE Isovol Map of Scurry Reef Reservoir 22 Histogram of Production, Gas-Oil Ratio, Pressure and Water Injection History. Shrinkage of Scurry Reef Reservoir Oil, Scurry County, Texas. Gas Volumes Liberated from...

  17. TDHF fusion calculations for spherical+deformed systems

    E-Print Network [OSTI]

    A. S. Umar; V. E. Oberacker

    2006-04-04

    We outline a formalism to carry out TDHF calculations of fusion cross sections for spherical + deformed nuclei. The procedure incorporates the dynamic alignment of the deformed nucleus into the calculation of the fusion cross section. The alignment results from multiple E2/E4 Coulomb excitation of the ground state rotational band. Implications for TDHF fusion calculations are discussed. TDHF calculations are done in an unrestricted three-dimensional geometry using modern Skyrme force parametrizations.

  18. hp calculators HP 50g Confidence Intervals Real Estate

    E-Print Network [OSTI]

    Vetter, Frederick J.

    hp calculators HP 50g Confidence Intervals ­ Real Estate The STAT menu Confidence Intervals Practice finding confidence intervals ­ Real Estate #12;hp calculators HP 50g Confidence Intervals ­ Real Estate hp calculators - 2 - HP 50g Confidence Intervals ­ Real Estate The STAT menu The Statistics menu

  19. hp calculators HP 50g Hypothesis tests Real Estate

    E-Print Network [OSTI]

    Vetter, Frederick J.

    hp calculators HP 50g Hypothesis tests ­ Real Estate The STAT menu Hypothesis tests Practice evaluating hypothesis tests ­ Real Estate #12;hp calculators HP 50g Hypothesis tests ­ Real Estate hp calculators - 2 - HP 50g Hypothesis tests ­ Real Estate The STAT menu The Statistics menu is accessed from

  20. The melting lines of model systems calculated from coexistence simulations

    E-Print Network [OSTI]

    Song, Xueyu

    rapidly as a function of the potential cutoff, indicating that long-range corrections to the free energies of the solid and liquid phases very nearly cancel. This approach provides an alternative to traditional methods them. Tradition- ally, these calculations have been made using free energy calculations: by calculating

  1. Once-through steam-generator sensitivity calculations

    SciTech Connect (OSTI)

    Steiner, J.L.; Siebe, D.A.

    1988-01-01

    A series of TRAC-PF1/MOD2 thermal-hydraulic calculations has been performed to determine the effect of uncertainties in modeling once through steam-generator (OTSG) secondary-side phenomena on the calculated behavior of Babcock and Wilcox power plants. The calculations were performed by varying parameters in correlations for the secondary-side phenomena. The parameters and transients were chosen to show the maximum expected sensitivity of the calculated results to the parameter variations. The parameters were then varied over a range representing the estimated uncertainty in the correlation. In this manner, the sensitivity if the calculated plant behavior to the modeling uncertainties was determined with a reasonable number of calculations. The sensitivity of calculated plant behavior to variations in interfacial heat-transfer in the OTSG secondaries was determined in a series of steam-generator overfill transient calculations. Calculations were performed for a main steam line break (MSLB) transient to quantify the sensitivity to variations in interfacial drag in the secondaries; the interfacial drag was varied in these calculations to indicate the effects of entrainment and de-entrainment processes, for which no specific models exist in the code. In addition to the transient calculations, a series of steady-state calculations was performed to determine the sensitivity of the OTSG primary-to-secondary heat transfer to the assumed fraction of tubes wetted by the auxiliary feedwater (AFW) injection. The plant model used for the sensitivity calculations was qualified by performing a benchmark calculation for a natural circulation test in the TMI-1 plant.

  2. A Cosmology Calculator for the World Wide Web

    E-Print Network [OSTI]

    Edward L. Wright

    2006-10-10

    A cosmology calculator that computes times and distances as a function of redshift for user-defined cosmological parameters is available on the World Wide Web. This note gives the formulae used by the cosmology calculator and discusses some of its implementation. A version of the calculator that allows one to specify the equation of state parameter w and w' and neutrino masses, and a version for converting the light travel times usually given in the popular press into redshifts are also available.

  3. Binding Energies in Benzene Dimers: Nonlocal Density Functional Calculations

    E-Print Network [OSTI]

    Aaron Puzder; Maxime Dion; David C. Langreth

    2005-09-15

    The interaction energy and minimum energy structure for different geometries of the benzene dimer has been calculated using the recently developed nonlocal correlation energy functional for calculating dispersion interactions. The comparison of this straightforward and relatively quick density functional based method with recent calculations can elucidate how the former, quicker method might be exploited in larger more complicated biological, organic, aromatic, and even infinite systems such as molecules physisorbed on surfaces, and van der Waals crystals.

  4. Multigroup Radiation Transport in Supernova Light Curve Calculations...

    Office of Scientific and Technical Information (OSTI)

    Multigroup Radiation Transport in Supernova Light Curve Calculations Even, Wesley P. Los Alamos National Laboratory; Frey, Lucille H. Los Alamos National Laboratory; Fryer,...

  5. Multigroup Radiation Transport in Supernova Light Curve Calculations...

    Office of Scientific and Technical Information (OSTI)

    Technical Report: Multigroup Radiation Transport in Supernova Light Curve Calculations Citation Details In-Document Search Title: Multigroup Radiation Transport in Supernova Light...

  6. Energy savings estimates and cost benefit calculations for high...

    Office of Scientific and Technical Information (OSTI)

    Energy savings estimates and cost benefit calculations for high performance relocatable classrooms Citation Details In-Document Search Title: Energy savings estimates and cost...

  7. Integrated System Transmission and Ancillary Services Rate Calculation

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Western Area Power Administration Basin Electric Power Cooperative Heartland Consumers Power District 1 Integrated System Transmission and Ancillary Services Rate Calculation...

  8. Integrated System Transmission and Ancillary Services Rate Calculation

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    System Transmission and Ancillary Services 2013 Rate True-up Calculation Western Area Power Administration Basin Electric Power Cooperative Heartland Consumers Power District 1...

  9. XOP : a graphical user interface for spectral calculations and...

    Office of Scientific and Technical Information (OSTI)

    XOP : a graphical user interface for spectral calculations and x-ray optics utilities. Citation Details In-Document Search Title: XOP : a graphical user interface for spectral...

  10. Qualified Software for Calculating Commercial Building Tax Deductions

    Office of Energy Efficiency and Renewable Energy (EERE)

    On this page you'll find a list of qualified computer software for calculating commercial building energy and power cost savings that meet federal tax incentive requirements.

  11. Quantum Monte Carlo Calculations of Light Nuclei Using Chiral...

    Office of Scientific and Technical Information (OSTI)

    Details In-Document Search This content will become publicly available on November 4, 2015 Title: Quantum Monte Carlo Calculations of Light Nuclei Using Chiral Potentials...

  12. A Method for Calculating Reference Evapotranspiration on Daily Time Scales

    E-Print Network [OSTI]

    Farmer, William

    Measures of reference evapotranspiration are essential for applications of agricultural management and water resources engineering. Using numerous esoteric variables, one can calculate daily reference evapotranspiration ...

  13. Remarks on calculation of positron flux from galactic dark matter...

    Office of Scientific and Technical Information (OSTI)

    involves solving transport equations, which account for interaction of positrons with matter and galactic magnetic fields. Existing calculations solve the equations inside the...

  14. Magnetic Field Line Tracing Calculations for Conceptual PFC Design...

    Office of Scientific and Technical Information (OSTI)

    Conference: Magnetic Field Line Tracing Calculations for Conceptual PFC Design in the National Compact Stellarator Experiment Citation Details In-Document Search Title: Magnetic...

  15. NREL: Energy Analysis - Levelized Cost of Energy Calculator

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    distributed generation data used within this calculator. If you are seeking utility-scale technology cost and performance estimates, please visit the Transparent Cost Database...

  16. NSRD-2015-TD01, Technical Report for Calculations of Atmospheric...

    Energy Savers [EERE]

    material. An evaluation of methods for calculation of the dispersion of potential chemical releases for the purpose of estimating the chemical exposure at the co-located worker...

  17. Independent review of SCDAP/RELAP5 natural circulation calculations

    SciTech Connect (OSTI)

    Martinez, G.M.; Gross, R.J.; Martinez, M.J.; Rightley, G.S.

    1994-01-01

    A review and assessment of the uncertainties in the calculated response of reactor coolant system natural circulation using the SCDAP/RELAP5 computer code were completed. The SCDAP/RELAP5 calculation modeled a station blackout transient in the Surry nuclear power plant and concluded that primary system depressurization from natural circulation induced primary system failure is more likely than previously thought.

  18. Computing Partial Eigenvalue Sum in Electronic Structure Calculations

    E-Print Network [OSTI]

    Bai, Zhaojun

    and CPU time. In the application of electronic structure calculations in molecular dynamics, the newComputing Partial Eigenvalue Sum in Electronic Structure Calculations Z. Bai M. Faheyy G. Golubz M where computation of the total energy of an electronic structure requires the evaluation of partial

  19. Dynamic Algorithm Selection in Parallel GAMESS Calculations Nurzhan Ustemirov

    E-Print Network [OSTI]

    Sosonkina, Masha

    and Molecular Electronic Structure System (GAMESS) used for ab initio molecular quantum chemistry calculationsDynamic Algorithm Selection in Parallel GAMESS Calculations Nurzhan Ustemirov Masha Sosonkina, network, or disk I/O. For large-scale scientific applications, dynamic adjustments to a computationally

  20. Realistic shell-model calculations: current status and open problems

    E-Print Network [OSTI]

    A. Covello; A. Gargano

    2010-03-29

    The main steps involved in realistic shell-model calculations employing two-body low-momentum interactions are briefly reviewed. The practical value of this approach is exemplified by the results of recent calculations and some remaining open questions and directions for future research are discussed.

  1. Fission life-time calculation using a complex absorbing potential

    E-Print Network [OSTI]

    Guillaume Scamps; Kouichi Hagino

    2015-12-28

    A comparison between the semi-classical approximation and the full quantum calculation with a complex absorbing potential is made with a model of the fission of 258Fm. The potential barrier is obtained with the constrained Skyrme HF+BCS theory. The life-time obtained by the two calculations agree with each other the difference being only by 25%.

  2. An efficient Java implementation of the immediate successors calculation

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    An efficient Java implementation of the immediate successors calculation Cl´ement Gu´erin, Karell an effective Java imple- mentation of the concept immediate successors calculation. It is based on the lattice Java library, developed by K. Bertet and the Limited Objects Access algorithm, proposed by C. Demko [5

  3. Processus communicants Communication synchrone CSP/CCS/-calcul

    E-Print Network [OSTI]

    Grigoras, .Romulus

    Processus communicants Communication synchrone CSP/CCS/-calcul Rendez-vous étendu Ada Huitième partie Processus communicants CSP/Ada Systèmes concurrents 2 / 44 #12;Processus communicants Communication synchrone CSP/CCS/-calcul Rendez-vous étendu Ada Principes Synchronisation Désignation

  4. Primordial Gravitational Wave Calculations: Nonlinear vs Linear Codes

    E-Print Network [OSTI]

    Garrison, David

    2015-01-01

    This work is a follow-up to the paper, "Numerical Relativity as a Tool for Studying the Early Universe". In this article, we present the first results of direct numerical simulations of primordial plasma turbulence as it applies to the generation of gravitational waves. We calculate the normalized energy density, strain and degree of polarization of gravitational waves produced by a simulated turbulent plasma similar to what was believed to have existed at the electroweak scale, 246 GeV. This calculation is completed using two numerical codes, one which utilizes full General Relativity calculations based on modified BSSN equations while the other utilizes a linearized approximation of General Relativity. Our results show that there is a significant difference between the spectrum of gravitational waves calculated using a nonlinear code as opposed to that calculated with a linear approximation. This implies that simulations that do not take into account nonlinear effects may not give accurate results.

  5. Primordial Gravitational Wave Calculations: Nonlinear vs Linear Codes

    E-Print Network [OSTI]

    David Garrison

    2015-06-17

    This work is a follow-up to the paper, "Numerical Relativity as a Tool for Studying the Early Universe". In this article, we present the first results of direct numerical simulations of primordial plasma turbulence as it applies to the generation of gravitational waves. We calculate the normalized energy density, strain and degree of polarization of gravitational waves produced by a simulated turbulent plasma similar to what was believed to have existed shortly after the electroweak scale. This calculation is completed using two numerical codes, one which utilizes full General Relativity calculations based on modified BSSN equations while the other utilizes a linearized approximation of General Relativity. Our results show that there is a significant difference between the spectrum of gravitational waves calculated using a nonlinear code as opposed to that calculated with a linear approximation. This implies that simulations that do not take into account nonlinear effects may not give accurate results.

  6. On calculating the equilibrium structure of molecular crystals.

    SciTech Connect (OSTI)

    Mattsson, Ann Elisabet; Wixom, Ryan R.; Mattsson, Thomas Kjell Rene

    2010-03-01

    The difficulty of calculating the ambient properties of molecular crystals, such as the explosive PETN, has long hampered much needed computational investigations of these materials. One reason for the shortcomings is that the exchange-correlation functionals available for Density Functional Theory (DFT) based calculations do not correctly describe the weak intermolecular van der Waals' forces present in molecular crystals. However, this weak interaction also poses other challenges for the computational schemes used. We will discuss these issues in the context of calculations of lattice constants and structure of PETN with a number of different functionals, and also discuss if these limitations can be circumvented for studies at non-ambient conditions.

  7. Relativistic mean field calculations in neutron-rich nuclei

    SciTech Connect (OSTI)

    Gangopadhyay, G.; Bhattacharya, Madhubrata [Department of Physics, University of Calcutta, 92 Acharya Prafulla Chandra Road, Kolkata 700 009 (India); Roy, Subinit [Saha Institute of Nuclear Physics, Block AF, Sector 1, Kolkata- 700 064 (India)

    2014-08-14

    Relativistic mean field calculations have been employed to study neutron rich nuclei. The Lagrange's equations have been solved in the co-ordinate space. The effect of the continuum has been effectively taken into account through the method of resonant continuum. It is found that BCS approximation performs as well as a more involved Relativistic Continuum Hartree Bogoliubov approach. Calculations reveal the possibility of modification of magic numbers in neutron rich nuclei. Calculation for low energy proton scattering cross sections shows that the present approach reproduces the density in very light neutron rich nuclei.

  8. Microscopic Calculation of Heavy-Ion Potentials Based on TDHF

    E-Print Network [OSTI]

    A. S. Umar; V. E. Oberacker; J. A. Maruhn; P. -G. Reinhard\\

    2011-06-17

    We discuss the implementation and results of a recently developed microscopic method for calculating ion-ion interaction potentials and fusion cross-sections. The method uses the TDHF evolution to obtain the instantaneous many-body collective state using a density constraint. The ion-ion potential as well as the coordinate dependent mass are calculated from these states. The method fully accounts for the dynamical processes present in the TDHF time-evolution and provides a parameter-free way of calculating fusion cross-sections.

  9. Energy savings estimates and cost benefit calculations for high performance relocatable classrooms

    E-Print Network [OSTI]

    Rainer, Leo I.; Hoeschele, Marc A.; Apte, Michael G.; Shendell, Derek G.; Fisk, William J.

    2003-01-01

    Energy Savings Estimates and Cost Benefit Calculations forEnergy Savings Estimates and Cost Benefit Calculations forEnergy Savings Estimates and Cost Benefit Calculations for

  10. Exploring the Reactivity of Carbene Cycloadditions with Electronic Structure Theory Calculations and Molecular Dynamics Simulations

    E-Print Network [OSTI]

    Sader, Charles Avery

    2015-01-01

    Electronic Structure Theory Calculations and Molecular DynamicsElectronic Structure Theory Calculations and Molecular Dynamicsdynamics simulation requires identification of an electronic structure calculation

  11. TOUSCHEK LIFETIME CALCULATIONS AND SIMULATIONS FOR NSLS-II

    SciTech Connect (OSTI)

    MONTAG,C.; BENGTSSON, J.; NASH, B.

    2007-06-25

    The beam lifetime in most medium energy synchrotron radiation sources is limited by the Touschek effect, which describes the momentum transfer from the transverse into the longitudinal direction due to binary collisions between electrons. While an analytical formula exists to calculate the resulting lifetime, the actual momentum acceptance necessary to perform this calculation can only be determined by tracking. This is especially the case in the presence of small vertical apertures at insertion devices. In this case, nonlinear betatron coupling leads to beam losses at these vertical aperture restrictions. In addition, a realistic model of the storage ring is necessary for calculation of equilibrium beam sizes (particularly in the vertical direction) which are important for a self-consistent lifetime calculation.

  12. Ab initio Calculation of the np ? dy Radiative Capture Process

    E-Print Network [OSTI]

    Beane, Silas R.

    Lattice QCD calculations of two-nucleon systems are used to isolate the short-distance two-body electromagnetic contributions to the radiative capture process np ? d?, and the photo-disintegration processes ?[superscript ...

  13. AIM: Web-Based, Residential Energy Calculator for Homeowners 

    E-Print Network [OSTI]

    Marshall, K.; Moss, M.; Liu, B.; Culp, C.; Haberl, J.; Herbert, C.

    2010-01-01

    This paper discusses AIM, or Assess, Improve, Measure. AIM is an energy efficiency calculator for existing residences that has been developed to provide homeowners, realtors and builders with a method to rate the energy efficiency of an existing...

  14. Universal calculation formula and calibration method in Fourier transform profilometry

    SciTech Connect (OSTI)

    Wen Yongfu; Li Sikun; Cheng Haobo; Su Xianyu; Zhang Qican

    2010-12-01

    We propose a universal calculation formula of Fourier transform profilometry and give a strict theoretical analysis about the phase-height mapping relation. As the request on the experimental setup of the universal calculation formula is unconfined, the projector and the camera can be located arbitrarily to get better fringe information, which makes the operation flexible. The phase-height calibration method under the universal condition is proposed, which can avoid measuring the system parameters directly. It makes the system easy to manipulate and improves the measurement velocity. A computer simulation and experiment are conducted to verify its validity. The calculation formula and calibration method have been applied to measure an object of 22.00 mm maximal height. The relative error of the measurement result is only 0.59%. The experimental results prove that the three-dimensional shape of tested objects can be reconstructed exactly by using the calculation formula and calibration method, and the system has better universality.

  15. Calculating Residential Carbon Dioxide Emissions --A New Approach

    E-Print Network [OSTI]

    Hughes, Larry

    Calculating Residential Carbon Dioxide Emissions -- A New Approach Larry Hughes, Kathleen Bohan different sectors and their associated greenhouse gas emissions (principally carbon dioxide, methane of tables relating to national sources and sinks of greenhouse gases (principally carbon dioxide, methane, 1

  16. Reactor physics calculation of BWR fuel bundles containing gadolinia

    E-Print Network [OSTI]

    Morales, Diego

    1977-01-01

    A technique for the calculation of the neutronic behavior of BWR fuel bundles has been developed and applied to a Vermont Yankee fuel bundle. The technique is based on a diffusion theory treatment of the bundle, with ...

  17. Automating journey fare calculation for transport for London

    E-Print Network [OSTI]

    Maciejewski, Joshua J. (Joshua John)

    2008-01-01

    This thesis develops a method to automate journey fare calculation for Transport for London. Today, fares for every possible origin-destination station pair within the London Underground are prepared manually based on the ...

  18. Automated higher-order calculations: Status and prospects

    E-Print Network [OSTI]

    Giovanni Ossola

    2015-08-08

    In this presentation we review the current status in the automated evaluation of scattering amplitudes, with particular attention to the developments related with NLO calculations, which led to the construction of powerful multi-purpose computational tools. After a general overview, we will devote a short section to describe the GoSam framework for NLO calculations and its application to the production of Higgs boson plus jets. We will then briefly comment on the challenges presented by NNLO calculations, whose structure is considerably more complicated. Finally, we will describe some of the features of the integrand-reduction techniques beyond NLO, an alternative promising approach to multi-loop calculations which is currently under development.

  19. Automated higher-order calculations: Status and prospects

    E-Print Network [OSTI]

    Ossola, Giovanni

    2015-01-01

    In this presentation we review the current status in the automated evaluation of scattering amplitudes, with particular attention to the developments related with NLO calculations, which led to the construction of powerful multi-purpose computational tools. After a general overview, we will devote a short section to describe the GoSam framework for NLO calculations and its application to the production of Higgs boson plus jets. We will then briefly comment on the challenges presented by NNLO calculations, whose structure is considerably more complicated. Finally, we will describe some of the features of the integrand-reduction techniques beyond NLO, an alternative promising approach to multi-loop calculations which is currently under development.

  20. Monte Carlo Hauser-Feshbach Calculations of Prompt Fission Neutrons...

    Office of Scientific and Technical Information (OSTI)

    Technical Report: Monte Carlo Hauser-Feshbach Calculations of Prompt Fission Neutrons and Gamma Rays: Application to Thermal Neutron-Induced Fission Reactions on U-235 and Pu-239...

  1. Sequential Voronoi diagram calculations using simple chemical reactions

    E-Print Network [OSTI]

    Costello, Ben de Lacy; Adamatzky, Andy

    2012-01-01

    In our recent paper [de Lacy Costello et al. 2010] we described the formation of complex tessellations of the plane arising from the various reactions of metal salts with potassium ferricyanide and ferrocyanide loaded gels. In addition to producing colourful tessellations these reactions are naturally computing generalised Voronoi diagrams of the plane. The reactions reported previously were capable of the calculation of three distinct Voronoi diagrams of the plane. As diffusion coupled with a chemical reaction is responsible for the calculation then this is achieved in parallel. Thus an increase in the complexity of the data input does not utilise additional computational resource. Additional benefits of these chemical reactions is that a permanent record of the Voronoi diagram calculation (in the form of precipitate free bisectors) is achieved, so there is no requirement for further processing to extract the calculation results. Previously it was assumed that the permanence of the results was also a potenti...

  2. Guidelines for the analysis of free energy calculations

    E-Print Network [OSTI]

    Klimovich, PV; Shirts, MR; Mobley, DL; Mobley, DL

    2015-01-01

    Free energy calculations for Lennard-Jones systems and waterfree energy change is found as the negative of ?G waterenergy of hydrophobic hydration: A molecular dynam- ics study of noble gases in water.

  3. Calculation of Extreme Wave Loads on Coastal Highway Bridges 

    E-Print Network [OSTI]

    Meng, Bo

    2010-01-14

    Coastal bridges are exposed to severe wave, current and wind forces during a hurricane. Most coastal bridges are not designed to resist wave loads in such extreme situations, and there are no existing analytical methods to calculate wave loads...

  4. Dose Rate Calculations for Rotary Mode Core Sampling Exhauster

    SciTech Connect (OSTI)

    FOUST, D.J.

    2000-10-26

    This document provides the calculated estimated dose rates for three external locations on the Rotary Mode Core Sampling (RMCS) exhauster HEPA filter housing, per the request of Characterization Field Engineering.

  5. Protein Thermostability Calculations Using Alchemical Free Energy Simulations

    E-Print Network [OSTI]

    de Groot, Bert

    Protein Thermostability Calculations Using Alchemical Free Energy Simulations Daniel Seeliger by alterations in the free energy of folding. Growing computational power, however, increasingly allows us to use alchem- ical free energy simulations, such as free energy perturbation or thermodynamic integration

  6. Guidelines for the analysis of free energy calculations

    E-Print Network [OSTI]

    Klimovich, PV; Shirts, MR; Mobley, DL; Mobley, DL

    2015-01-01

    Efficient estimation of free energy differ- ences from Montenumerical instabilities in free energy calculations based onD.L. , DiCapua, F.M. : Free energy via molecular simulation:

  7. Is Ring breaking feasible in relative binding free energy calculations?

    E-Print Network [OSTI]

    Liu, S; Wang, L; Mobley, DL

    2015-01-01

    Essex, J. W. Rigorous Free Energy Calculations in Structure-of Hydration Free Energies for SAMPL. J. Comput. -Aided Mol.Basic Ingredients of Free Energy Calcula- tions: A Review.

  8. RESEARCH PAPER Calculating the effective permeability of sandstone with

    E-Print Network [OSTI]

    Borja, Ronaldo I.

    RESEARCH PAPER Calculating the effective permeability of sandstone with multiscale lattice microtomo- graphic images of a sandstone, with sample resolution of 3.34 lm. We discuss the predictive

  9. Calculating the hyper--Wiener index of benzenoid hydrocarbons

    E-Print Network [OSTI]

    Klavzar, Sandi

    Calculating the hyper--Wiener index of benzenoid hydrocarbons Petra Ÿ Zigert 1 , Sandi KlavŸ zar 1. (1) is not easy, especially in the case of large polycyclic molecules, such as benzenoid hydrocarbons

  10. Calculating the hyperWiener index of benzenoid hydrocarbons

    E-Print Network [OSTI]

    Klavzar, Sandi

    Calculating the hyper­Wiener index of benzenoid hydrocarbons Petra Zigert1 , Sandi Klavzar1) is not easy, especially in the case of large polycyclic molecules, such as benzenoid hydrocarbons. Some time

  11. Ab initio calculations of nuclear widths via an integral relation

    E-Print Network [OSTI]

    Kenneth M. Nollett

    2012-05-31

    I describe the computation of energy widths of nuclear states using an integral over the interaction region of ab initio variational Monte Carlo wave functions, and I present calculated widths for many states. I begin by presenting relations that connect certain short-range integrals to widths. I then present predicted widths for 5 integral relation, I conclude that overlap calculations can diagnose cases in which computed widths should not be trusted.

  12. Realistic Shell-Model Calculations for 208Pb Neighbors

    E-Print Network [OSTI]

    L. Coraggio; A. Covello; A. Gargano

    1998-12-17

    We have performed a shell-model study of the two nuclei 210Po and 206Hg, having and lacking two protons with respect to doubly magic 208Pb. In our calculations we have employed realistic effective interactions derived from the Bonn A nucleon-nucleon potential. The calculated results are compared with the available experimental data are, however, very scanty for 206Hg. The very good agreement obtained for 210Po supports confidence in our predictions for 206Hg.

  13. Scoping calculations of power sources for nuclear electric propulsion

    SciTech Connect (OSTI)

    Difilippo, F.C. [Oak Ridge National Lab., TN (United States)] [Oak Ridge National Lab., TN (United States)

    1994-05-01

    This technical memorandum describes models and calculational procedures to fully characterize the nuclear island of power sources for nuclear electric propulsion. Two computer codes were written: one for the gas-cooled NERVA derivative reactor and the other for liquid metal-cooled fuel pin reactors. These codes are going to be interfaced by NASA with the balance of plant in order to making scoping calculations for mission analysis.

  14. Point kinetics calculations with fully coupled thermal fluids reactivity feedback

    SciTech Connect (OSTI)

    Zhang, H.; Zou, L.; Andrs, D.; Zhao, H.; Martineau, R.

    2013-07-01

    The point kinetics model has been widely used in the analysis of the transient behavior of a nuclear reactor. In the traditional nuclear reactor system safety analysis codes such as RELAP5, the reactivity feedback effects are calculated in a loosely coupled fashion through operator splitting approach. This paper discusses the point kinetics calculations with the fully coupled thermal fluids and fuel temperature feedback implemented into the RELAP-7 code currently being developed with the MOOSE framework. (authors)

  15. Accurate calculation of thermal noise in multilayer coating

    E-Print Network [OSTI]

    Alexey Gurkovsky; Sergey Vyatchanin

    2010-05-18

    We derive accurate formulas for thermal fluctuations in multilayer interferometric coating taking into account light propagation inside the coating. In particular, we calculate the reflected wave phase as a function of small displacements of the boundaries between the layers using transmission line model for interferometric coating and derive formula for spectral density of reflected phase in accordance with Fluctuation-Dissipation Theorem. We apply the developed approach for calculation of the spectral density of coating Brownian noise.

  16. Strategy Guideline. Accurate Heating and Cooling Load Calculations

    SciTech Connect (OSTI)

    Burdick, Arlan

    2011-06-01

    This guide presents the key criteria required to create accurate heating and cooling load calculations and offers examples of the implications when inaccurate adjustments are applied to the HVAC design process. The guide shows, through realistic examples, how various defaults and arbitrary safety factors can lead to significant increases in the load estimate. Emphasis is placed on the risks incurred from inaccurate adjustments or ignoring critical inputs of the load calculation.

  17. Strategy Guideline: Accurate Heating and Cooling Load Calculations

    SciTech Connect (OSTI)

    Burdick, A.

    2011-06-01

    This guide presents the key criteria required to create accurate heating and cooling load calculations and offers examples of the implications when inaccurate adjustments are applied to the HVAC design process. The guide shows, through realistic examples, how various defaults and arbitrary safety factors can lead to significant increases in the load estimate. Emphasis is placed on the risks incurred from inaccurate adjustments or ignoring critical inputs of the load calculation.

  18. Graphical User Interface for Simplified Neutron Transport Calculations

    SciTech Connect (OSTI)

    Schwarz, Randolph; Carter, Leland L

    2011-07-18

    A number of codes perform simple photon physics calculations. The nuclear industry is lacking in similar tools to perform simplified neutron physics shielding calculations. With the increased importance of performing neutron calculations for homeland security applications and defense nuclear nonproliferation tasks, having an efficient method for performing simple neutron transport calculations becomes increasingly important. Codes such as Monte Carlo N-particle (MCNP) can perform the transport calculations; however, the technical details in setting up, running, and interpreting the required simulations are quite complex and typically go beyond the abilities of most users who need a simple answer to a neutron transport calculation. The work documented in this report resulted in the development of the NucWiz program, which can create an MCNP input file for a set of simple geometries, source, and detector configurations. The user selects source, shield, and tally configurations from a set of pre-defined lists, and the software creates a complete MCNP input file that can be optionally run and the results viewed inside NucWiz.

  19. Iterative acceleration methods for Monte Carlo and deterministic criticality calculations

    SciTech Connect (OSTI)

    Urbatsch, T.J.

    1995-11-01

    If you have ever given up on a nuclear criticality calculation and terminated it because it took so long to converge, you might find this thesis of interest. The author develops three methods for improving the fission source convergence in nuclear criticality calculations for physical systems with high dominance ratios for which convergence is slow. The Fission Matrix Acceleration Method and the Fission Diffusion Synthetic Acceleration (FDSA) Method are acceleration methods that speed fission source convergence for both Monte Carlo and deterministic methods. The third method is a hybrid Monte Carlo method that also converges for difficult problems where the unaccelerated Monte Carlo method fails. The author tested the feasibility of all three methods in a test bed consisting of idealized problems. He has successfully accelerated fission source convergence in both deterministic and Monte Carlo criticality calculations. By filtering statistical noise, he has incorporated deterministic attributes into the Monte Carlo calculations in order to speed their source convergence. He has used both the fission matrix and a diffusion approximation to perform unbiased accelerations. The Fission Matrix Acceleration method has been implemented in the production code MCNP and successfully applied to a real problem. When the unaccelerated calculations are unable to converge to the correct solution, they cannot be accelerated in an unbiased fashion. A Hybrid Monte Carlo method weds Monte Carlo and a modified diffusion calculation to overcome these deficiencies. The Hybrid method additionally possesses reduced statistical errors.

  20. Investigation of the Accuracy of Calculation Methods for Conduction Transfer Functions of Building Construction 

    E-Print Network [OSTI]

    Chen, Y.; Li, X.; Zhang, Q.; Spitler, J.; Fisher, D.

    2006-01-01

    Conduction transfer functions (CTFs) are widely used to calculate conduction heat transfer in building cooling load and energy calculations. They can conveniently fit into any load and energy calculation techniques to perform conduction calculations...

  1. Solar Reflectance Index Calculation Worksheet Instructions The purpose of this calculator is to enable contractors and homeowners to quickly and accurately

    E-Print Network [OSTI]

    Solar Reflectance Index Calculation Worksheet Instructions Usage: The purpose of this calculator is to enable contractors and homeowners to quickly and accurately calculate the solar reflectance product exceeds the Building Energy Efficiency Standards requirement for either the aged solar

  2. Benchmark calculations for elastic fermion-dimer scattering

    E-Print Network [OSTI]

    Shahin Bour; H. -W. Hammer; Dean Lee; Ulf-G. Meißner

    2012-06-08

    We present continuum and lattice calculations for elastic scattering between a fermion and a bound dimer in the shallow binding limit. For the continuum calculation we use the Skorniakov-Ter-Martirosian (STM) integral equation to determine the scattering length and effective range parameter to high precision. For the lattice calculation we use the finite-volume method of L\\"uscher. We take into account topological finite-volume corrections to the dimer binding energy which depend on the momentum of the dimer. After subtracting these effects, we find from the lattice calculation kappa a_fd = 1.174(9) and kappa r_fd = -0.029(13). These results agree well with the continuum values kappa a_fd = 1.17907(1) and kappa r_fd = -0.0383(3) obtained from the STM equation. We discuss applications to cold atomic Fermi gases, deuteron-neutron scattering in the spin-quartet channel, and lattice calculations of scattering for nuclei and hadronic molecules at finite volume.

  3. Air ingression calculations for selected plant transients using MELCOR

    SciTech Connect (OSTI)

    Kmetyk, L.N.

    1994-01-01

    Two sets of MELCOR calculations have been completed studying the effects of air ingression on the consequences of various severe accident scenarios. One set of calculations analyzed a station blackout with surge line failure prior to vessel breach, starting from nominal operating conditions; the other set of calculations analyzed a station blackout occurring during shutdown (refueling) conditions. Both sets of analyses were for the Surry plant, a three-loop Westinghouse PWR. For both accident scenarios, a basecase calculation was done, and then repeated with air ingression from containment into the core region following core degradation and vessel failure. In addition to the two sets of analyses done for this program, a similar air-ingression sensitivity study was done as part of a low-power/shutdown PRA, with results summarized here; that PRA study also analyzed a station blackout occurring during shutdown (refueling) conditions, but for the Grand Gulf plant, a BWR/6 with Mark III containment. These studies help quantify the amount of air that would have to enter the core region to have a significant impact on the severe accident scenario, and demonstrate that one effect, of air ingression is substantial enhancement of ruthenium release. These calculations also show that, while the core clad temperatures rise more quickly due to oxidation with air rather than steam, the core also degrades and relocates more quickly, so that no sustained, enhanced core heatup is predicted to occur with air ingression.

  4. Calculation of complex DNA damage induced by ions

    E-Print Network [OSTI]

    Eugene Surdutovich; David C. Gallagher; Andrey V. Solov'yov

    2012-01-27

    This paper is devoted to the analysis of the complex damage of DNA irradiated by ions. The analysis and assessment of complex damage is important because cells in which it occurs are less likely to survive because the DNA repair mechanisms may not be sufficiently effective. We studied the flux of secondary electrons through the surface of nucleosomes and calculated the radial dose and the distribution of clustered damage around the ion's track. The calculated radial dose distribution is compared to simulations. The radial distribution of the complex damage is found to be different from that of the dose. Comparison with experiments may solve the question of what is more lethal for the cell, damage complexity or absorbed energy. We suggest a way to calculate the probability of cell death based on the complexity of the damage. This work is done within the framework of the phenomenon-based multiscale approach to radiation damage by ions.

  5. Matching Fully Differential NNLO Calculations and Parton Showers

    E-Print Network [OSTI]

    Simone Alioli; Christian W. Bauer; Calvin Berggren; Frank J. Tackmann; Jonathan R. Walsh; Saba Zuberi

    2013-11-01

    We present a general method to match fully differential next-to-next-to-leading (NNLO) calculations to parton shower programs. We discuss in detail the perturbative accuracy criteria a complete NNLO+PS matching has to satisfy. Our method is based on consistently improving a given NNLO calculation with the leading-logarithmic (LL) resummation in a chosen jet resolution variable. The resulting NNLO$+$LL calculation is cast in the form of an event generator for physical events that can be directly interfaced with a parton shower routine, and we give an explicit construction of the input "Monte Carlo cross sections" satisfying all required criteria. We also show how other proposed approaches naturally arise as special cases in our method.

  6. Chemical-equilibrium calculations for aqueous geothermal brines

    SciTech Connect (OSTI)

    Kerrisk, J.F.

    1981-05-01

    Results from four chemical-equilibrium computer programs, REDEQL.EPAK, GEOCHEM, WATEQF, and SENECA2, have been compared with experimental solubility data for some simple systems of interest with geothermal brines. Seven test cases involving solubilities of CaCO/sub 3/, amorphous SiO/sub 2/, CaSO/sub 4/, and BaSO/sub 4/ at various temperatures from 25 to 300/sup 0/C and in NaCl or HCl solutions of 0 to 4 molal have been examined. Significant differences between calculated results and experimental data occurred in some cases. These differences were traced to inaccuracies in free-energy or equilibrium-constant data and in activity coefficients used by the programs. Although currently available chemical-equilibrium programs can give reasonable results for these calculations, considerable care must be taken in the selection of free-energy data and methods of calculating activity coefficients.

  7. Fully microscopic shell-model calculations with realistic effective hamiltonians

    E-Print Network [OSTI]

    L. Coraggio; A. Covello; A. Gargano; N. Itaco; T. T. S. Kuo

    2011-01-24

    The advent of nucleon-nucleon potentials derived from chiral perturbation theory, as well as the so-called V-low-k approach to the renormalization of the strong short-range repulsion contained in the potentials, have brought renewed interest in realistic shell-model calculations. Here we focus on calculations where a fully microscopic approach is adopted. No phenomenological input is needed in these calculations, because single-particle energies, matrix elements of the two-body interaction, and matrix elements of the electromagnetic multipole operators are derived theoretically. This has been done within the framework of the time-dependent degenerate linked-diagram perturbation theory. We present results for some nuclei in different mass regions. These evidence the ability of realistic effective hamiltonians to provide an accurate description of nuclear structure properties.

  8. TEA: A Code for Calculating Thermochemical Equilibrium Abundances

    E-Print Network [OSTI]

    Blecic, Jasmina; Bowman, M Oliver

    2015-01-01

    We present an open-source Thermochemical Equilibrium Abundances (TEA) code that calculates the abundances of gaseous molecular species. The code is based on the methodology of White et al. (1958) and Eriksson (1971). It applies Gibbs free-energy minimization using an iterative, Lagrangian optimization scheme. Given elemental abundances, TEA calculates molecular abundances for a particular temperature and pressure or a list of temperature-pressure pairs. We tested the code against the method of Burrows & Sharp (1999), the free thermochemical equilibrium code CEA (Chemical Equilibrium with Applications), and the example given by White et al. (1958). Using their thermodynamic data, TEA reproduces their final abundances, but with higher precision. We also applied the TEA abundance calculations to models of several hot-Jupiter exoplanets, producing expected results. TEA is written in Python in a modular format. There is a start guide, a user manual, and a code document in addition to this theory paper. TEA is ...

  9. Theory and calculations of synchrotron instabilities and feedback-mechanism

    SciTech Connect (OSTI)

    Meijssen, T.E.M.

    1981-08-12

    The properties of the phenomenon synchrotron radiation are given with general theory on the basic processes and betatron and synchrotron oscillations. A more extended theoretical view at transverse instabilities and the influence of a damping feedback system are discussed. The longitudinal case is covered. For the calculations on the longitudinal case with M equally spaced pointbunches, with N electrons each, in the storage ring, the parasitic modes of the radio-frequency cavity were measured. A description of this is given. The values of damping rates of the longitudinal feedback system found, are as expected, but too low to damp the longitudinal instabilities calculated. This might be caused by the input data. The calculated growth rates are very sensitive to changes in frequency and width of the parasitic modes, which were measured under conditions differing slightly from the operating conditions.

  10. Dose calculation for electron therapy using an improved LBR method

    SciTech Connect (OSTI)

    Gebreamlak, Wondesen T.; Alkhatib, Hassaan A. [Department of Physics and Astronomy, University of South Carolina, Columbia, South Carolina 29208 (United States); South Carolina Oncology Associates, Columbia, South Carolina 29210 (United States); Tedeschi, David J. [Department of Physics and Astronomy, University of South Carolina, Columbia, South Carolina 29208 (United States)

    2013-07-15

    Purpose: To calculate the percentage depth dose (PDD) of any irregularly shaped electron beam using a modified lateral build-up ratio (LBR) method.Methods: Percentage depth dose curves were measured using 6, 9, 12, and 15 MeV electron beam energies for applicator cone sizes of 6 Multiplication-Sign 6, 10 Multiplication-Sign 10, 14 Multiplication-Sign 14, and 20 Multiplication-Sign 20 cm{sup 2}. Circular cutouts for each cone were prepared from 2.0 cm diameter to the maximum possible size for each cone. In addition, three irregular cutouts were prepared.Results: The LBR for each circular cutout was calculated from the measured PDD curve using the open field of the 14 Multiplication-Sign 14 cm{sup 2} cone as the reference field. Using the LBR values and the radius of the circular cutouts, the corresponding lateral spread parameter [{sigma}{sub R}(z)] of the electron shower was calculated. Unlike the commonly accepted assumption that {sigma}{sub R}(z) is independent of cutout size, it is shown that its value increases linearly with circular cutout size (R). Using this characteristic of the lateral spread parameter, the PDD curves of irregularly shaped cutouts were calculated. Finally, the calculated PDD curves were compared with measured PDD curves.Conclusions: In this research, it is shown that the lateral spread parameter {sigma}{sub R}(z) increases with cutout size. For radii of circular cutout sizes up to the equilibrium range of the electron beam, the increase of {sigma}{sub R}(z) with the cutout size is linear. The percentage difference of the calculated PDD curve from the measured PDD data for irregularly shaped cutouts was under 1.0% in the region between the surface and therapeutic range of the electron beam. Similar results were obtained for four electron beam energies (6, 9, 12, and 15 MeV)

  11. Fast spectral source integration in black hole perturbation calculations

    E-Print Network [OSTI]

    Seth Hopper; Erik Forseth; Thomas Osburn; Charles R. Evans

    2015-06-15

    This paper presents a new technique for achieving spectral accuracy and fast computational performance in a class of black hole perturbation and gravitational self-force calculations involving extreme mass ratios and generic orbits. Called \\emph{spectral source integration} (SSI), this method should see widespread future use in problems that entail (i) point-particle description of the small compact object, (ii) frequency domain decomposition, and (iii) use of the background eccentric geodesic motion. Frequency domain approaches are widely used in both perturbation theory flux-balance calculations and in local gravitational self-force calculations. Recent self-force calculations in Lorenz gauge, using the frequency domain and method of extended homogeneous solutions, have been able to accurately reach eccentricities as high as $e \\simeq 0.7$. We show here SSI successfully applied to Lorenz gauge. In a double precision Lorenz gauge code, SSI enhances the accuracy of results and makes a factor of three improvement in the overall speed. The primary initial application of SSI--for us its \\emph{raison d'\\^{e}tre}--is in an arbitrary precision \\emph{Mathematica} code that computes perturbations of eccentric orbits in the Regge-Wheeler gauge to extraordinarily high accuracy (e.g., 200 decimal places). These high accuracy eccentric orbit calculations would not be possible without the exponential convergence of SSI. We believe the method will extend to work for inspirals on Kerr, and will be the subject of a later publication. SSI borrows concepts from discrete-time signal processing and is used to calculate the mode normalization coefficients in perturbation theory via sums over modest numbers of points around an orbit. A variant of the idea is used to obtain spectral accuracy in solution of the geodesic orbital motion.

  12. Mixed-Symmetry Shell-Model Calculations in Nuclear Physics

    E-Print Network [OSTI]

    V. G. Gueorguiev

    2010-02-17

    We consider a novel approach to the nuclear shell model. The one-dimensional harmonic oscillator in a box is used to introduce the concept of an oblique-basis shell-model theory. By implementing the Lanczos method for diagonalization of large matrices, and the Cholesky algorithm for solving generalized eigenvalue problems, the method is applied to nuclei. The mixed-symmetry basis combines traditional spherical shell-model states with SU(3) collective configurations. We test the validity of this mixed-symmetry scheme on 24Mg and 44Ti. Results for 24Mg, obtained using the Wilthental USD intersection in a space that spans less than 10% of the full-space, reproduce the binding energy within 2% as well as an accurate reproduction of the low-energy spectrum and the structure of the states - 90% overlap with the exact eigenstates. In contrast, for an m-scheme calculation, one needs about 60% of the full space to obtain compatible results. Calculations for 44Ti support the mixed-mode scheme although the pure SU(3) calculations with few irreps are not as good as the standard m-scheme calculations. The strong breaking of the SU(3) symmetry results in relatively small enhancements within the combined basis. However, an oblique-basis calculation in 50% of the full pf-shell space is as good as a usual m-scheme calculation in 80% of the space. Results for the lower pf-shell nuclei 44-48Ti and 48Cr, using the Kuo-Brown-3 interaction, show that SU(3) symmetry breaking in this region is driven by the single-particle spin-orbit splitting. In our study we observe some interesting coherent structures, such as coherent mixing of basis states, quasi-perturbative behavior in the toy model, and enhanced B(E2) strengths close to the SU(3) limit even though SU(3) appears to be rather badly broken.

  13. Calculation of anharmonic couplings and THz linewidths in crystalline PETN

    SciTech Connect (OSTI)

    Pereverzev, Andrey Sewell, Thomas D. Thompson, Donald L.

    2014-03-14

    We have developed a method for calculating the cubic anharmonic couplings in molecular crystals for normal modes with the zero wave vector in the framework of classical mechanics, and have applied it, combined with perturbation theory, to obtain the linewidths of all infrared absorption lines of crystalline pentaerythritol tetranitrate in the terahertz region (<100 cm{sup ?1}). Contributions of the up- and down-conversion processes to the total linewidth were calculated. The computed linewidths are in qualitative agreement with experimental data and the results of molecular dynamics simulations. Quantum corrections to the linewidths in the terahertz region are shown to be negligible.

  14. Improved guidelines for RELAP4/MOD6 reflood calculations. [PWR

    SciTech Connect (OSTI)

    Chen, T.H.; Fletcher, C.D.

    1980-01-01

    Computer simulations were performed for an extensive selection of forced- and gravity-feed reflood experiments. This effort was a portion of the assessment procedure for the RELAP4/MOD6 thermal hydraulic computer code. A common set of guidelines, based on recommendations from the code developers, was used in determining the model and user-selected input options for each calculation. The comparison of code-calculated and experimental data was then used to assess the capability of the RELAP4/MOD6 code to model the reflood phenomena. As a result of the assessment, the guidelines for determining the user-selected input options were improved.

  15. Additional nuclear criticality safety calculations for small-diameter containers

    SciTech Connect (OSTI)

    Hone, M.J.

    1996-01-01

    This report documents additional criticality safety analysis calculations for small diameter containers, which were originally documented in Reference 1. The results in Reference 1 indicated that some of the small diameter containers did not meet the criteria established for criticality safety at the Portsmouth facility (K{sub eff} +2{sigma}<.95) when modeled under various contingency assumptions of reflection and moderation. The calculations performed in this report reexamine those cases which did not meet the criticality safety criteria. In some cases, unnecessary conservatism is removed, and in other cases mass or assay limits are established for use with the respective containers.

  16. RADIATION DOSE CALCULATION FOR FUEL HANDLING FACILITY CLOSURE CELL EQUIPMENT

    SciTech Connect (OSTI)

    D. Musat

    2005-03-07

    This calculation evaluates the energy deposition rates in silicon, gamma and neutron flux spectra at various locations of interest throughout FHF closure cell. The physical configuration features a complex geometry, with particle flux attenuation of many orders of magnitude that cannot be modeled by computer codes that use deterministic methods. Therefore, in this calculation the Monte Carlo method was used to solve the photon and neutron transport. In contrast with the deterministic methods, Monte Carlo does not solve an explicit transport equation, but rather obtain answers by simulating individual particles, recording the aspects of interest of their average behavior, and estimates the statistical precision of the results.

  17. Quantum statistical calculation of cluster abundances in hot dense matter

    E-Print Network [OSTI]

    Gerd Ropke

    2014-07-01

    The cluster abundances are calculated from a quantum statistical approach taking into account in-medium corrections. For arbitrary cluster size the self-energy and Pauli blocking shifts are considered. Exploratory calculations are performed for symmetric matter at temperature $T=5$ MeV and baryon density $\\varrho=0.0156$ fm$^{-3}$ to be compared with the solar element distribution. It is shown that the abundances of weakly bound nuclei with mass number $4

  18. A Parallel Orbital-Updating Approach for Electronic Structure Calculations

    E-Print Network [OSTI]

    Xiaoying Dai; Xingao Gong; Aihui Zhou; Jinwei Zhu

    2014-11-05

    In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective potential. With this new approach, the solution of the single-particle equation is reduced to some solutions of independent linear algebraic systems and a small scale algebraic problem. It is demonstrated by our numerical experiments that this new approach is quite efficient for full-potential calculations for a class of molecular systems.

  19. Using Faddeev Differential Equations to Calculate Three-Body Resonances

    E-Print Network [OSTI]

    E. A. Kolganova; A. K. Motovilov

    1998-03-19

    Algorithm, based on explicit representations for analytic continuation of the T-matrix Faddeev components on unphysical sheets, is worked out for calculations of resonances in the three-body quantum problem. According to the representations, poles of T-matrix, scattering matrix and Green function on unphysical sheets, interpreted as resonances, coincide with those complex energy values where appropriate truncations of the scattering matrix have zero as eigenvalue. Scattering amplitudes on the physical sheet, necessary to construct scattering matrix, are calculated on the basis of the Faddeev differential equations. The algorithm developed is applied to search for the resonances in the $nnp$ system and in a model three-boson system.

  20. Excited State Effects in Nucleon Matrix Element Calculations

    SciTech Connect (OSTI)

    Constantia Alexandrou, Martha Constantinou, Simon Dinter, Vincent Drach, Karl Jansen, Theodoros Leontiou, Dru B Renner

    2011-12-01

    We perform a high-statistics precision calculation of nucleon matrix elements using an open sink method allowing us to explore a wide range of sink-source time separations. In this way the influence of excited states of nucleon matrix elements can be studied. As particular examples we present results for the nucleon axial charge g{sub A} and for the first moment of the isovector unpolarized parton distribution x{sub u-d}. In addition, we report on preliminary results using the generalized eigenvalue method for nucleon matrix elements. All calculations are performed using N{sub f} = 2+1+1 maximally twisted mass Wilson fermions.

  1. Analytic calculation of 1-jettiness in DIS at O (?s)

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Kang, Daekyoung; Los Alamos National Lab.; Lee, Christopher; Stewart, Iain W.

    2014-11-24

    We present an analytic O(?s) calculation of cross sections in deep inelastic scattering (DIS) dependent on an event shape, 1-jettiness, that probes final states with one jet plus initial state radiation. This is the first entirely analytic calculation for a DIS event shape cross section at this order. We present results for the differential and cumulative 1-jettiness cross sections, and express both in terms of structure functions dependent not only on the usual DIS variables x, Q 2 but also on the 1-jettiness ?. Combined with previous results for log resummation, predictions are obtained over the entire range of themore »1-jettiness distribution.« less

  2. Calculation of the strange quark mass using domain wall fermions

    E-Print Network [OSTI]

    Tom Blum; Amarjit Soni; Matthew Wingate

    2000-09-18

    We present a first calculation of the strange quark mass using domain wall fermions. This paper contains an overview of the domain wall discretization and a pedagogical presentation of the perturbative calculation necessary for computing the mass renormalization. We combine the latter with numerical simulations to estimate the strange quark mass. Our final result in the quenched approximation is 95(26) MeV in the ${\\bar{MS}}$ scheme at a scale of 2 GeV. We find that domain wall fermions have a small perturbative mass renormalization, similar to Wilson quarks, and exhibit good scaling behavior.

  3. New approach to calculating the potential energy of colliding nuclei

    SciTech Connect (OSTI)

    Kurmanov, R. S., E-mail: kurmanovrs@mail.ru [Omsk State Transport University (Russian Federation); Kosenko, G. I., E-mail: kosenkophys@gmail.com [Omsk Tank Engineering Institute (Russian Federation)

    2014-12-15

    The differential method proposed by the present authors earlier for the reduction of volume integrals in calculating the potential energy of a compound nucleus is generalized to the case of two interacting nuclei. The Coulomb interaction energy is obtained for the cases of a sharp and a diffuse boundary of nuclei, while the nuclear interaction energy is found only for nuclei with a sharp boundary, the finiteness of the nuclear-force range being taken into account. The present method of calculations permits reducing the time it takes to compute the potential energy at least by two orders of magnitude.

  4. Comparison of TRAC calculations with experimental data. [PWR

    SciTech Connect (OSTI)

    Jackson, J.F.; Vigil, J.C.

    1980-01-01

    TRAC is an advanced best-estimate computer code for analyzing postulated accidents in light water reactors. This paper gives a brief description of the code followed by comparisons of TRAC calculations with data from a variety of separate-effects, system-effects, and integral experiments. Based on these comparisons, the capabilities and limitations of the early versions of TRAC are evaluated.

  5. Semiclassical calculation of an induced decay of false vacuum

    E-Print Network [OSTI]

    A. Monin; M. B. Voloshin

    2010-04-12

    We consider a model where a scalar field develops a metastable vacuum state and weakly interacts with another scalar field. In this situation we find the probability of decay of the false vacuum stimulated by the presence and collisions of particles of the second field. The discussed calculation is an illustration of the recently suggested thermal approach to treatment of induced semiclassical processes.

  6. EQ6 Calculations for Chemical Degradation of Navy Waste Packages

    SciTech Connect (OSTI)

    S. LeStrange

    1999-11-15

    The Monitored Geologic Repository Waste Package Operations of the Civilian Radioactive Waste Management System Management & Operating Contractor (CRWMS M&O) performed calculations to provide input for disposal of spent nuclear fuel (SNF) from the Navy (Refs. 1 and 2). The Navy SNF has been considered for disposal at the potential Yucca Mountain site. For some waste packages, the containment may breach (Ref. 3), allowing the influx of water. Water in the waste package may moderate neutrons, increasing the likelihood of a criticality event within the waste package. The water may gradually leach the fissile components and neutron absorbers out of the waste package. In addition, the accumulation of silica (SiO{sub 2}) in the waste package over time may further affect the neutronics of the system. This study presents calculations of the long-term geochemical behavior of waste packages containing the Enhanced Design Alternative (EDA) II inner shell, Navy canister, and basket components. The calculations do not include the Navy SNF in the waste package. The specific study objectives were to determine the chemical composition of the water and the quantity of silicon (Si) and other solid corrosion products in the waste package during the first million years after the waste package is breached. The results of this calculation will be used to ensure that the type and amount of criticality control material used in the waste package design will prevent criticality.

  7. Fuzzy-probabilistic calculations of water-balance uncertainty

    SciTech Connect (OSTI)

    Faybishenko, B.

    2009-10-01

    Hydrogeological systems are often characterized by imprecise, vague, inconsistent, incomplete, or subjective information, which may limit the application of conventional stochastic methods in predicting hydrogeologic conditions and associated uncertainty. Instead, redictions and uncertainty analysis can be made using uncertain input parameters expressed as probability boxes, intervals, and fuzzy numbers. The objective of this paper is to present the theory for, and a case study as an application of, the fuzzyprobabilistic approach, ombining probability and possibility theory for simulating soil water balance and assessing associated uncertainty in the components of a simple waterbalance equation. The application of this approach is demonstrated using calculations with the RAMAS Risk Calc code, to ssess the propagation of uncertainty in calculating potential evapotranspiration, actual evapotranspiration, and infiltration-in a case study at the Hanford site, Washington, USA. Propagation of uncertainty into the results of water-balance calculations was evaluated by hanging he types of models of uncertainty incorporated into various input parameters. The results of these fuzzy-probabilistic calculations are compared to the conventional Monte Carlo simulation approach and estimates from field observations at the Hanford site.

  8. CALCULATING THE CARBON FOOTPRINT SUPPLY CHAIN FOR THE

    E-Print Network [OSTI]

    Su, Xiao

    CALCULATING THE CARBON FOOTPRINT SUPPLY CHAIN FOR THE SEMICONDUCTOR INDUSTRY A LEARNING TOOL By a complete supply chain #12;Carbon Footprint Supply Chain Carbon Trust defines carbon footprint of a supply chain as follows: "The carbon footprint of a product is the carbon dioxide emitted across the supply

  9. Calculation of the RayleighSommerfeld diffraction integral by exact

    E-Print Network [OSTI]

    Calculation of the Rayleigh­Sommerfeld diffraction integral by exact integration of the fast of constant (possibly complex) index of refraction n. The method integrates the Rayleigh­Sommerfeld diffraction integral numerically. After an appropriate change of integration variables, the integrand

  10. Vol.11,No.1,January-February 1995 Calculations

    E-Print Network [OSTI]

    JOURNAL OF PROPULSION AND POWER Vol.11,No.1,January-February 1995 Calculations for Steady, and trailing oblique shock. The reaction strengthens the lead shock tothe extent that the far-field wave angle to balance the wave drag. Fora fixed heat release greater than a critical value, two steady propagation

  11. CALCULATION OF THE NEUTRON NOISE INDUCED BY SHELL-MODE

    E-Print Network [OSTI]

    Demazière, Christophe

    CALCULATION OF THE NEUTRON NOISE INDUCED BY SHELL-MODE FISSION REACTORS CORE-BARREL VIBRATIONS-REGION SLAB REACTOR MODEL CARL SUNDE,* CHRISTOPHE DEMAZIÈRE, and IMRE PÁZSIT Chalmers University of Technology. 5 gives a self-contained description of the principles of fluctuation analysis for the diagnostics

  12. 2004 Compliance Recertification Application Performance Assessment Baseline Calculation

    E-Print Network [OSTI]

    2004 Compliance Recertification Application Performance Assessment Baseline Calculation Revision O Sandia National Laboratories Waste Isolation Pilot Plant 2004 Compliance Recertification Application (2 ~"f, Date QA Review Mario Chavez Print WIPP: 1.4.1.1.:P A:QA-L:540232 lof153 #12;2004 Compliance

  13. Solution of Large Eigenvalue Problems in Electronic Structure Calculations \\Lambda

    E-Print Network [OSTI]

    Stathopoulos, Andreas

    Solution of Large Eigenvalue Problems in Electronic Structure Calculations \\Lambda Y. Saad y , A the structural and electronic properties of complex systems is one of the outstanding problems in condensed external perturbations. For example, it may be desirable in certain cases to follow the dynamics of atoms/electrons

  14. Patent Citation Analysis: Calculating Science linkage based on Citing Motivation

    E-Print Network [OSTI]

    Menczer, Filippo

    1 Patent Citation Analysis: Calculating Science linkage based on Citing Motivation Rui Li used patent bibliometric indicator to measure patent linkage to scientific research based on the frequency of citations to scientific papers within the patent. Science linkage is also regarded as noisy

  15. DATA FOR THE CALCULATION OF ALBEDOS FROM CONCRETE

    E-Print Network [OSTI]

    Shultis, J. Kenneth

    DATA FOR THE CALCULATION OF ALBEDOS FROM CONCRETE IRON, LEAD, AND WATER FOR PHOTONS AND NEUTRONS for the neutron albedo, and (3) the secondary-photon albedo for incident neutrons. Albedo data is provided for four materials: concrete, iron, lead, and water. Unlike previous compilations of albedo data, modern

  16. Improving Cost Calculations for Global Constraints in Local Search

    E-Print Network [OSTI]

    Rossi, Francesca

    Improving Cost Calculations for Global Constraints in Local Search Markus Bohlin Swedish Institute- straint satisfaction is based on local minimization of a cost function, which is usually the number equivalent to a set of basic constraints but still contributes as little to the cost as a single basic

  17. HOPF CALCULATIONS IN DELAYED CAR-FOLLOWING MODELS Gabor Stepan

    E-Print Network [OSTI]

    Awtar, Shorya

    HOPF CALCULATIONS IN DELAYED CAR-FOLLOWING MODELS G´abor St´ep´an and G´abor Orosz Department: A nonlinear car-following model that includes the reaction-time delay of drivers is considered. When, bistability 1. INTRODUCTION There are two important goals of traffic manage- ment when cars follow each other

  18. Using Graphical Representations to Support the Calculation of Infusion Parameters

    E-Print Network [OSTI]

    Subramanian, Sriram

    Using Graphical Representations to Support the Calculation of Infusion Parameters Sandy J. J. Gould in which participants were asked to solve a num- ber of infusion parameter problems that were represented representations transfer to actual workplace settings. Keywords: Graphical reasoning, infusion pumps, re

  19. Quantum Monte Carlo calculations of $A=9,10$ nuclei

    E-Print Network [OSTI]

    Steven C. Pieper; K. Varga; R. B. Wiringa

    2002-06-24

    We report on quantum Monte Carlo calculations of the ground and low-lying excited states of $A=9,10$ nuclei using realistic Hamiltonians containing the Argonne $v_{18}$ two-nucleon potential alone or with one of several three-nucleon potentials, including Urbana IX and three of the new Illinois models. The calculations begin with correlated many-body wave functions that have an $\\alpha$-like core and multiple p-shell nucleons, $LS$-coupled to the appropriate $(J^{\\pi};T)$ quantum numbers for the state of interest. After optimization, these variational trial functions are used as input to a Green's function Monte Carlo calculation of the energy, using a constrained path algorithm. We find that the Hamiltonians that include Illinois three-nucleon potentials reproduce ten states in $^9$Li, $^9$Be, $^{10}$Be, and $^{10}$B with an rms deviation as little as 900 keV. In particular, we obtain the correct 3$^+$ ground state for $^{10}$B, whereas the Argonne $v_{18}$ alone or with Urbana IX predicts a 1$^+$ ground state. In addition, we calculate isovector and isotensor energy differences, electromagnetic moments, and one- and two-body density distributions.

  20. Atomic Structure Calculations from the Los Alamos Atomic Physics Codes

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Cowan, R. D.

    The well known Hartree-Fock method of R.D. Cowan, developed at Los Alamos National Laboratory, is used for the atomic structure calculations. Electron impact excitation cross sections are calculated using either the distorted wave approximation (DWA) or the first order many body theory (FOMBT). Electron impact ionization cross sections can be calculated using the scaled hydrogenic method developed by Sampson and co-workers, the binary encounter method or the distorted wave method. Photoionization cross sections and, where appropriate, autoionizations are also calculated. Original manuals for the atomic structure code, the collisional excitation code, and the ionization code, are available from this website. Using the specialized interface, you will be able to define the ionization stage of an element and pick the initial and final configurations. You will be led through a series of web pages ending with a display of results in the form of cross sections, collision strengths or rates coefficients. Results are available in tabular and graphic form.

  1. Computationally Efficient Winding Loss Calculation with Multiple Windings, Arbitrary

    E-Print Network [OSTI]

    is valid, it produces a frequency-independent model that may be used to calculate losses for any set and Two- or Three-Dimensional Field Geometry C. R. Sullivan From IEEE Transactions on Power Electronics of this work in other works must be obtained from the IEEE. #12;142 IEEE TRANSACTIONS ON POWER ELECTRONICS, VOL

  2. Calculated Phonon Spectra of Plutonium at High Temperatures

    E-Print Network [OSTI]

    Savrasov, Sergej Y.

    Calculated Phonon Spectra of Plutonium at High Temperatures X. Dai,1 S. Y. Savrasov,2 * G. Kotliar dynamical proper- ties of plutonium using an electronic structure method, which incorporates correlation anharmonic and can be stabilized at high temperatures by its phonon entropy. Plutonium (Pu) is a material

  3. Adaptive Calculation of Variable Coefficients Elliptic Differential Equations via Wavelets

    E-Print Network [OSTI]

    Averbuch, Amir

    Adaptive Calculation of Variable Coefficients Elliptic Differential Equations via Wavelets Amir in numerical solution of differential and integral equations. Classical methods for discretization lead-based multiplication is af- fected by different input parameters for the algorithm. We integrated a sparse

  4. Systematic perturbation calculation of integrals with applications to physics

    E-Print Network [OSTI]

    Paolo Amore; Alfredo Aranda; Francisco M. Fernandez; Ricardo A. Saenz

    2004-07-09

    In this paper we generalize and improve a method for calculating the period of a classical oscillator and other integrals of physical interest, which was recently developed by some of the authors. We derive analytical expressions that prove to be more accurate than those commonly found in the literature, and test the convergence of the series produced by the approach.

  5. ARCHITECTURAL PROGRAMMINGARCHITECTURAL PROGRAMMING Program Spreadsheet GSF, NSF, NOSF Calculation

    E-Print Network [OSTI]

    Heller, Barbara

    ARCHITECTURAL PROGRAMMINGARCHITECTURAL PROGRAMMING Program Spreadsheet ­ GSF, NSF, NOSF Calculation? This is an estimate, based on: · Experience doing these types of layouts · Studying existing successful plans of similar projects (doing area take-offs) #12;To get NOSF* - Guidelines for adding circulation · % of space

  6. Stress field at a sliding frictional contact: Experiments and calculations

    E-Print Network [OSTI]

    Adda-Bedia, Mokhtar

    Stress field at a sliding frictional contact: Experiments and calculations J. Scheibert Ã,1 , A and tangential stress fields at the base of a rough elastomer film in contact with a smooth glass cylinder in steady sliding. This geometry allows for a direct comparison between the stress profiles measured along

  7. Subject Positions and Derivational Scope Calculation in Minimalist Syntax

    E-Print Network [OSTI]

    Subject Positions and Derivational Scope Calculation in Minimalist Syntax: A Phase-Based Approach without any other special implement. 1 Introduction This paper explores the correlation between subject in subject positions across languages. We claim that unlike English Nominative Case, C, rather than

  8. General calculations using graphics hardware, with application to interactive caustics

    E-Print Network [OSTI]

    Stewart, James

    General calculations using graphics hardware, with application to interactive caustics Chris Trendall and A. James Stewart iMAGIS--GRAVIR/IMAG and University of Toronto Abstract. Graphics hardware has been developed with image production in mind, but current hardware can be exploited for much more

  9. RZ calculations for self shielded multigroup cross sections

    SciTech Connect (OSTI)

    Li, M.; Sanchez, R.; Zmijarevic, I.; Stankovski, Z.

    2006-07-01

    A collision probability method has been implemented for RZ geometries. The method accounts for white albedo, specular and translation boundary condition on the top and bottom surfaces of the geometry and for a white albedo condition on the outer radial surface. We have applied the RZ CP method to the calculation of multigroup self shielded cross sections for Gadolinia absorbers in BWRs. (authors)

  10. Gas-storage calculations yield accurate cavern, inventory data

    SciTech Connect (OSTI)

    Mason, R.G. )

    1990-07-02

    This paper discusses how determining gas-storage cavern size and inventory variance is now possible with calculations based on shut-in cavern surveys. The method is the least expensive of three major methods and is quite accurate when recorded over a period of time.

  11. ELECTROMOTION 2009 3D Analytical Calculation of Forces between

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    Co or NdFeB, the designers can use magnets owning a really rigid magnetization. They are the magnets whichELECTROMOTION 2009 1 3D Analytical Calculation of Forces between Linear Halbach-Type Permanent Magnet Arrays H. Allag1,2 , J-P. Yonnet1 and M. E. H. Latreche2 1- Laboratoire de Génie Electrique de

  12. Calculation Method of Permanent Magnet Pickups for Electric Guitars

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    in the 1930s, when Rickenbacker fitted out a guitar with a magnet and coils, thus designing the first magnetic to look at the types of magnetic circuit for the guitar pickups. We consider in this paper the most usual1 Calculation Method of Permanent Magnet Pickups for Electric Guitars G. Lemarquand and V

  13. Submitted to Building and Environment UNCERTAINTY IN AIR FLOW CALCULATIONS

    E-Print Network [OSTI]

    LBL-25415 Submitted to Building and Environment UNCERTAINTY IN AIR FLOW CALCULATIONS USING TRACER are becoming widely used to measure the ventilation rates in buildings. As more detailed information by the Assistant Secretary for Conservation and Renewable Energy, Office of Building and Community Systems

  14. SEMIEMPIRICAL MOLECULAR ORBITAL CALCULATIONS OF BAND GAPS OF CONJUGATED POLYMERS

    E-Print Network [OSTI]

    Goddard III, William A.

    SEMI­EMPIRICAL MOLECULAR ORBITAL CALCULATIONS OF BAND GAPS OF CONJUGATED POLYMERS Tahir Cagin Research and Development Center, Materials Labarotory, Polymer Branch, Wright Patterson AFB, Ohio 45433 geometries and energy band gaps of conjugated polymers. In this study, we used a modified version of semi

  15. Benchmarking kinetic calculations of resistive wall mode stability

    SciTech Connect (OSTI)

    Berkery, J. W.; Sabbagh, S. A.; Liu, Y. Q.; Betti, R.

    2014-05-15

    Validating the calculations of kinetic resistive wall mode (RWM) stability is important for confidently predicting RWM stable operating regions in ITER and other high performance tokamaks for disruption avoidance. Benchmarking the calculations of the Magnetohydrodynamic Resistive Spectrum—Kinetic (MARS-K) [Y. Liu et al., Phys. Plasmas 15, 112503 (2008)], Modification to Ideal Stability by Kinetic effects (MISK) [B. Hu et al., Phys. Plasmas 12, 057301 (2005)], and Perturbed Equilibrium Nonambipolar Transport (PENT) [N. Logan et al., Phys. Plasmas 20, 122507 (2013)] codes for two Solov'ev analytical equilibria and a projected ITER equilibrium has demonstrated good agreement between the codes. The important particle frequencies, the frequency resonance energy integral in which they are used, the marginally stable eigenfunctions, perturbed Lagrangians, and fluid growth rates are all generally consistent between the codes. The most important kinetic effect at low rotation is the resonance between the mode rotation and the trapped thermal particle's precession drift, and MARS-K, MISK, and PENT show good agreement in this term. The different ways the rational surface contribution was treated historically in the codes is identified as a source of disagreement in the bounce and transit resonance terms at higher plasma rotation. Calculations from all of the codes support the present understanding that RWM stability can be increased by kinetic effects at low rotation through precession drift resonance and at high rotation by bounce and transit resonances, while intermediate rotation can remain susceptible to instability. The applicability of benchmarked kinetic stability calculations to experimental results is demonstrated by the prediction of MISK calculations of near marginal growth rates for experimental marginal stability points from the National Spherical Torus Experiment (NSTX) [M. Ono et al., Nucl. Fusion 40, 557 (2000)].

  16. Brachytherapy structural shielding calculations using Monte Carlo generated, monoenergetic data

    SciTech Connect (OSTI)

    Zourari, K.; Peppa, V.; Papagiannis, P.; Ballester, Facundo; Siebert, Frank-André

    2014-04-15

    Purpose: To provide a method for calculating the transmission of any broad photon beam with a known energy spectrum in the range of 20–1090 keV, through concrete and lead, based on the superposition of corresponding monoenergetic data obtained from Monte Carlo simulation. Methods: MCNP5 was used to calculate broad photon beam transmission data through varying thickness of lead and concrete, for monoenergetic point sources of energy in the range pertinent to brachytherapy (20–1090 keV, in 10 keV intervals). The three parameter empirical model introduced byArcher et al. [“Diagnostic x-ray shielding design based on an empirical model of photon attenuation,” Health Phys. 44, 507–517 (1983)] was used to describe the transmission curve for each of the 216 energy-material combinations. These three parameters, and hence the transmission curve, for any polyenergetic spectrum can then be obtained by superposition along the lines of Kharrati et al. [“Monte Carlo simulation of x-ray buildup factors of lead and its applications in shielding of diagnostic x-ray facilities,” Med. Phys. 34, 1398–1404 (2007)]. A simple program, incorporating a graphical user interface, was developed to facilitate the superposition of monoenergetic data, the graphical and tabular display of broad photon beam transmission curves, and the calculation of material thickness required for a given transmission from these curves. Results: Polyenergetic broad photon beam transmission curves of this work, calculated from the superposition of monoenergetic data, are compared to corresponding results in the literature. A good agreement is observed with results in the literature obtained from Monte Carlo simulations for the photon spectra emitted from bare point sources of various radionuclides. Differences are observed with corresponding results in the literature for x-ray spectra at various tube potentials, mainly due to the different broad beam conditions or x-ray spectra assumed. Conclusions: The data of this work allow for the accurate calculation of structural shielding thickness, taking into account the spectral variation with shield thickness, and broad beam conditions, in a realistic geometry. The simplicity of calculations also obviates the need for the use of crude transmission data estimates such as the half and tenth value layer indices. Although this study was primarily designed for brachytherapy, results might also be useful for radiology and nuclear medicine facility design, provided broad beam conditions apply.

  17. Calculation of intervention doses for the CNGS facility

    E-Print Network [OSTI]

    Lorenzo-Sentis, M; Roesler, Stefan

    2006-01-01

    The purpose of the CNGS (CERN Neutrinos to Gran Sasso) project is to generate at CERN a powerful artificial muon-neutrino beam aimed at the Gran Sasso Laboratory in Italy. There, detectors will detect those neutrinos and try to disentangle those, which on their 730 km trip have changed their flavour. During the operating lifetime of the neutrino beam facility some interventions are required. These maintenance operations have to be planned in advance to define the guidelines of design and operational procedures in order to keep the doses received by personnel As Low As Reasonably Achievable (ALARA-principle). A calculational method developed for the Monte Carlo simulation program FLUKA has been used, which allows one to compute dose equivalent rates from induced radioactivity for different cooling times in the regions of the human intervention. In this paper the method of calculation is described, the results of dose equivalent rate in the areas of interventions are summarized and discussed and finally, these ...

  18. Calculation of free energy landscapes: A Histogram Reweighted Metadynamics approach

    E-Print Network [OSTI]

    Jens Smiatek; Andreas Heuer

    2011-03-02

    We present an efficient method for the calculation of free energy landscapes. Our approach involves a history dependent bias potential which is evaluated on a grid. The corresponding free energy landscape is constructed via a histogram reweighting procedure a posteriori. Due to the presence of the bias potential, it can be also used to accelerate rare events. In addition, the calculated free energy landscape is not restricted to the actual choice of collective variables and can in principle be extended to auxiliary variables of interest without further numerical effort. The applicability is shown for several examples. We present numerical results for the alanine dipeptide and the Met-Enkephalin in explicit solution to illustrate our approach. Furthermore we derive an empirical formula that allows the prediction of the computational cost for the ordinary metadynamics variant in comparison to our approach which is validated by a dimensionless representation.

  19. ASME PTC 47 -- Calculation of overall IGCC plant performance

    SciTech Connect (OSTI)

    Xiong, T.; Horazak, D.A.

    1999-07-01

    An integrated gasification combined cycle (IGCC) plant is a combined chemical and power system that converts coal or other unrefined fuel into clean gaseous fuel, electric power, and other byproducts. The conversion process requires interactions among the gasification, gas cleaning, air or oxygen production, power and steam generation systems. Overall performance testing of IGCC plants. however, is based only on the streams that cross the overall plant boundary. This paper describes the calculation procedures required to conduct a fair and accurate performance test of an IGCC plant, as proposed for ASME Performance Test Code 47. Discussions include identification of parameters to be measured, calculations needed to evaluate performance, and corrections to performance data for test conditions that differ from reference conditions.

  20. Mesoscale polycrystal calculations of damage in spallation in metals

    SciTech Connect (OSTI)

    Tonks, Davis L [Los Alamos National Laboratory; Bingert, John F [Los Alamos National Laboratory; Livescu, Veronica [Los Alamos National Laboratory; Luo, Shengnian [Los Alamos National Laboratory; Bronkhorst, C A [Los Alamos National Laboratory

    2010-01-01

    The goal of this project is to produce a damage model for spallation in metals informed by the polycrystalline grain structure at the mesoscale. Earlier damage models addressed the continuwn macroscale in which these effects were averaged out. In this work we focus on cross sections from recovered samples examined with EBSD (electron backscattered diffraction), which reveal crystal grain orientations and voids. We seek to understand the loading histories of specific sample regions by meshing up the crystal grain structure of these regions and simulating the stress, strain, and damage histories in our hydro code, FLAG. The stresses and strain histories are the fundamental drivers of damage and must be calculated. The calculated final damage structures are compared with those from the recovered samples to validate the simulations.

  1. HLW Canister and Can-In-Canister Drop Calculation

    SciTech Connect (OSTI)

    H. Marr

    1999-09-15

    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.

  2. Energy levels of isoelectronic impurities by large scale LDA calculations

    SciTech Connect (OSTI)

    Li, Jingbo; Wang, Lin-Wang

    2002-11-22

    Isoelectronic impurity states are localized states induced by stoichiometric single atom substitution in bulk semiconductor. Photoluminescence spectra indicate deep impurity levels of 0.5 to 0.9eV above the top of valence band for systems like: GaN:As, GaN:P, CdS:Te, ZnS:Te. Previous calculations based on small supercells seemingly confirmed these experimental results. However, the current ab initio calculations based on thousand atom supercells indicate that the impurity levels of the above systems are actually much shallower(0.04 to 0.23 eV), and these impurity levels should be compared with photoluminescence excitation spectra, not photoluminescence spectra.

  3. Quantum mechanical calculation of Rydberg-Rydberg Auger decay rates

    E-Print Network [OSTI]

    Kiffner, Martin; Li, Wenhui; Jaksch, Dieter

    2015-01-01

    We present quantum mechanical calculations of the Auger decay rate $\\Gamma_A$ of two Rubidium Rydberg atoms with weakly overlapping electron clouds. The two-electron wavefunction is modelled by a single Slater determinant of $nd$ Rydberg orbitals with principal quantum number $n\\le35$. The dependence of $\\Gamma_A$ on the atom-atom separation $R$ is well described by a power law $\\Gamma_A \\propto R^{\\alpha}$ and we calculate the exponents $\\alpha$ for various initial states. For atomic separations equal to the size of the Rydberg electron wave function $R_n$ we find that $\\Gamma_A \\propto n^{-5}$. We discuss the importance of Auger decay compared to other contributions to the electron dynamics in the two Rydberg atom system.

  4. Calculations of multiquark functions in effective models of strong interaction

    SciTech Connect (OSTI)

    Jafarov, R. G., E-mail: raufjafarov@bsu.az [Institute for Physical Problems of Baku State University (Azerbaijan); Rochev, V. E. [Institute of High Energy Physics, Theoretical Division (Russian Federation)] [Institute of High Energy Physics, Theoretical Division (Russian Federation)

    2013-09-15

    In this paper we present our results of the investigation of multiquark equations in the Nambu-Jona-Lasinio model with chiral symmetry of SU(2) group in the mean-field expansion. To formulate the mean-field expansion we have used an iteration scheme of solution of the Schwinger-Dyson equations with the fermion bilocal source. We have considered the equations for Green functions of the Nambu-Jona-Lasinio model up to third step for this iteration scheme. To calculate the high-order corrections to the mean-field approximation, we propose the method of the Legendre transformation with respect to the bilocal source, which allows effectively to take into account the symmetry constraints related with the chiral Ward identity. We discuss also the problem of calculating the multiquark functions in the mean-field expansion for Nambu-Jona-Lasinio-type models with other types of the multifermion sources.

  5. Quantum Monte Carlo Calculations of Light Nuclei Using Chiral Potentials

    E-Print Network [OSTI]

    J. E. Lynn; J. Carlson; E. Epelbaum; S. Gandolfi; A. Gezerlis; A. Schwenk

    2014-11-09

    We present the first Green's function Monte Carlo calculations of light nuclei with nuclear interactions derived from chiral effective field theory up to next-to-next-to-leading order. Up to this order, the interactions can be constructed in a local form and are therefore amenable to quantum Monte Carlo calculations. We demonstrate a systematic improvement with each order for the binding energies of $A=3$ and $A=4$ systems. We also carry out the first few-body tests to study perturbative expansions of chiral potentials at different orders, finding that higher-order corrections are more perturbative for softer interactions. Our results confirm the necessity of a three-body force for correct reproduction of experimental binding energies and radii, and pave the way for studying few- and many-nucleon systems using quantum Monte Carlo methods with chiral interactions.

  6. Transport calculation of dilepton production at ultrarelativistic energies

    E-Print Network [OSTI]

    C. Ernst; S. A. Bass; S. Soff; H. Stöcker; W. Greiner

    1999-07-30

    Dilepton spectra are calculated within the microscopic transport model UrQMD and compared to data from the CERES experiment. The invariant mass spectra in the region 300 MeV < M < 600 MeV depend strongly on the mass dependence of the $\\rho$ meson decay width which is not sufficiently determined by the Vector Meson Dominance model. A consistent explanation of both the recent Pb+Au data and the proton induced data can be given without additional medium effects.

  7. Water coning calculations for vertical and horizontal wells 

    E-Print Network [OSTI]

    Yang, Weiping

    1990-01-01

    recovery of several wells coning water. Since their type curves are specific for the data they investigated, it can not serve as a general method of coning evaluation. Addington'2 developed a set of gas coning correlations for 3-D coarse grid... for predicting (1) critical coning rate, (2) breakthrough time, and (3) WOR after breakthrough in both vertical and horizontal wells. Two hand calculation methods had been developed in this study. Either of them applies to both vertical and horizontal wells...

  8. Calculations of pair production by Monte Carlo methods

    SciTech Connect (OSTI)

    Bottcher, C.; Strayer, M.R.

    1991-01-01

    We describe some of the technical design issues associated with the production of particle-antiparticle pairs in very large accelerators. To answer these questions requires extensive calculation of Feynman diagrams, in effect multi-dimensional integrals, which we evaluate by Monte Carlo methods on a variety of supercomputers. We present some portable algorithms for generating random numbers on vector and parallel architecture machines. 12 refs., 14 figs.

  9. Statewide Air Emissions Calculations from Wind and Other Renewable 

    E-Print Network [OSTI]

    Haberl, Jeff; Baltazar, Juan Carlos; Bahman, Yazdani; Claridge, David; Mao, Chunliu; Sandeep, Kota

    2013-01-01

    be accomplished without many people’s help. Special thanks to Yih-huei Wan, senior engineer working in National Renewable Energy Laboratory (NREL) for providing 2011 ERCOT wind farm power generation data used to build daily model, and to Kevin Hansen... for providing 2012 ERCOT wind farm power generation data. Page July 2013 Energy Systems Laboratory, The Texas A&M University System 4 SUMMARY REPORT Statewide Air Emissions Calculations...

  10. Quantum Monte Carlo calculations of neutron-alpha scattering

    E-Print Network [OSTI]

    Kenneth M. Nollett; Steven C. Pieper; R. B. Wiringa; J. Carlson; G. M. Hale

    2006-12-09

    We describe a new method to treat low-energy scattering problems in few-nucleon systems, and we apply it to the five-body case of neutron-alpha scattering. The method allows precise calculations of low-lying resonances and their widths. We find that a good three-nucleon interaction is crucial to obtain an accurate description of neutron-alpha scattering.

  11. Validation of Criticality Safety Calculations with SCALE 6.2

    SciTech Connect (OSTI)

    Marshall, William BJ J [ORNL] [ORNL; Wiarda, Dorothea [ORNL] [ORNL; Celik, Cihangir [ORNL] [ORNL; Rearden, Bradley T [ORNL] [ORNL

    2013-01-01

    SCALE 6.2 provides numerous updates in nuclear data, nuclear data processing, and computational tools utilized in the criticality safety calculational sequences relative to SCALE 6.1. A new 252-group ENDF/B-VII.0 multigroup neutron library, improved ENDF/B-VII.0 continuous energy data, as well as the previously deployed 238-group ENDF/B-VII.0 neutron library are included in SCALE 6.2 for criticality safety analysis. The performance of all three libraries for keff calculations is examined with a broad sampling of critical experiment models covering a range of fuels and moderators. Critical experiments from the International Handbook of Evaluated Criticality Safety Benchmark Experiments (IHECSBE) that are available in the SCALE Verified, Archived Library of Inputs and Data (VALID) are used in this validation effort. Over 300 cases are used in the validation of KENO V.a, and a more limited set of approximately 50 configurations are used for KENO-VI validation. Additionally, some KENO V.a cases are converted to KENO-VI models so that an equivalent set of experiments can be used to validate both codes. For continuous-energy calculations, SCALE 6.2 provides improved performance relative to SCALE 6.1 in most areas with notable improvements in fuel pin lattice cases, particularly those with mixed oxide fuel. Multigroup calculations with the 252-group library also demonstrate improved performance for fuel lattices, uranium (high and intermediate enrichment) and plutonium metal experiments, and plutonium solution systems. Overall, SCALE 6.2 provides equivalent or smaller biases than SCALE 6.1, and the two versions of KENO provide similar results on the same suite of problems.

  12. An alternative method for calculating the energy of gravitational waves

    E-Print Network [OSTI]

    Miroslav Sukenik; Jozef Sima

    1999-09-21

    In the expansive nondecelerative universe model, creation of matter occurs due to which the Vaidya metrics is applied. This fact allows for localizing gravitational energy and calculating the energy of gravitational waves using an approach alternative to the well established procedure based on quadrupole formula. Rationalization of the gradual increase in entropy of the Universe using relation describing the total curvature of space-time is given too.

  13. Calculating the probability of detecting radio signals from alien civilizations

    E-Print Network [OSTI]

    Horvat, Marko

    2006-01-01

    Although it might not be self-evident, it is in fact entirely possible to calculate the probability of detecting alien radio signals by understanding what types of extraterrestrial radio emissions can be expected and what properties these emissions can have. Using the Drake equation as the obvious starting point, and logically identifying and enumerating constraints of interstellar radio communications can yield the probability of detecting a genuine alien radio signal.

  14. Calculating the probability of detecting radio signals from alien civilizations

    E-Print Network [OSTI]

    Marko Horvat

    2007-07-14

    Although it might not be self-evident, it is in fact entirely possible to calculate the probability of detecting alien radio signals by understanding what types of extraterrestrial radio emissions can be expected and what properties these emissions can have. Using the Drake equation as the obvious starting point, and logically identifying and enumerating constraints of interstellar radio communications can yield the probability of detecting a genuine alien radio signal.

  15. Exact-to-precision generalized perturbation for neutron transport calculation

    SciTech Connect (OSTI)

    Wang, C.; Abdel-Khalik, H. S. [North Carolina State University, 911 Oval Dr., Centennial Campus, Raleigh, NC 27606 (United States)

    2013-07-01

    This manuscript extends the exact-to-precision generalized perturbation theory (E{sub P}GPT), introduced previously, to neutron transport calculation whereby previous developments focused on neutron diffusion calculation only. The E{sub P}GPT collectively denotes new developments in generalized perturbation theory (GPT) that place premium on computational efficiency and defendable accuracy in order to render GPT a standard analysis tool in routine design and safety reactor calculations. EPGPT constructs a surrogate model with quantifiable accuracy which can replace the original neutron transport model for subsequent engineering analysis, e.g. functionalization of the homogenized few-group cross sections in terms of various core conditions, sensitivity analysis and uncertainty quantification. This is achieved by reducing the effective dimensionality of the state variable (i.e. neutron angular flux) by projection onto an active subspace. Confining the state variations to the active subspace allows one to construct a small number of what is referred to as the 'active' responses which are solely dependent on the physics model rather than on the responses of interest, the number of input parameters, or the number of points in the state phase space. (authors)

  16. Stress Field at a Sliding Frictional Contact: Experiments and Calculations

    E-Print Network [OSTI]

    Julien Scheibert; Alexis Prevost; Georges Debrégeas; Eytan Katzav; Mohktar Adda-Bedia

    2009-05-12

    A MEMS-based sensing device is used to measure the normal and tangential stress fields at the base of a rough elastomer film in contact with a smooth glass cylinder in steady sliding. This geometry allows for a direct comparison between the stress profiles measured along the sliding direction and the predictions of an original \\textit{exact} bidimensional model of friction. The latter assumes Amontons' friction law, which implies that in steady sliding the interfacial tangential stress is equal to the normal stress times a pressure-independent dynamic friction coefficient $\\mu_d$, but makes no further assumption on the normal stress field. Discrepancy between the measured and calculated profiles is less than 14% over the range of loads explored. Comparison with a test model, based on the classical assumption that the normal stress field is unchanged upon tangential loading, shows that the exact model better reproduces the experimental profiles at high loads. However, significant deviations remain that are not accounted for by either calculations. In that regard, the relevance of two other assumptions made in the calculations, namely (i) the smoothness of the interface and (ii) the pressure-independence of $\\mu_d$ is briefly discussed.

  17. An efficient basis set representation for calculating electrons in molecules

    E-Print Network [OSTI]

    Jeremiah R. Jones; Francois-Henry Rouet; Keith V. Lawler; Eugene Vecharynski; Khaled Z. Ibrahim; Samuel Williams; Brant Abeln; Chao Yang; Daniel J. Haxton; C. William McCurdy; Xiaoye S. Li; Thomas N. Rescigno

    2015-07-13

    The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules. It uses a basis set of product sinc functions arrayed on a Cartesian grid, and yields 1 kcal/mol precision for valence transition energies with a grid resolution of approximately 0.1 bohr. The Coulomb matrix elements are replaced with matrix elements obtained from the kinetic energy operator. A resolution-of-the-identity approximation renders the primitive one- and two-electron matrix elements diagonal; in other words, the Coulomb operator is local with respect to the grid indices. The calculation of contracted two-electron matrix elements among orbitals requires only O(N log(N)) multiplication operations, not O(N^4), where N is the number of basis functions; N = n^3 on cubic grids. The representation not only is numerically expedient, but also produces energies and properties superior to those calculated variationally. Absolute energies, absorption cross sections, transition energies, and ionization potentials are reported for one- (He^+, H_2^+ ), two- (H_2, He), ten- (CH_4) and 56-electron (C_8H_8) systems.

  18. Criticality calculations with MCNP{sup TM}: A primer

    SciTech Connect (OSTI)

    Mendius, P.W. [ed.; Harmon, C.D. II; Busch, R.D.; Briesmeister, J.F.; Forster, R.A.

    1994-08-01

    The purpose of this Primer is to assist the nuclear criticality safety analyst to perform computer calculations using the Monte Carlo code MCNP. Because of the closure of many experimental facilities, reliance on computer simulation is increasing. Often the analyst has little experience with specific codes available at his/her facility. This Primer helps the analyst understand and use the MCNP Monte Carlo code for nuclear criticality analyses. It assumes no knowledge of or particular experience with Monte Carlo codes in general or with MCNP in particular. The document begins with a Quickstart chapter that introduces the basic concepts of using MCNP. The following chapters expand on those ideas, presenting a range of problems from simple cylinders to 3-dimensional lattices for calculating keff confidence intervals. Input files and results for all problems are included. The Primer can be used alone, but its best use is in conjunction with the MCNP4A manual. After completing the Primer, a criticality analyst should be capable of performing and understanding a majority of the calculations that will arise in the field of nuclear criticality safety.

  19. Application of nuclear models to neutron nuclear cross section calculations

    SciTech Connect (OSTI)

    Young, P.G.

    1982-01-01

    Nuclear theory is used increasingly to supplement and extend the nuclear data base that is available for applied studies. Areas where theoretical calculations are most important include the determination of neutron cross sections for unstable fission products and transactinide nuclei in fission reactor or nuclear waste calculations and for meeting the extensive dosimetry, activation, and neutronic data needs associated with fusion reactor development, especially for neutron energies above 14 MeV. Considerable progress has been made in the use of nuclear models for data evaluation and, particularly, in the methods used to derive physically meaningful parameters for model calculations. Theoretical studies frequently involve use of spherical and deformed optical models, Hauser-Feshbach statistical theory, preequilibrium theory, direct-reaction theory, and often make use of gamma-ray strength function models and phenomenological (or microscopic) level density prescriptions. The development, application, and limitations of nuclear models for data evaluation are discussed, with emphasis on the 0.1 to 50 MeV energy range. (91 references).

  20. WIPP Benchmark calculations with the large strain SPECTROM codes

    SciTech Connect (OSTI)

    Callahan, G.D.; DeVries, K.L. [RE/SPEC, Inc., Rapid City, SD (United States)

    1995-08-01

    This report provides calculational results from the updated Lagrangian structural finite-element programs SPECTROM-32 and SPECTROM-333 for the purpose of qualifying these codes to perform analyses of structural situations in the Waste Isolation Pilot Plant (WIPP). Results are presented for the Second WIPP Benchmark (Benchmark II) Problems and for a simplified heated room problem used in a parallel design calculation study. The Benchmark II problems consist of an isothermal room problem and a heated room problem. The stratigraphy involves 27 distinct geologic layers including ten clay seams of which four are modeled as frictionless sliding interfaces. The analyses of the Benchmark II problems consider a 10-year simulation period. The evaluation of nine structural codes used in the Benchmark II problems shows that inclusion of finite-strain effects is not as significant as observed for the simplified heated room problem, and a variety of finite-strain and small-strain formulations produced similar results. The simplified heated room problem provides stratigraphic complexity equivalent to the Benchmark II problems but neglects sliding along the clay seams. The simplified heated problem does, however, provide a calculational check case where the small strain-formulation produced room closures about 20 percent greater than those obtained using finite-strain formulations. A discussion is given of each of the solved problems, and the computational results are compared with available published results. In general, the results of the two SPECTROM large strain codes compare favorably with results from other codes used to solve the problems.

  1. Materials Databases Infrastructure Constructed by First Principles Calculations: A Review

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Lin, Lianshan

    2015-10-13

    The First Principles calculations, especially the calculation based on High-Throughput Density Functional Theory, have been widely accepted as the major tools in atom scale materials design. The emerging super computers, along with the powerful First Principles calculations, have accumulated hundreds of thousands of crystal and compound records. The exponential growing of computational materials information urges the development of the materials databases, which not only provide unlimited storage for the daily increasing data, but still keep the efficiency in data storage, management, query, presentation and manipulation. This review covers the most cutting edge materials databases in materials design, and their hotmore »applications such as in fuel cells. By comparing the advantages and drawbacks of these high-throughput First Principles materials databases, the optimized computational framework can be identified to fit the needs of fuel cell applications. The further development of high-throughput DFT materials database, which in essence accelerates the materials innovation, is discussed in the summary as well.« less

  2. Impact of the 235U Covariance Data in Benchmark Calculations

    SciTech Connect (OSTI)

    Leal, Luiz C [ORNL] [ORNL; Mueller, Don [ORNL] [ORNL; Arbanas, Goran [ORNL] [ORNL; Wiarda, Dorothea [ORNL] [ORNL; Derrien, Herve [ORNL] [ORNL

    2008-01-01

    The error estimation for calculated quantities relies on nuclear data uncertainty information available in the basic nuclear data libraries such as the U.S. Evaluated Nuclear Data File (ENDF/B). The uncertainty files (covariance matrices) in the ENDF/B library are generally obtained from analysis of experimental data. In the resonance region, the computer code SAMMY is used for analyses of experimental data and generation of resonance parameters. In addition to resonance parameters evaluation, SAMMY also generates resonance parameter covariance matrices (RPCM). SAMMY uses the generalized least-squares formalism (Bayes method) together with the resonance formalism (R-matrix theory) for analysis of experimental data. Two approaches are available for creation of resonance-parameter covariance data. (1) During the data-evaluation process, SAMMY generates both a set of resonance parameters that fit the experimental data and the associated resonance-parameter covariance matrix. (2) For existing resonance-parameter evaluations for which no resonance-parameter covariance data are available, SAMMY can retroactively create a resonance-parameter covariance matrix. The retroactive method was used to generate covariance data for 235U. The resulting 235U covariance matrix was then used as input to the PUFF-IV code, which processed the covariance data into multigroup form, and to the TSUNAMI code, which calculated the uncertainty in the multiplication factor due to uncertainty in the experimental cross sections. The objective of this work is to demonstrate the use of the 235U covariance data in calculations of critical benchmark systems.

  3. New quinternary selenides: Syntheses, characterizations, and electronic structure calculations

    SciTech Connect (OSTI)

    Chung, Ming-Yan; Lee, Chi-Shen, E-mail: chishen@mail.nctu.edu.tw

    2013-06-01

    Five quinternary selenides, Sr?.??Y?.??Ge?.??Sb?.??Se? (I), Sr?.??La?.??Ge?.??Sb?.??Se? (II), Sr?.??La?.??Sn?.??Bi?.??Se? (III), Ba?.?? La?.?? Sn?.??Sb?.??Se? (IV), and Ba?.?? La?.??Sn?.??Bi?.??Se? (V), were synthesized by solid-state reaction in fused silica tubes. These compounds are isostructural and crystallize in the Sr?GeSb?Se? structural-type, which belongs to the orthorhombic space group Pnma (no. 62). Three structural units, 1?[MSe?], 1?[M?Se??] (M=Tt, Pn) and M´ (M´=groups II and III element), comprise the entire one-dimensional structure, separated by M´. Measurements of electronic resistivity and diffused reflectance suggest that IV and V have semiconducting properties. Electronic structure calculations confirm the site preferences of Sr/La element discovered by crystal structure refinement. - Graphical abstract: Quinternary selenides Ae?.??M?.??Tt?.??Pn?.??Se? (Ae, M, Tt, Pn=Sr/Ba, Y/La, Ge/Sn, Sb/Bi) were synthesized and their site preferences were characterized by single-crystal X-ray diffraction and electronic structure calculation. Highlights: • Five new quinternary selenides were synthesized and characterized. • Structural units, 1?[MSe?] and 1?[M?Se??] (M=Tt, Pn), construct the one-dimensional structure. • Calculations of electronic structure confirm site preference of Sr/La sites.

  4. TheRate: Program for Ab Initio Direct Dynamics Calculations of Thermal and

    E-Print Network [OSTI]

    Truong, Thanh N.

    , and the convergence of the rate constants with respect to the number of electronic structure calculations. 1998 John is that such limited potential energy information may be obtained from accurate electronic structure calculations-- --Dynamics Calculations of Thermal and Vibrational

  5. Calculated fission-fragment yield systematics in the region 74

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Möller, Peter; Randrup, Jørgen

    2015-04-01

    Background: In the seminal experiment by Schmidt et al. [Nucl. Phys. A 665, 221 (2000)] in which fission-fragment charge distributions were obtained for 70 nuclides, asymmetric distributions were seen above nucleon number A ? 226 and symmetric ones below. Because asymmetric fission had often loosely been explained as a preference for the nucleus to always exploit the extra binding of fragments near ¹³²Sn it was assumed that all systems below A ? 226 would fission symmetrically because available isotopes do not have a proton-to-neutron Z/N ratio that allows division into fragments near ¹³²Sn. But the finding by Andreyev et al.more »[Phys. Rev. Lett. 105, 252502 (2010)] did not conform to this expectation because the compound system ¹??Hg was shown to fission asymmetrically. It was suggested that this was a new type of asymmetric fission, because no strong shell effects occur for any possible fragment division. Purpose: We calculate a reference database for fission-fragment mass yields for a large region of the nuclear chart comprising 987 nuclides. A particular aim is to establish whether ¹??Hg is part of a contiguous region of asymmetric fission, and if so, its extent, or if not, in contrast to the actinides, there are scattered smaller groups of nuclei that fission asymmetrically in this area of the nuclear chart. Methods: We use the by now well benchmarked Brownian shape-motion method and perform random walks on the previously calculated five-dimensional potential-energy surfaces. The calculated shell corrections are damped out with energy according to a prescription developed earlier. Results: We have obtained a theoretical reference database of fission-fragment mass yields for 987 nuclides. These results show an extended region of asymmetric fission with approximate extension 74 ? Z ? 85 and 100 ? N ? 120. The calculated yields are highly variable. We show 20 representative plots of these variable features and summarize the main aspects of our results in terms of “nuclear-chart” plots showing calculated degrees of asymmetry versus N and Z. Conclusions: Experimental data in this region are rare: only ten or so yield distributions have been measured, some with very limited statistics. We agree with several measurements with higher statistics. Regions where there might be differences between our calculated results and measurements lie near the calculated transition line between symmetric and asymmetric fission. To draw more definite conclusions about the accuracy of the present implementation of the Brownian shape-motion approach in this region experimental data, with reliable statistics, for a fair number of suitably located additional nuclides are clearly needed. Because the nuclear potential-energy structure is so different in this region compared to the actinide region, additional experimental data together with fission theory studies that incorporate additional, dynamical aspects should provide much new insight.« less

  6. Streamlined energy-savings calculations for heat-island reduction strategies

    E-Print Network [OSTI]

    Akbari, Hashem; Konopacki, Steven J.

    2003-01-01

    Savings Calculations for Heat Island Reduction Strategies inNational Laboratory -- Heat Island Group Technical Note.Savings Calculations for Heat-Island Reduction Strategies

  7. Proliferation Potential of Accelerator-Drive Systems: Feasibility Calculations

    SciTech Connect (OSTI)

    Riendeau, C.D.; Moses, D.L.; Olson, A.P.

    1998-11-01

    Accelerator-driven systems for fissile materials production have been proposed and studied since the early 1950s. Recent advances in beam power levels for small accelerators have raised the possibility that such use could be feasible for a potential proliferator. The objective of this study is to review the state of technology development for accelerator-driven spallation neutron sources and subcritical reactors. Energy and power requirements were calculated for a proton accelerator-driven neutron spallation source and subcritical reactors to produce a significant amount of fissile material--plutonium.

  8. Statewide Air Emissions Calculations from Energy Efficiency, Wind and Renewables 

    E-Print Network [OSTI]

    Haberl, J.; Yazdani, B.; Culp, C.

    2008-01-01

    Systems Laboratory p. 2 Electricity Production from Wind Farms (2002-2007) ? Installed capacity of wind turbines was 3,026 MW (March 2007). ? Announced new project capacity is 3,125 MW by 2010. ? Lowest electricity period occurs during Ozone Season... Reductions from Wind Farms What issues did TCEQ ask ESL to resolve to calculate OSP NOx reductions from wind farms in the base year? Capacity Factors Using NOAA Daily Models 0.0% 10.0% 20.0% 30.0% 40.0% 50.0% 60.0% 70.0% 80.0% 90.0% 100...

  9. The calculated rovibronic spectrum of scandium hydride, ScH

    E-Print Network [OSTI]

    Lodi, Lorenzo; Tennyson\\, Jonathan

    2015-01-01

    The electronic structure of six low-lying electronic states of scandium hydride, $X\\,{}^{1}\\Sigma^+$, $a\\,{}^{3}\\Delta$, $b\\,{}^{3}\\Pi$, $A\\,{}^{1}\\Delta$ $c\\,{}^{3}\\Sigma^+$, and $B\\,{}^{1}\\Pi$, is studied using multi-reference configuration interaction as a function of bond length. Diagonal and off-diagonal dipole moment, spin-orbit coupling and electronic angular momentum curves are also computed. The results are benchmarked against experimental measurements and calculations on atomic scandium. The resulting curves are used to compute a line list of molecular ro-vibronic transitions for $^{45}$ScH.

  10. Benchmark Test Calculation of a Four-Nucleon Bound State

    E-Print Network [OSTI]

    H. Kamada; A. Nogga; W. Gloeckle; E. Hiyama; M. Kamimura; K. Varga; Y. Suzuki; M. Viviani; A. Kievsky; S. Rosati; J. Carlson; Steven C. Pieper; R. B. Wiringa; P. Navratil; B. R. Barrett; N. Barnea; W. Leidemann; G. Orlandini

    2001-06-25

    In the past, several efficient methods have been developed to solve the Schroedinger equation for four-nucleon bound states accurately. These are the Faddeev-Yakubovsky, the coupled-rearrangement-channel Gaussian-basis variational, the stochastic variational, the hyperspherical variational, the Green's function Monte Carlo, the no-core shell model and the effective interaction hyperspherical harmonic methods. In this article we compare the energy eigenvalue results and some wave function properties using the realistic AV8' NN interaction. The results of all schemes agree very well showing the high accuracy of our present ability to calculate the four-nucleon bound state.

  11. Divya Energy Solar Panel Savings Calculator | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION J APPENDIX E LISTStar2-0057-EA Jump to: navigation,DepartmentCalculator JumpDitecDivya Energy Solar

  12. Energy Cost Calculator for Compact Fluorescent Lamps | Department of Energy

    Broader source: Energy.gov (indexed) [DOE]

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of Natural GasAdjustmentsShirleyEnergyTher i n cEnergy (AZ,LocalEfficiency |< Back Eligibility<tool calculates

  13. CDM Emission Reductions Calculation Sheet Series | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION J APPENDIX ECoopButte County, California: Energy Resources JumpEmission Reductions Calculation

  14. Calculating CO2 Emissions from Mobile Sources | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION J APPENDIX ECoopButte County, California: Energy ResourcesCRED: A New Model(RedirectedCalculating

  15. Webtrends Archives by Fiscal Year - Calculators | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on DeliciousMathematics And Statistics » USAJobs SearchAMERICA'S FUTURE.Projects atWe Wantin MakingCalculators Webtrends

  16. Aberration Corrected Monochromated Environmental Transmission Electron Microscopy Progress, Prospects and Challenges

    E-Print Network [OSTI]

    Dunin-Borkowski, Rafal E.

    with CS set to below 5 !m. The numbers refer to particles that undergo different sintering mechanims. See

  17. Towards Quantitative Aberration-Corrected Monochromated Environmental High-Resolution Transmission Electron Microscopy of Dynamic Processes

    E-Print Network [OSTI]

    Dunin-Borkowski, Rafal E.

    sintering mechanims. FIG. 1. Schematic diagram of a differentially pumped TEM column. FEG: field emission

  18. Periodic magnetic fieldas a polarized and focusing thermal neutron spectrometer and monochromator

    E-Print Network [OSTI]

    2010-01-01

    Carlile, Experimental Neutron Scattering ?Oxford Universitysmall angle neutron scattering, and neutron absorptionbirefringent to neutrons, and uses scattering length b F in

  19. COLOR AND CONTRAST PERCEPTION IN MONOCHROME MEDICAL IMAGING FLAT-PANEL

    E-Print Network [OSTI]

    Kanicki, Jerzy

    and Jerzy Kanicki Dept. of Electrical Engineering and Computer Science, University of Michigan, Ann Arbor, MI. ABSTRACT The interpretation of diagnostic grayscale images by human beings relies on luminance surpass the visual system capabilities, offering all the information recorded in the image raw data

  20. Calculating the mass spectrum of primordial black holes

    E-Print Network [OSTI]

    Sam Young; Christian T. Byrnes; Misao Sasaki

    2015-03-04

    We reinspect the calculation for the mass fraction of primordial black holes (PBHs) which are formed from primordial perturbations, finding that performing the calculation using the comoving curvature perturbation $\\mathcal{R}_{c}$ in the standard way vastly overestimates the number of PBHs, by many orders of magnitude. This is because PBHs form shortly after horizon entry, meaning modes significantly larger than the PBH are unobservable and should not affect whether a PBH forms or not - this important effect is not taken into account by smoothing the distribution in the standard fashion. We discuss alternative methods and argue that the density contrast, $\\Delta$, should be used instead as super-horizon modes are damped by a factor $k^{2}$. We make a comparison between using a Press-Schechter approach and peaks theory, finding that the two are in close agreement in the region of interest. We also investigate the effect of varying the spectral index, and the running of the spectral index, on the abundance of primordial black holes.

  1. SIMPLE TRANSIENT CALCULATIONS OF CELL FLAMMABLE GAS CONCENTRATIONS

    SciTech Connect (OSTI)

    , J; David Allison , D; John Mccord, J

    2009-05-06

    The Saltstone Facility at Savannah River Site (SRS) mixes low-level radiological liquid waste with grout for permanent disposal as cement in vault cells. The grout mixture is poured into each cell in approximately 17 batches (8 to 10 hours duration). The grout mixture contains ten flammable gases of concern that are released from the mixture into the cell. Prior to operations, simple parametric transient calculations were performed to develop batch parameters (including schedule of batch pours) to support operational efficiency while ensuring that a flammable gas mixture does not develop in the cell vapor space. The analysis demonstrated that a nonflammable vapor space environment can be achieved, with workable operational constraints, without crediting the ventilation flow as a safety system control. Isopar L was identified as the primary flammable gas of concern. The transient calculations balanced inflows of the flammable gases into the vapor space with credited outflows of diurnal breathing through vent holes and displacement from new grout pours and gases generated. Other important features of the analyses included identifying conditions that inhibited a well-mixed vapor space, the expected frequency and duration of such conditions, and the estimated level of stratification that could develop.

  2. Improved initial guess for minimum energy path calculations

    SciTech Connect (OSTI)

    Smidstrup, Søren; Pedersen, Andreas; Stokbro, Kurt

    2014-06-07

    A method is presented for generating a good initial guess of a transition path between given initial and final states of a system without evaluation of the energy. An objective function surface is constructed using an interpolation of pairwise distances at each discretization point along the path and the nudged elastic band method then used to find an optimal path on this image dependent pair potential (IDPP) surface. This provides an initial path for the more computationally intensive calculations of a minimum energy path on an energy surface obtained, for example, by ab initio or density functional theory. The optimal path on the IDPP surface is significantly closer to a minimum energy path than a linear interpolation of the Cartesian coordinates and, therefore, reduces the number of iterations needed to reach convergence and averts divergence in the electronic structure calculations when atoms are brought too close to each other in the initial path. The method is illustrated with three examples: (1) rotation of a methyl group in an ethane molecule, (2) an exchange of atoms in an island on a crystal surface, and (3) an exchange of two Si-atoms in amorphous silicon. In all three cases, the computational effort in finding the minimum energy path with DFT was reduced by a factor ranging from 50% to an order of magnitude by using an IDPP path as the initial path. The time required for parallel computations was reduced even more because of load imbalance when linear interpolation of Cartesian coordinates was used.

  3. Numeric spectral radiation hydrodynamic calculations of supernova shock breakouts

    SciTech Connect (OSTI)

    Sapir, Nir; Halbertal, Dorri [Department of Particle Physics and Astrophysics, Weizmann Institute of Science, Rehovot 76100 (Israel)

    2014-12-01

    We present here an efficient numerical scheme for solving the non-relativistic one-dimensional radiation-hydrodynamics equations including inelastic Compton scattering, which is not included in most codes and is crucial for solving problems such as shock breakout. The devised code is applied to the problems of a steady-state planar radiation mediated shock (RMS) and RMS breakout from a stellar envelope. The results are in agreement with those of a previous work on shock breakout, in which Compton equilibrium between matter and radiation was assumed and the 'effective photon' approximation was used to describe the radiation spectrum. In particular, we show that the luminosity and its temporal dependence, the peak temperature at breakout, and the universal shape of the spectral fluence derived in this earlier work are all accurate. Although there is a discrepancy between the spectral calculations and the effective photon approximation due to the inaccuracy of the effective photon approximation estimate of the effective photon production rate, which grows with lower densities and higher velocities, the difference in peak temperature reaches only 30% for the most discrepant cases of fast shocks in blue supergiants. The presented model is exemplified by calculations for supernova 1987A, showing the detailed evolution of the burst spectrum. The incompatibility of the stellar envelope shock breakout model results with observed properties of X-ray flashes (XRFs) and the discrepancy between the predicted and observed rates of XRFs remain unexplained.

  4. Adaptations in Electronic Structure Calculations in Heterogeneous Environments

    SciTech Connect (OSTI)

    Talamudupula, Sai

    2011-11-29

    Modern quantum chemistry deals with electronic structure calculations of unprecedented complexity and accuracy. They demand full power of high-performance computing and must be in tune with the given architecture for superior e#14;ciency. To make such applications resourceaware, it is desirable to enable their static and dynamic adaptations using some external software (middleware), which may monitor both system availability and application needs, rather than mix science with system-related calls inside the application. The present work investigates scienti#12;c application interlinking with middleware based on the example of the computational chemistry package GAMESS and middleware NICAN. The existing synchronous model is limited by the possible delays due to the middleware processing time under the sustainable runtime system conditions. Proposed asynchronous and hybrid models aim at overcoming this limitation. When linked with NICAN, the fragment molecular orbital (FMO) method is capable of adapting statically and dynamically its fragment scheduling policy based on the computing platform conditions. Signi#12;cant execution time and throughput gains have been obtained due to such static adaptations when the compute nodes have very di#11;erent core counts. Dynamic adaptations are based on the main memory availability at run time. NICAN prompts FMO to postpone scheduling certain fragments, if there is not enough memory for their immediate execution. Hence, FMO may be able to complete the calculations whereas without such adaptations it aborts.

  5. Efficient Execution of Electronic Structure Calculations on SMP Clusters

    SciTech Connect (OSTI)

    Nurzhan Ustemirov

    2006-05-01

    Applications augmented with adaptive capabilities are becoming common in parallel computing environments. For large-scale scientific applications, dynamic adjustments to a computationally-intensive part may lead to a large pay-off in facilitating efficient execution of the entire application while aiming at avoiding resource contention. Application-specific knowledge, often best revealed during the run-time, is required to initiate and time these adjustments. In particular, General Atomic and Molecular Electronic Structure System (GAMESS) is a program for ab initio quantum chemistry that places significant demands on the high-performance computing platforms. Certain electronic structure calculations are characterized by high consumption of a particular resource, such as CPU, main memory, or disk I/O. This may lead to resource contention among concurrent GAMESS jobs and other programs in the dynamically changing environment. Thus, it is desirable to improve GAMESS calculations by means of dynamic adaptations. In this thesis, we show how an application- or algorithm-specific knowledge may play a significant role in achieving this goal. The choice of implementation is facilitated by a module-driven middleware easily integrated with GAMESS that assesses resource consumption and invokes GAMESS adaptations to the system environment. We show that the throughput of GAMESS jobs may be improved greatly as a result of such adaptations.

  6. Recent developments in no-core shell-model calculations

    E-Print Network [OSTI]

    Petr Navratil; Sofia Quaglioni; Ionel Stetcu; Bruce R. Barrett

    2009-04-02

    We present an overview of recent results and developments of the no-core shell model (NCSM), an ab initio approach to the nuclear many-body problem for light nuclei. In this approach, we start from realistic two-nucleon or two- plus three-nucleon interactions. Many-body calculations are performed using a finite harmonic-oscillator (HO) basis. To facilitate convergence for realistic inter-nucleon interactions that generate strong short-range correlations, we derive effective interactions by unitary transformations that are tailored to the HO basis truncation. For soft realistic interactions this might not be necessary. If that is the case, the NCSM calculations are variational. In either case, the ab initio NCSM preserves translational invariance of the nuclear many-body problem. In this review, we, in particular, highlight results obtained with the chiral two- plus three-nucleon interactions. We discuss efforts to extend the applicability of the NCSM to heavier nuclei and larger model spaces using importance-truncation schemes and/or use of effective interactions with a core. We outline an extension of the ab initio NCSM to the description of nuclear reactions by the resonating group method technique. A future direction of the approach, the ab initio NCSM with continuum, which will provide a complete description of nuclei as open systems with coupling of bound and continuum states, is given in the concluding part of the review.

  7. Few-body calculations of $?$-nuclear quasibound states

    E-Print Network [OSTI]

    N. Barnea; E. Friedman; A. Gal

    2015-06-15

    We report on precise hyperspherical-basis calculations of $\\eta NN$ and $\\eta NNN$ quasibound states, using energy dependent $\\eta N$ interaction potentials derived from coupled-channel models of the $S_{11}$ $N^{\\ast}(1535)$ nucleon resonance. The $\\eta N$ attraction generated in these models is too weak to generate a two-body bound state. No $\\eta NN$ bound-state solution was found in our calculations in models where Re $a_{\\eta N}\\lesssim 1$ fm, with $a_{\\eta N}$ the $\\eta N$ scattering length, covering thereby the majority of $N^{\\ast}(1535)$ resonance models. A near-threshold $\\eta NNN$ bound-state solution, with $\\eta$ separation energy of less than 1 MeV and width of about 15 MeV, was obtained in the 2005 Green-Wycech model where Re $a_{\\eta N}\\approx 1$ fm. The role of handling self consistently the subthreshold $\\eta N$ interaction is carefully studied.

  8. Coupled-channels calculations of $^{16}$O+$^{16}$O fusion

    E-Print Network [OSTI]

    H. Esbensen

    2008-05-13

    Fusion data for $^{16}$O+$^{16}$O are analyzed by coupled-channels calculations. It is shown that the calculated cross sections are sensitive to the couplings to the $2^+$ and $3^-$ excitation channels even at low energies, where these channels are closed. The sensitivity to the ion-ion potential is investigated by applying a conventional Woods-Saxon potential and the M3Y+repulsion potential, consisting of the M3Y double-folding potential and a repulsive term that simulates the effect of the nuclear incompressibility. The best overall fit to the data is obtained with a M3Y+repulsion potential which produces a shallow potential in the entrance channel. The stepwise increase in measured fusion cross sections at high energies is also consistent with such a shallow potential. The steps are correlated with overcoming the barriers for the angular momenta $L$ = 12, 14, 16, and 18. To improve the fit to the low-energy data requires a shallower potential and this causes a even stronger hindrance of fusion at low energies. It is therefore difficult, based on the existing fusion data, to make an accurate extrapolation to energies that are of interest to astrophysics.

  9. Recent Developments in No-Core Shell-Model Calculations

    SciTech Connect (OSTI)

    Navratil, P; Quaglioni, S; Stetcu, I; Barrett, B R

    2009-03-20

    We present an overview of recent results and developments of the no-core shell model (NCSM), an ab initio approach to the nuclear many-body problem for light nuclei. In this aproach, we start from realistic two-nucleon or two- plus three-nucleon interactions. Many-body calculations are performed using a finite harmonic-oscillator (HO) basis. To facilitate convergence for realistic inter-nucleon interactions that generate strong short-range correlations, we derive effective interactions by unitary transformations that are tailored to the HO basis truncation. For soft realistic interactions this might not be necessary. If that is the case, the NCSM calculations are variational. In either case, the ab initio NCSM preserves translational invariance of the nuclear many-body problem. In this review, we, in particular, highlight results obtained with the chiral two- plus three-nucleon interactions. We discuss efforts to extend the applicability of the NCSM to heavier nuclei and larger model spaces using importance-truncation schemes and/or use of effective interactions with a core. We outline an extension of the ab initio NCSM to the description of nuclear reactions by the resonating group method technique. A future direction of the approach, the ab initio NCSM with continuum, which will provide a complete description of nuclei as open systems with coupling of bound and continuum states is given in the concluding part of the review.

  10. Calculation of a BWR partial ATWS using RAMONA-3B

    SciTech Connect (OSTI)

    Garber, D.I.; Diamond, D.J.; Cheng, H.S.

    1982-01-01

    The RAMONA-3B code has been used to simulate a boiling water reactor (BWR) transient initiated by the closure of the main steam line isolation valves in which all the control rods in one-half the core fail to scram after reactor trip. The modeling of the nuclear steam supply system included three-dimensional neutron kinetics and parallel hydraulic channels (including a bypass channel). The transient is characterized by an initial pressure spike and then by oscillations in the pressure due to the opening and closing of relief valves. These oscillations in turn affect all thermohydraulic properties in the vessel. The simulation was continued for 7 minutes of reactor time at which point boron began to accumulate in the core. The calculation demonstrates the importance of using three-dimensional neutron kinetics in conjunction with the modeling of the nuclear steam supply system for this type of transient. RAMONA-3B is unique in its ability to do this type of calculation.

  11. CLEAR (Calculates Logical Evacuation And Response): A Generic Transportation Network Model for the Calculation of Evacuation Time Estimates

    SciTech Connect (OSTI)

    Moeller, M. P.; Urbanik, II, T.; Desrosiers, A. E.

    1982-03-01

    This paper describes the methodology and application of the computer model CLEAR (Calculates Logical Evacuation And Response) which estimates the time required for a specific population density and distribution to evacuate an area using a specific transportation network. The CLEAR model simulates vehicle departure and movement on a transportation network according to the conditions and consequences of traffic flow. These include handling vehicles at intersecting road segments, calculating the velocity of travel on a road segment as a function of its vehicle density, and accounting for the delay of vehicles in traffic queues. The program also models the distribution of times required by individuals to prepare for an evacuation. In order to test its accuracy, the CLEAR model was used to estimate evacuatlon tlmes for the emergency planning zone surrounding the Beaver Valley Nuclear Power Plant. The Beaver Valley site was selected because evacuation time estimates had previously been prepared by the licensee, Duquesne Light, as well as by the Federal Emergency Management Agency and the Pennsylvania Emergency Management Agency. A lack of documentation prevented a detailed comparison of the estimates based on the CLEAR model and those obtained by Duquesne Light. However, the CLEAR model results compared favorably with the estimates prepared by the other two agencies.

  12. RELAP5 posttest calculation of IAEA-SPE-4

    SciTech Connect (OSTI)

    Petelin, S.; Mavko, B.; Parzer, I.; Prosek, A.

    1994-12-31

    The International Atomic Energy Agency`s Fourth Standard Problem Exercise (IAEA-SPE-4) was performed at the PMK-2 facility. The PMK-2 facility is designed to study processes following small- and medium-size breaks in the primary system and natural circulation in VVER-440 plants. The IAEA-SPE-4 experiment represents a cold-leg side small break, similar to the IAEA-SPE-2, with the exception of the high-pressure safety injection being unavailable, and the secondary side bleed and feed initiation. The break valve was located at the dead end of a vertical downcomer, which in fact simulates a break in the reactor vessel itself, and should be unlikely to happen in a real nuclear power plant (NPP). Three different RELAP5 code versions were used for the transient simulation in order to assess the calculations with test results.

  13. Analytical calculation of neutral transport and its effect on ions

    SciTech Connect (OSTI)

    Calvin, M.D.; Hazeltine, R.D.; Valanju, P.M.; Solano, E.R. (Texas Univ., Austin, TX (USA). Inst. for Fusion Studies Texas Univ., Austin, TX (USA). Fusion Research Center)

    1991-06-01

    We analytically calculate the neutral particle distribution and its effects on ion heat and momentum transport in three-dimensional plasmas with arbitrary temperature and density profiles. A general variational principle taking advantage of the simplicity of the charge-exchange (CX) operator is derived to solve self-consistently the neutral-plasma interaction problem. To facilitate an extremal solution, we use the short CX mean-free-path ({lambda}{sub x}) ordering. Further, a non-variational, analytical solution providing a full set of transport coefficient is derived by making the realistic assumption that the product of the CX cross section with relative velocity is constant. The effects of neutrals on plasma energy loss and rotation appear in simple, sensible forms. We find that neutral viscosity dominates ion viscosity everywhere, and in the edge region by a large factor. 13 refs.

  14. Variational perturbation theory and nonperturbative calculations in QCD

    SciTech Connect (OSTI)

    Solovtsova, O. P.

    2013-10-15

    A nonperturbative approach based on the variational perturbation theory in quantum chromodynamics is developed. The variational series is different from the conventional perturbative expansion and can be used to go beyond the weak-coupling regime. The approach suggested takes into account the summation of threshold singularities and the involvement of nonperturbative light quark masses. Phenomenological applications of this approach to describe physical quantities connected with the hadronic {tau}-decay data: the R{sub {tau}} ratio, the light-quark Adler function, and the smeared R{sub {Delta}} function are presented. The description of examined quantities includes an infrared region and, therefore, they cannot be directly calculated within the standard perturbation theory. It is shown that in spite of this fact the approach suggested gives a rather good result for these quantities down to the lowest energy scale.

  15. Hanford Apatite Treatability Test Report Errata: Apatite Mass Loading Calculation

    SciTech Connect (OSTI)

    Szecsody, James E.; Vermeul, Vincent R.; Williams, Mark D.; Truex, Michael J.

    2014-05-19

    The objective of this errata report is to document an error in the apatite loading (i.e., treatment capacity) estimate reported in previous apatite treatability test reports and provide additional calculation details for estimating apatite loading and barrier longevity. The apatite treatability test final report (PNNL-19572; Vermeul et al. 2010) documents the results of the first field-scale evaluation of the injectable apatite PRB technology. The apatite loading value in units of milligram-apatite per gram-sediment is incorrect in this and some other previous reports. The apatite loading in units of milligram phosphate per gram-sediment, however, is correct, and this is the unit used for comparison to field core sample measurements.

  16. Quantum Monte Carlo Calculations of $A\\leq6$ Nuclei

    E-Print Network [OSTI]

    B. S. Pudliner; V. R. Pandharipande; J. Carlson; R. B. Wiringa

    1995-02-13

    The energies of $^{3}H$, $^{3}He$, and $^{4}He$ ground states, the ${\\frac{3}{2}}^{-}$ and ${\\frac{1}{2}}^{-}$ scattering states of $^{5}He$, the ground states of $^{6}He$, $^{6}Li$, and $^{6}Be$ and the $3^{+}$ and $0^{+}$ excited states of $^{6}Li$ have been accurately calculated with the Green's function Monte Carlo method using realistic models of two- and three-nucleon interactions. The splitting of the $A=3$ isospin $T=\\frac{1}{2}$ and $A=6$ isospin $T=1$, $J^{\\pi} = 0^{+}$ multiplets is also studied. The observed energies and radii are generally well reproduced, however, some definite differences between theory and experiment can be identified.

  17. Calculation of a fluctuating entropic force by phase space sampling

    E-Print Network [OSTI]

    Waters, James T

    2015-01-01

    A polymer chain pinned in space exerts a fluctuating force on the pin point in thermal equilibrium. The average of such fluctuating force is well understood from statistical mechanics as an entropic force, but little is known about the underlying force distribution. Here, we introduce two phase space sampling methods that can produce the equilibrium distribution of instantaneous forces exerted by a terminally pinned polymer. In these methods, both the positions and momenta of mass points representing a freely jointed chain are perturbed in accordance with the spatial constraints and the Boltzmann distribution of total energy. The constraint force for each conformation and momentum is calculated using Lagrangian dynamics. Using terminally pinned chains in space and on a surface, we show that the force distribution is highly asymmetric with both tensile and compressive forces. Most importantly, the mean of the distribution, which is equal to the entropic force, is not the most probable force even for long chain...

  18. Calculation of TMD Evolution for Transverse Single Spin Asymmetry Measurements

    SciTech Connect (OSTI)

    Mert Aybat, Ted Rogers, Alexey Prokudin

    2012-06-01

    In this letter, we show that it is necessary to include the full treatment of QCD evolution of Transverse Momentum Dependent parton densities to explain discrepancies between HERMES data and recent COMPASS data on a proton target for the Sivers transverse single spin asymmetry in Semi-Inclusive Deep Inelastic Scattering (SIDIS). Calculations based on existing fits to TMDs in SIDIS, and including evolution within the Collins-Soper-Sterman with properly defined TMD PDFs are shown to provide a good explanation for the discrepancy. The non-perturbative input needed for the implementation of evolution is taken from earlier analyses of unpolarized Drell-Yan (DY) scattering at high energy. Its success in describing the Sivers function in SIDIS data at much lower energies is strong evidence in support of the unifying aspect of the QCD TMD-factorization formalism.

  19. Folding model calculations for 6He+12C Elastic Scattering

    E-Print Network [OSTI]

    Awad A. Ibraheem

    2015-11-02

    In the framework of the double folding model, we used the {\\alpha}+2n and di-triton configurations for the nuclear matter density of the 6He nucleus to generate the real part of the optical potential for the system 6He+12C. As an alternative, we also use the high energy approximation to generate the optical potential for the same system. The derived potentials are employed to analyze the elastic scattering differential cross section at energies of 38.3, 41.6 and 82.3 MeV/nucleon. For the imaginary part of the potential we adopt the squared Woods-Saxon form. The obtained results are compared with the corresponding measured data as well as with available results in literature. The calculated total reaction cross sections are investigated and compared with the optical limit Glauber model description.

  20. Folding model calculations for 6He+12C Elastic Scattering

    E-Print Network [OSTI]

    Ibraheem, Awad A

    2015-01-01

    In the framework of the double folding model, we used the {\\alpha}+2n and di-triton configurations for the nuclear matter density of the 6He nucleus to generate the real part of the optical potential for the system 6He+12C. As an alternative, we also use the high energy approximation to generate the optical potential for the same system. The derived potentials are employed to analyze the elastic scattering differential cross section at energies of 38.3, 41.6 and 82.3 MeV/nucleon. For the imaginary part of the potential we adopt the squared Woods-Saxon form. The obtained results are compared with the corresponding measured data as well as with available results in literature. The calculated total reaction cross sections are investigated and compared with the optical limit Glauber model description.

  1. Glueball matrix elements: a lattice calculation and applications

    E-Print Network [OSTI]

    Harvey B. Meyer

    2008-08-22

    We compute the matrix elements of the energy-momentum tensor between glueball states and the vacuum in SU(3) lattice gauge theory and extrapolate them to the continuum. These matrix elements may play an important phenomenological role in identifying glue-rich mesons. Based on a relation derived long ago by the ITEP group for J/psi radiative decays, the scalar matrix element leads to a branching ratio for the glueball that is at least three times larger than the experimentally observed branching ratio for the f_0 mesons above 1GeV. This suggests that the glueball component must be diluted quite strongly among the known scalar mesons. Finally we review the current best continuum determination of the scalar and tensor glueball masses, the deconfining temperature, the string tension and the Lambda parameter, all in units of the Sommer reference scale, using calculations based on the Wilson action.

  2. Criticality calculations with MCNP{trademark}: A primer

    SciTech Connect (OSTI)

    Harmon, C.D. II; Busch, R.D.; Briesmeister, J.F.; Forster, R.A. [New Mexico Univ., Albuquerque, NM (United States)

    1994-06-06

    With the closure of many experimental facilities, the nuclear criticality safety analyst increasingly is required to rely on computer calculations to identify safe limits for the handling and storage of fissile materials. However, in many cases, the analyst has little experience with the specific codes available at his/her facility. This primer will help you, the analyst, understand and use the MCNP Monte Carlo code for nuclear criticality safety analyses. It assumes that you have a college education in a technical field. There is no assumption of familiarity with Monte Carlo codes in general or with MCNP in particular. Appendix A gives an introduction to Monte Carlo techniques. The primer is designed to teach by example, with each example illustrating two or three features of MCNP that are useful in criticality analyses. Beginning with a Quickstart chapter, the primer gives an overview of the basic requirements for MCNP input and allows you to run a simple criticality problem with MCNP. This chapter is not designed to explain either the input or the MCNP options in detail; but rather it introduces basic concepts that are further explained in following chapters. Each chapter begins with a list of basic objectives that identify the goal of the chapter, and a list of the individual MCNP features that are covered in detail in the unique chapter example problems. It is expected that on completion of the primer you will be comfortable using MCNP in criticality calculations and will be capable of handling 80 to 90 percent of the situations that normally arise in a facility. The primer provides a set of basic input files that you can selectively modify to fit the particular problem at hand.

  3. Density Functional Theory Calculations of Mass Transport in UO2

    SciTech Connect (OSTI)

    Andersson, Anders D.; Dorado, Boris; Uberuaga, Blas P.; Stanek, Christopher R.

    2012-06-26

    In this talk we present results of density functional theory (DFT) calculations of U, O and fission gas diffusion in UO{sub 2}. These processes all impact nuclear fuel performance. For example, the formation and retention of fission gas bubbles induce fuel swelling, which leads to mechanical interaction with the clad thereby increasing the probability for clad breach. Alternatively, fission gas can be released from the fuel to the plenum, which increases the pressure on the clad walls and decreases the gap thermal conductivity. The evolution of fuel microstructure features is strongly coupled to diffusion of U vacancies. Since both U and fission gas transport rates vary strongly with the O stoichiometry, it is also important to understand O diffusion. In order to better understand bulk Xe behavior in UO{sub 2{+-}x} we first calculate the relevant activation energies using DFT techniques. By analyzing a combination of Xe solution thermodynamics, migration barriers and the interaction of dissolved Xe atoms with U, we demonstrate that Xe diffusion predominantly occurs via a vacancy-mediated mechanism. Since Xe transport is closely related to diffusion of U vacancies, we have also studied the activation energy for this process. In order to explain the low value of 2.4 eV found for U migration from independent damage experiments (not thermal equilibrium) the presence of vacancy clusters must be included in the analysis. Next we investigate species transport on the (111) UO{sub 2} surface, which is motivated by the formation of small voids partially filled with fission gas atoms (bubbles) in UO{sub 2} under irradiation. Surface diffusion could be the rate-limiting step for diffusion of such bubbles, which is an alternative mechanism for mass transport in these materials. As expected, the activation energy for surface diffusion is significantly lower than for bulk transport. These results are further discussed in terms of engineering-scale fission gas release models. Finally, oxidation of UO{sub 2} and the importance of cluster formation for understanding thermodynamic and kinetic properties of UO{sub 2+x} are investigated.

  4. R-process nucleosynthesis calculations with complete nuclear physics input

    E-Print Network [OSTI]

    I. Petermann; A. Arcones; A. Keli?; K. Langanke; G. Martínez-Pinedo; K. -H. Schmidt; W. R. Hix; I. Panov; T. Rauscher; F. -K. Thielemann; N. Zinner

    2008-12-04

    The r-process constitutes one of the major challenges in nuclear astrophysics. Its astrophysical site has not yet been identified but there is observational evidence suggesting that at least two possible sites should contribute to the solar system abundance of r-process elements and that the r-process responsible for the production of elements heavier than Z=56 operates quite robustly producing always the same relative abundances. From the nuclear-physics point of view the r-process requires the knowledge of a large number of reaction rates involving exotic nuclei. These include neutron capture rates, beta-decays and fission rates, the latter for the heavier nuclei produced in the r-process. We have developed for the first time a complete database of reaction rates that in addition to neutron-capture rates and beta-decay half-lives includes all possible reactions that can induce fission (neutron-capture, beta-decay and spontaneous fission) and the corresponding fission yields. In addition, we have implemented these reaction rates in a fully implicit reaction network. We have performed r-process calculations for the neutrino-driven wind scenario to explore whether or not fission can contribute to provide a robust r-process pattern.

  5. Calculation of Helium nuclei in quenched lattice QCD

    E-Print Network [OSTI]

    T. Yamazaki

    2010-12-02

    We present results for the binding energies for ^4He and ^3He nuclei calculated in quenched lattice QCD at the lattice spacing of a =0.128 fm with a heavy quark mass corresponding to m_pi = 0.8 GeV. Enormous computational cost for the nucleus correlation functions is reduced by avoiding redundancy of equivalent contractions stemming from permutation symmetry of protons or neutrons in the nucleus and various other symmetries. To distinguish a bound state from an attractive scattering state, we investigate the volume dependence of the energy difference between the ground state energy of the nucleus channel and the free multi-nucleon states by changing the spatial extent of the lattice from 3.1 fm to 12.3 fm. A finite energy difference left in the infinite spatial volume limit leads to the conclusion that the measured ground states are bounded. It is also encouraging that the measured binding energies and the experimental ones show the same order of magnitude.

  6. Solid-state calculation of crystalline color superconductivity

    E-Print Network [OSTI]

    Gaoqing Cao; Lianyi He; Pengfei Zhuang

    2015-06-15

    It is generally believed that the inhomogeneous Larkin-Ovchinnikov-Fulde-Ferrell (LOFF) phase appears in a color superconductor when the pairing between different quark flavors is under the circumstances of mismatched Fermi surfaces. However, the real crystal structure of the LOFF phase is still unclear because an exact treatment of 3D crystal structures is rather difficult. In this work we present a solid-state-like calculation of the ground-state energy of the body-centered cubic (BCC) structure for two-flavor pairing by diagonalizing the Hamiltonian matrix in the Bloch space without assuming a small amplitude of the order parameter. We develop a computational scheme to overcome the difficulties in diagonalizing huge matrices. Our results show that the BCC structure is energetically more favorable than the 1D modulation in a narrow window around the conventional LOFF-normal phase transition point, which indicates the significance of the higher-order terms in the Ginzburg-Landau approach.

  7. A new endwall model for axial compressor throughflow calculations

    SciTech Connect (OSTI)

    Dunham, J.

    1995-10-01

    It is well recognized that the endwall regions of a compressor--in which the annulus wall flow interacts with the mainstream flow--have a major influence on its efficiency and surge margin. Despite many attempts over the years to predict the very complex flow patterns in the endwall regions, current compressor design methods still rely largely on empirical estimates of the aerodynamic losses and flow angle deviations in these regions. This paper describes a new phenomenological model of the key endwall flow phenomena treated in a circumferentially averaged way. It starts from Hirsch and de Ruyck`s annulus wall boundary layer approach, but makes some important changes. The secondary vorticities arising from passage secondary flows and from tip clearance flows are calculated. Then the radial interchanges of momentum, energy, and entropy arising from both diffusion and convection are estimated. The model is incorporated into a streamline curvature program. The empirical blade force defect terms in the boundary layers are selected from cascade data. The effectiveness of the method is illustrated by comparing the predictions with experimental results on both low-speed and high-speed multistage compressors. It is found that the radial variation of flow parameters is quite well predicted, and so is the overall performance, except when significant endwall stall occurs.

  8. Ab initio calculations of reactions with light nuclei

    E-Print Network [OSTI]

    S. Quaglioni; G. Hupin; A. Calci; P. Navratil; R. Roth

    2015-09-30

    An {\\em ab initio} (i.e., from first principles) theoretical framework capable of providing a unified description of the structure and low-energy reaction properties of light nuclei is desirable to further our understanding of the fundamental interactions among nucleons, and provide accurate predictions of crucial reaction rates for nuclear astrophysics, fusion-energy research, and other applications. In this contribution we review {\\em ab initio} calculations for nucleon and deuterium scattering on light nuclei starting from chiral two- and three-body Hamiltonians, obtained within the framework of the {\\em ab initio} no-core shell model with continuum. This is a unified approach to nuclear bound and scattering states, in which square-integrable energy eigenstates of the $A$-nucleon system are coupled to $(A-a)+a$ target-plus-projectile wave functions in the spirit of the resonating group method to obtain an efficient description of the many-body nuclear dynamics both at short and medium distances and at long ranges.

  9. High precision electrostatic potential calculations for cylindrically symmetric lenses

    SciTech Connect (OSTI)

    Edwards, David Jr. [238 Marylyn Lane, Newark, Vermont 05871 (United States)

    2007-02-15

    A method is developed for a potential calculation within cylindrically symmetric electrostatic lenses using mesh relaxation techniques, and it is capable of considerably higher accuracies than currently available. The method involves (i) creating very high order algorithms (orders of 6, 8, and 10) for determining the potentials at points in the net using surrounding point values, (ii) eliminating the effect of the large errors caused by singular points, and (iii) reducing gradients in the high gradient regions of the geometry, thereby allowing the algorithms used in these regions to achieve greater precisions--(ii) and (iii) achieved by the use of telescopic multiregions. In addition, an algorithm for points one unit from a metal surface is developed, allowing general mesh point algorithms to be used in these situations, thereby taking advantage of the enhanced precision of the latter. A maximum error function dependent on a sixth order gradient of the potential is defined. With this the single point algorithmic errors are able to be viewed over the entire net. Finally, it is demonstrated that by utilizing the above concepts and procedures, the potential of a point in a reasonably high gradient region of a test geometry can realize a precision of less than 10{sup -10}.

  10. Ab initio calculations of reactions with light nuclei

    E-Print Network [OSTI]

    Quaglioni, S; Calci, A; Navratil, P; Roth, R

    2015-01-01

    An {\\em ab initio} (i.e., from first principles) theoretical framework capable of providing a unified description of the structure and low-energy reaction properties of light nuclei is desirable to further our understanding of the fundamental interactions among nucleons, and provide accurate predictions of crucial reaction rates for nuclear astrophysics, fusion-energy research, and other applications. In this contribution we review {\\em ab initio} calculations for nucleon and deuterium scattering on light nuclei starting from chiral two- and three-body Hamiltonians, obtained within the framework of the {\\em ab initio} no-core shell model with continuum. This is a unified approach to nuclear bound and scattering states, in which square-integrable energy eigenstates of the $A$-nucleon system are coupled to $(A-a)+a$ target-plus-projectile wave functions in the spirit of the resonating group method to obtain an efficient description of the many-body nuclear dynamics both at short and medium distances and at long...

  11. Verification Of Energy Balance In The Ansys V5.4 Thermal Calculations

    SciTech Connect (OSTI)

    H. Marr; M.J. Anderson

    2001-02-08

    The objective of this calculation is to verify the energy balance of the thermal calculations analyzed by ANSYS Version (V) 5.4 solver (see Section 4). The scope of this calculation is limited to calculating the energy balance of a two-dimensional repository thermal representation using the temperatures obtained from ANSYS V5.4. The procedure, AP-3.124, Calculations (Ref. 3), and the Technical Work Plan for: Waste Package Design Description for LA (Ref. 2) are used to develop this calculation. The associated activity is the development of engineering evaluations to support the Licensing Application design activities.

  12. SCWR Once-Through Calculations for Transmutation and Cross Sections

    SciTech Connect (OSTI)

    ganda, francesco

    2012-07-01

    It is the purpose of this report to document the calculation of (1) the isotopic evolution and of (2) the 1-group cross sections as a function of burnup of the reference Super Critical Water Reactor (SCWR), in a format suitable for the Fuel Cycle Option Campaign Transmutation Data Library. The reference SCWR design was chosen to be that described in [McDonald, 2005]. Super Critical Water Reactors (SCWR) are intended to operate with super-critical water (i.e. H2O at a pressure above 22 MPa and a temperature above 373oC) as a cooling – and possibly also moderating – fluid. The main mission of the SCWR is to generate lower cost electricity, as compared to current standard Light Water Reactors (LWR). Because of the high operating pressure and temperature, SCWR feature a substantially higher thermal conversion efficiency than standard LWR – i.e. about 45% versus 33%, mostly due to an increase in the exit water temperature from ~300oC to ~500oC – potentially resulting in a lower cost of generated electricity. The coolant remains single phase throughout the reactor and the energy conversion system, thus eliminating the need for pressurizers, steam generators, steam separators and dryers, further potentially reducing the reactor construction capital cost. The SCWR concept presented here is based on existing LWR technology and on a large number of existing fossil-fired supercritical boilers. However, it was concluded in [McDonald, 2005], that: “Based on the results of this study, it appears that the reference SCWR design is not feasible.” This conclusion appears based on the strong sensitivity of the design to small deviations in nominal conditions leading to small effects having a potentially large impact on the peak cladding temperature of some fuel rods. “This was considered a major feasibility issue for the SCWR” [McDonald, 2005]. After a description of the reference SCWR design, the Keno V 3-D single assembly model used for this analysis, as well as the calculated results, are presented. Additionally, the follwing information, presented in the appendixes, is intended to provide enough guidance that a researcher repeating the same task in the future should be able to obtain a vector of nuclei and cross sections ready for insertion into the transmutation library without any need for further instructions: (1) Complete TRITON/KENO-V input used for the analysis; (2) Inputs and detailed description of the usage of the OPUS utility, used to postproces and to extract the nuclei concentrations for the transmutation library; (3) Inputs and detailed description of the usage of the XSECLIST utility, used to postproces and to extract the 1-group cross sections for the transmutation library; (4) Details of an ad-hoc utility program developed to sort the nuclei and cross sections for the transmutation library.

  13. A Framework for Lattice QCD Calculations on GPUs

    E-Print Network [OSTI]

    F. T. Winter; M. A. Clark; R. G. Edwards; B. Joó

    2014-08-25

    Computing platforms equipped with accelerators like GPUs have proven to provide great computational power. However, exploiting such platforms for existing scientific applications is not a trivial task. Current GPU programming frameworks such as CUDA C/C++ require low-level programming from the developer in order to achieve high performance code. As a result porting of applications to GPUs is typically limited to time-dominant algorithms and routines, leaving the remainder not accelerated which can open a serious Amdahl's law issue. The lattice QCD application Chroma allows to explore a different porting strategy. The layered structure of the software architecture logically separates the data-parallel from the application layer. The QCD Data-Parallel software layer provides data types and expressions with stencil-like operations suitable for lattice field theory and Chroma implements algorithms in terms of this high-level interface. Thus by porting the low-level layer one can effectively move the whole application in one swing to a different platform. The QDP-JIT/PTX library, the reimplementation of the low-level layer, provides a framework for lattice QCD calculations for the CUDA architecture. The complete software interface is supported and thus applications can be run unaltered on GPU-based parallel computers. This reimplementation was possible due to the availability of a JIT compiler (part of the NVIDIA Linux kernel driver) which translates an assembly-like language (PTX) to GPU code. The expression template technique is used to build PTX code generators and a software cache manages the GPU memory. This reimplementation allows us to deploy an efficient implementation of the full gauge-generation program with dynamical fermions on large-scale GPU-based machines such as Titan and Blue Waters which accelerates the algorithm by more than an order of magnitude.

  14. Simulated combined abnormal environment fire calculations for aviation impacts.

    SciTech Connect (OSTI)

    Brown, Alexander L.

    2010-08-01

    Aircraft impacts at flight speeds are relevant environments for aircraft safety studies. This type of environment pertains to normal environments such as wildlife impacts and rough landings, but also the abnormal environment that has more recently been evidenced in cases such as the Pentagon and World Trade Center events of September 11, 2001, and the FBI building impact in Austin. For more severe impacts, the environment is combined because it involves not just the structural mechanics, but also the release of the fuel and the subsequent fire. Impacts normally last on the order of milliseconds to seconds, whereas the fire dynamics may last for minutes to hours, or longer. This presents a serious challenge for physical models that employ discrete time stepping to model the dynamics with accuracy. Another challenge is that the capabilities to model the fire and structural impact are seldom found in a common simulation tool. Sandia National Labs maintains two codes under a common architecture that have been used to model the dynamics of aircraft impact and fire scenarios. Only recently have these codes been coupled directly to provide a fire prediction that is better informed on the basis of a detailed structural calculation. To enable this technology, several facilitating models are necessary, as is a methodology for determining and executing the transfer of information from the structural code to the fire code. A methodology has been developed and implemented. Previous test programs at the Sandia National Labs sled track provide unique data for the dynamic response of an aluminum tank of liquid water impacting a barricade at flight speeds. These data are used to validate the modeling effort, and suggest reasonable accuracy for the dispersion of a non-combustible fluid in an impact environment. The capability is also demonstrated with a notional impact of a fuel-filled container at flight speed. Both of these scenarios are used to evaluate numeric approximations, and help provide an understanding of the quantitative accuracy of the modeling methods.

  15. Nuclear criticality safety calculational analysis for small-diameter containers

    SciTech Connect (OSTI)

    LeTellier, M.S.; Smallwood, D.J.; Henkel, J.A. [and others

    1995-11-01

    This report documents calculations performed to establish a technical basis for the nuclear criticality safety of favorable geometry containers, sometimes referred to as 5-inch containers, in use at the Portsmouth Gaseous Diffusion Plant. A list of containers currently used in the plant is shown in Table 1.0-1. These containers are currently used throughout the plant with no mass limits. The use of containers with geometries or material types other than those addressed in this evaluation must be bounded by this analysis or have an additional analysis performed. The following five basic container geometries were modeled and bound all container geometries in Table 1.0-1: (1) 4.32-inch-diameter by 50-inch-high polyethylene bottle; (2) 5.0-inch-diameter by 24-inch-high polyethylene bottle; (3) 5.25-inch-diameter by 24-inch-high steel can ({open_quotes}F-can{close_quotes}); (4) 5.25-inch-diameter by 15-inch-high steel can ({open_quotes}Z-can{close_quotes}); and (5) 5.0-inch-diameter by 9-inch-high polybottle ({open_quotes}CO-4{close_quotes}). Each container type is evaluated using five basic reflection and interaction models that include single containers and multiple containers in normal and in credible abnormal conditions. The uranium materials evaluated are UO{sub 2}F{sub 2}+H{sub 2}O and UF{sub 4}+oil materials at 100% and 10% enrichments and U{sub 3}O{sub 8}, and H{sub 2}O at 100% enrichment. The design basis safe criticality limit for the Portsmouth facility is k{sub eff} + 2{sigma} < 0.95. The KENO study results may be used as the basis for evaluating general use of these containers in the plant.

  16. Holographic Calculation for Large Interval Rényi Entropy at High Temperature

    E-Print Network [OSTI]

    Bin Chen; Jie-qiang Wu

    2015-06-10

    In this paper, we study the holographic R\\'enyi entropy of a large interval on a circle at high temperature for the two-dimensional CFT dual to pure AdS$_3$ gravity. In the field theory, the R\\'enyi entropy is encoded in the CFT partition function on $n$-sheeted torus connected with each other by a large branch cut. As proposed in 1412.0763, the effective way to read the entropy in the large interval limit is to insert a complete set of state bases of the twist sector at the branch cut. Then the calculation transforms into an expansion of four-point functions in the twist sector with respect to $e^{-\\frac{2\\pi TR}{n}}$. By using the operator product expansion of the twist operators at the branch points, we read the first few terms of the R\\'enyi entropy, including the leading and next-leading contributions in the large central charge limit. Moreover, we show that the leading contribution is actually captured by the twist vacuum module. In this case by the Ward identity the four-point functions can be derived from the correlation function of four twist operators, which is related to double interval entanglement entropy. Holographically, we apply the recipe in 1303.7221 and 1306.4682 to compute the classical R\\'enyi entropy and its 1-loop quantum correction, after imposing a new set of monodromy conditions. The holographic classical result matches exactly with the leading contribution in the field theory up to $e^{-4\\pi TR}$ and $l^6$, while the holographical 1-loop contribution is in exact agreement with next-leading results in field theory up to $e^{-\\frac{6\\pi TR}{n}}$ and $l^4$ as well.

  17. A Framework for Lattice QCD Calculations on GPUs

    SciTech Connect (OSTI)

    Winter, Frank; Clark, M.A.; Edwards, Robert G.; Joo, Balint

    2014-08-01

    Computing platforms equipped with accelerators like GPUs have proven to provide great computational power. However, exploiting such platforms for existing scientific applications is not a trivial task. Current GPU programming frameworks such as CUDA C/C++ require low-level programming from the developer in order to achieve high performance code. As a result porting of applications to GPUs is typically limited to time-dominant algorithms and routines, leaving the remainder not accelerated which can open a serious Amdahl's law issue. The lattice QCD application Chroma allows to explore a different porting strategy. The layered structure of the software architecture logically separates the data-parallel from the application layer. The QCD Data-Parallel software layer provides data types and expressions with stencil-like operations suitable for lattice field theory and Chroma implements algorithms in terms of this high-level interface. Thus by porting the low-level layer one can effectively move the whole application in one swing to a different platform. The QDP-JIT/PTX library, the reimplementation of the low-level layer, provides a framework for lattice QCD calculations for the CUDA architecture. The complete software interface is supported and thus applications can be run unaltered on GPU-based parallel computers. This reimplementation was possible due to the availability of a JIT compiler (part of the NVIDIA Linux kernel driver) which translates an assembly-like language (PTX) to GPU code. The expression template technique is used to build PTX code generators and a software cache manages the GPU memory. This reimplementation allows us to deploy an efficient implementation of the full gauge-generation program with dynamical fermions on large-scale GPU-based machines such as Titan and Blue Waters which accelerates the algorithm by more than an order of magnitude.

  18. On non-acceptibility of variational based calculation in $PT$ symmetrized complex Harmonic oscillators: Direct study

    E-Print Network [OSTI]

    Biswanath Rath

    2015-06-09

    We notice through a direct calculation that any variational based calculation on $PT$ symmetrized complex Harmonic Oscillator can lead to breakdown of $PT$ symmetry condition on real spectra. Two different types of oscillators have been tested yielding an uniform conclusion.

  19. First Born calculations of the single and double ionization of H- by bare-ion projectiles 

    E-Print Network [OSTI]

    Saunders, Anna Windsor

    1996-01-01

    Finite basis diagonalizations were used to calculate the He and H-ground state energies and the He and H-ground state single and double ionization cross sections were calculated using the first Bom approximation at several ...

  20. CALCULATIONS FOR A MERCURY JET TARGET IN A SOLENOID MAGNET CAPTURE SYSTEM

    E-Print Network [OSTI]

    McDonald, Kirk

    may cause cavitations in the mercury jet. The purpose of this study is to calculate the lowest order and from the calculated fields we provide numerical estimates of the magneto-hydrodynamic effects. Section

  1. New Calculator Helps You Buy the Energy-Saving Vehicle of Your...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Calculator Helps You Buy the Energy-Saving Vehicle of Your Dreams New Calculator Helps You Buy the Energy-Saving Vehicle of Your Dreams November 15, 2011 - 5:25am Addthis Eric...

  2. Ab Initio Many-Body Calculations Of Light-Ion Reactions | SciTech...

    Office of Scientific and Technical Information (OSTI)

    Conference: Ab Initio Many-Body Calculations Of Light-Ion Reactions Citation Details In-Document Search Title: Ab Initio Many-Body Calculations Of Light-Ion Reactions You are...

  3. Comment on 'Dirac R-matrix method for the calculation of x-ray...

    Office of Scientific and Technical Information (OSTI)

    Comment on 'Dirac R-matrix method for the calculation of x-ray line polarization' Citation Details In-Document Search Title: Comment on 'Dirac R-matrix method for the calculation...

  4. Embodied Energy Calculation: Method and Guidelines for a Building and its Constituent Materials 

    E-Print Network [OSTI]

    Dixit, Manish Kumar

    2013-10-23

    an embodied energy definition, a complete system boundary model, and a set of data collection, embodied energy calculation, and result reporting guidelines. The main goal of proposing the guidelines was to streamline the process of embodied energy calculation...

  5. Thermochemical Properties of Polycyclic Aromatic Hydrocarbons (PAH) from G3MP2B3 Calculations

    E-Print Network [OSTI]

    Pitsch, Heinz

    Thermochemical Properties of Polycyclic Aromatic Hydrocarbons (PAH) from G3MP2B3 Calculations-pVDZ). Enthalpies of formation are calculated using the mixed G3MP2//B3 method. Finally, a group correction

  6. Project W-320, 241-C-106 sluicing: Civil/structural calculations. Volume 1

    SciTech Connect (OSTI)

    Bailey, J.W.

    1998-07-28

    This supporting document has been prepared to make the FDNW civil/structural calculations for Project W-320 readily retrievable.

  7. Project W-320, 241-C-106 sluicing: Piping calculations. Volume 3

    SciTech Connect (OSTI)

    Bailey, J.W.

    1998-07-25

    This supporting document has been prepared to make the FDNW calculations for Project W-320 readily retrievable.

  8. Calculating Wind Integration Costs: Separating Wind Energy Value from Integration Cost Impacts

    SciTech Connect (OSTI)

    Milligan, M.; Kirby, B.

    2009-07-01

    Accurately calculating integration costs is important so that wind generation can be fairly compared with alternative generation technologies.

  9. Ab Initio Calculation of Nuclear Magnetic Resonance Chemical Shift Anisotropy Tensors 1. Influence of Basis Set on the Calculation of 31P Chemical Shifts

    SciTech Connect (OSTI)

    Alam, T.M.

    1998-09-01

    The influence of changes in the contracted Gaussian basis set used for ab initio calculations of nuclear magnetic resonance (NMR) phosphorous chemical shift anisotropy (CSA) tensors was investigated. The isotropic chemical shitl and chemical shift anisotropy were found to converge with increasing complexity of the basis set at the Hartree-Fock @IF) level. The addition of d polarization function on the phosphorous nucIei was found to have a major impact of the calculated chemical shi~ but diminished with increasing number of polarization fimctions. At least 2 d polarization fimctions are required for accurate calculations of the isotropic phosphorous chemical shift. The introduction of density fictional theory (DFT) techniques through tie use of hybrid B3LYP methods for the calculation of the phosphorous chemical shift tensor resulted in a poorer estimation of the NMR values, even though DFT techniques result in improved energy and force constant calculations. The convergence of the W parametem with increasing basis set complexity was also observed for the DFT calculations, but produced results with consistent large deviations from experiment. The use of a HF 6-31 l++G(242p) basis set represents a good compromise between accuracy of the simulation and the complexity of the calculation for future ab initio calculations of 31P NMR parameters in larger complexes.

  10. Atomistic calculations of the electronic, thermal, and thermoelectric properties of ultra-thin Si layers

    E-Print Network [OSTI]

    -force-field method (MVFF) for the calculation of the thermal conductivity of the thin layers. We calculate the room1 Atomistic calculations of the electronic, thermal, and thermoelectric properties of ultra-thin Si of a drastic reduction in their thermal conductivity, l, and possibilities of enhanced power factors

  11. A direct ab inifio dynamics approach for calculating thermal rate constants using variational transition state theory

    E-Print Network [OSTI]

    Truong, Thanh N.

    of a focusing technique to minimize the number of electronic structure calculations, while still preservingA direct ab inifio dynamics approach for calculating thermal rate constants using variational dynamics, " for calculations of thermal rate constants and related properties from first principles

  12. Faraday Discuss., 1997, 106, 205217 First principles calculations on crystalline and liquid iron at

    E-Print Network [OSTI]

    Vocadlo, Lidunka

    Hauptstrasse 8-10/136, A-1040 V ienna, Austria Ab initio electronic structure calculations, based upon density on liquid iron and we present the Ðrst ab initio quantum molecular dynamics calculations on the structure and transport properties of liquid iron under core conditions. Our calculations show that the structure

  13. A quantum Monte Carlo calculation of the ground state energy of the hydrogen molecule

    E-Print Network [OSTI]

    Anderson, James B.

    A quantum Monte Carlo calculation of the ground state energy of the hydrogen molecule Carol A report here calculations of the ground state energy for the relatively simple system of the hydrogen-1264 (Received 20 August 1990; accepted 6 November 1990) We have calculated the ground state energy

  14. Improved quantum Monte Carlo calculation of the ground-state energy of the hydrogen molecule

    E-Print Network [OSTI]

    Anderson, James B.

    Improved quantum Monte Carlo calculation of the ground-state energy of the hydrogen molecule Bin Carlo calculation of the nonrelativistic ground-state energy of the hydrogen molecule, without the use calculations of the energy of the hydrogen molecule and increasingly accurate experimental measurements

  15. www.usask.ca Financial Need Calculator: Part of the 2015-2016

    E-Print Network [OSTI]

    Saskatchewan, University of

    www.usask.ca Financial Need Calculator: Part of the 2015-2016 Competitive Entrance Awards Need Calculator · Apply for Admission by February 15, 2015 · Check your email for your PAWS log-in ID/or academic achievement and other criteria. Students must also submit the Financial Need Calculator section

  16. Enthalpies of formation of magnesium compounds from first-principles calculations

    E-Print Network [OSTI]

    Chen, Long-Qing

    Enthalpies of formation of magnesium compounds from first-principles calculations Hui Zhang, miscellaneous B. Thermodynamic and thermochemical properties E. Ab initio calculations a b s t r a c). The calculated lattice parameters and enthalpies of formation of binary compounds in these systems are compared

  17. New Soft-Core Potential Function for Molecular Dynamics Based Alchemical Free Energy Calculations

    E-Print Network [OSTI]

    de Groot, Bert

    New Soft-Core Potential Function for Molecular Dynamics Based Alchemical Free Energy Calculations accurate free energy calculations based on molecular dynamics simulations. A thermodynamic integration scheme is often used to calculate changes in the free energy of a system by integrating the change

  18. Calculating the Free Energy of Association of Transmembrane Helices Jinming Zhang and Themis Lazaridis

    E-Print Network [OSTI]

    Lazaridis, Themis

    Calculating the Free Energy of Association of Transmembrane Helices Jinming Zhang and Themis. Theoretical calculation of association free energy of TM helices would be useful for predicting the propensity and in bilayers. In this article, the theoretical foundation for calculating the standard association free energy

  19. Environment-based pin-power reconstruction method for homogeneous core calculations

    SciTech Connect (OSTI)

    Leroyer, H.; Brosselard, C.; Girardi, E.

    2012-07-01

    Core calculation schemes are usually based on a classical two-step approach associated with assembly and core calculations. During the first step, infinite lattice assemblies calculations relying on a fundamental mode approach are used to generate cross-sections libraries for PWRs core calculations. This fundamental mode hypothesis may be questioned when dealing with loading patterns involving several types of assemblies (UOX, MOX), burnable poisons, control rods and burn-up gradients. This paper proposes a calculation method able to take into account the heterogeneous environment of the assemblies when using homogeneous core calculations and an appropriate pin-power reconstruction. This methodology is applied to MOX assemblies, computed within an environment of UOX assemblies. The new environment-based pin-power reconstruction is then used on various clusters of 3x3 assemblies showing burn-up gradients and UOX/MOX interfaces, and compared to reference calculations performed with APOLLO-2. The results show that UOX/MOX interfaces are much better calculated with the environment-based calculation scheme when compared to the usual pin-power reconstruction method. The power peak is always better located and calculated with the environment-based pin-power reconstruction method on every cluster configuration studied. This study shows that taking into account the environment in transport calculations can significantly improve the pin-power reconstruction so far as it is consistent with the core loading pattern. (authors)

  20. Verification of EPA's ''Preliminary Remediation Goals for radionuclides'' (PRG) electronic calculator

    SciTech Connect (OSTI)

    Jannik, Tim; Stagich, Brooke

    2015-08-28

    The U.S. Environmental Protection Agency (EPA) requested an external, independent verification study of their updated “Preliminary Remediation Goals for Radionuclides” (PRG) electronic calculator. The calculator provides PRGs for radionuclides that are used as a screening tool at Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA) and Resource Conservation and Recovery Act (RCRA) sites. These risk-based PRGs establish concentration limits under specific exposure scenarios. The purpose of this verification study is to determine that the calculator has no inherit numerical problems with obtaining solutions as well as to ensure that the equations are programmed correctly. There are 167 equations used in the calculator. To verify the calculator, all equations for each of seven receptor types (resident, construction worker, outdoor and indoor worker, recreator, farmer, and composite worker) were hand calculated using the default parameters. The same four radionuclides (Am-241, Co-60, H-3, and Pu-238) were used for each calculation for consistency throughout.

  1. Evaluation of the Heating & Cooling Energy Demand of a Case Residential Building by Comparing The National Calculation Methodology of Turkey and EnergyPlus through Thermal Capacity Calculations 

    E-Print Network [OSTI]

    Atamaca, Merve; Kalaycioglu, Ece; Yilmaz, Zerrin

    2011-10-01

    usage and energy performance in buildings was published by European Union. In this scope, Turkey has developed a National Building Energy Performance Calculation Methodology, BepTr, which is based on simple hourly method in ISO EN 13790 Umbrella Document...

  2. Influence of FRAPCON-1 evaluation models on fuel behavior calculations for commercial power reactors. [PWR; BWR

    SciTech Connect (OSTI)

    Chambers, R.; Laats, E.T.

    1981-01-01

    A preliminary set of nine evaluation models (EMs) was added to the FRAPCON-1 computer code, which is used to calculate fuel rod behavior in a nuclear reactor during steady-state operation. The intent was to provide an audit code to be used in the United States Nuclear Regulatory Commission (NRC) licensing activities when calculations of conservative fuel rod temperatures are required. The EMs place conservatisms on the calculation of rod temperature by modifying the calculation of rod power history, fuel and cladding behavior models, and materials properties correlations. Three of the nine EMs provide either input or model specifications, or set the reference temperature for stored energy calculations. The remaining six EMs were intended to add thermal conservatism through model changes. To determine the relative influence of these six EMs upon fuel behavior calculations for commercial power reactors, a sensitivity study was conducted. That study is the subject of this paper.

  3. Exact Dirac equation calculation of ionization and pair production induced by ultrarelativistic heavy ions

    E-Print Network [OSTI]

    A. J. Baltz

    1997-01-10

    An exact solution of the time-dependent Dirac equation for ionization and pair production induced by ultrarelativistic heavy ion collisions is presented. Exact transition probabilities, equivalent to those that would be obtained in an untruncated basis coupled channels calculation, are presented. Exact bound-electron positron pair production probabilities are calculated to be mostly smaller than those calculated with the same potential in perturbation theory at impact parameters small enough for differences to occur.

  4. Performing three-dimensional neutral particle transport calculations on tera scale computers

    SciTech Connect (OSTI)

    Woodward, C S; Brown, P N; Chang, B; Dorr, M R; Hanebutte, U R

    1999-01-12

    A scalable, parallel code system to perform neutral particle transport calculations in three dimensions is presented. To utilize the hyper-cluster architecture of emerging tera scale computers, the parallel code successfully combines the MPI message passing and paradigms. The code's capabilities are demonstrated by a shielding calculation containing over 14 billion unknowns. This calculation was accomplished on the IBM SP ''ASCI-Blue-Pacific computer located at Lawrence Livermore National Laboratory (LLNL).

  5. Perturbative calculation of quasinormal modes of AdS Schwarzschild black holes

    SciTech Connect (OSTI)

    Musiri, Suphot; Ness, Scott; Siopsis, George [Department of Physics, Srinakharinwirot University, Bangkok 10110 (Thailand); Department of Physics and Astronomy, The University of Tennessee, Knoxville, Tennessee 37996-1200 (United States)

    2006-03-15

    We calculate analytically quasinormal modes of AdS Schwarzschild black holes including first-order corrections. We consider massive scalar, gravitational and electromagnetic perturbations. Our results are in good agreement with numerical calculations. In the case of electromagnetic perturbations, ours is the first calculation to provide an analytic expression for quasinormal frequencies, because the effective potential vanishes at zeroth order. We show that the first-order correction is logarithmic.

  6. Relativistic configuration-interaction calculation of $K\\alpha$ transition energies in beryllium-like argon

    E-Print Network [OSTI]

    Yerokhin, V A; Fritzsche, S

    2014-01-01

    Relativistic configuration-interaction calculations have been performed for the energy levels of the low-lying and core-excited states of beryllium-like argon, Ar$^{14+}$. These calculations include the one-loop QED effects as obtained by two different methods, the screening-potential approach as well as the model QED operator approach. The calculations are supplemented by a systematic estimation of uncertainties of theoretical predictions.

  7. Status and prospects for the calculation of hadron structure from lattice QCD

    E-Print Network [OSTI]

    Dru B. Renner

    2010-02-04

    Lattice QCD calculations of hadron structure are a valuable complement to many experimental programs as well as an indispensable tool to understand the dynamics of QCD. I present a focused review of a few representative topics chosen to illustrate both the challenges and advances of our community: the momentum fraction, axial charge and charge radius of the nucleon. I will discuss the current status of these calculations and speculate on the prospects for accurate calculations of hadron structure from lattice QCD.

  8. The Excited-state Spectrum of QCD through Lattice Gauge Theory Calculations

    SciTech Connect (OSTI)

    David Richards

    2012-12-01

    I describe recent progress at understanding the excited state spectrum of QCD through lattice gauge calculations. I begin by outlining the evolution of the lattice effort at JLab. I detail the impact of recent lattice calculations on the present and upcoming experimental programs, and in particular that of the 12 GeV upgrade of Jefferson Laboratory. I conclude with the prospect for future calculations.

  9. Application Of A Spherical-Radial Heat Transfer Model To Calculate...

    Open Energy Info (EERE)

    Heat Transfer Model To Calculate Geothermal Gradients From Measurements In Deep Boreholes Jump to: navigation, search OpenEI Reference LibraryAdd to library Journal...

  10. Literature review of United States utilities computer codes for calculating actinide isotope content in irradiated fuel

    SciTech Connect (OSTI)

    Horak, W.C.; Lu, Ming-Shih.

    1991-12-01

    This paper reviews the accuracy and precision of methods used by United States electric utilities to determine the actinide isotopic and element content of irradiated fuel. After an extensive literature search, three key code suites were selected for review. Two suites of computer codes, CASMO and ARMP, are used for reactor physics calculations; the ORIGEN code is used for spent fuel calculations. They are also the most widely used codes in the nuclear industry throughout the world. Although none of these codes calculate actinide isotopics as their primary variables intended for safeguards applications, accurate calculation of actinide isotopic content is necessary to fulfill their function.

  11. Ray tracing flux calculation for the small and wide angle x-ray...

    Office of Scientific and Technical Information (OSTI)

    station at the SESAME synchrotron radiation facility The calculation for the optics of the synchrotron radiation small and wide angle x-ray scattering beamline, currently...

  12. Dispersive calculation of complex Regge trajectories for the lightest f2 resonances and the K*(892)

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Carrasco, J. A.; Nebreda, J.; Pelaez, Jose R.; Szczepaniak, Adam P.

    2015-08-11

    A recently developed dispersive formalism is applied to calculate the Regge trajectories of the f2(1270), f2(1525) and K*(892) mesons.

  13. A critical look at methods for calculating charge transfer couplings fast and accurately

    E-Print Network [OSTI]

    Ramos, Pablo; Pavanello, Michele

    2015-01-01

    We present here a short and subjective review of methods for calculating charge transfer couplings. Although we mostly focus on Density Functional Theory, we discuss a small subset of semiempirical methods as well as the adiabatic-to-diabatic transformation methods typically coupled with wavefunction-based electronic structure calculations. In this work, we will present the reader with a critical assessment of the regimes that can be modeled by the various methods their strengths and weaknesses. In order to give a feeling about the practical aspects of the calculations, we also provide the reader with a practical protocol for running coupling calculations with the recently developed FDE-ET method.

  14. Non-uniform sampled scalar diffraction calculation using non-uniform fast Fourier transform

    E-Print Network [OSTI]

    Shimobaba, Tomoyoshi; Oikawa, Minoru; Okada, Naohisa; Endo, Yutaka; Hirayama, Ryuji; Ito, Tomoyoshi

    2013-01-01

    Scalar diffraction calculations such as the angular spectrum method (ASM) and Fresnel diffraction, are widely used in the research fields of optics, X-rays, electron beams, and ultrasonics. It is possible to accelerate the calculation using fast Fourier transform (FFT); unfortunately, acceleration of the calculation of non-uniform sampled planes is limited due to the property of the FFT that imposes uniform sampling. In addition, it gives rise to wasteful sampling data if we calculate a plane having locally low and high spatial frequencies. In this paper, we developed non-uniform sampled ASM and Fresnel diffraction to improve the problem using the non-uniform FFT.

  15. Consistent Treatment of Inter-and Intramolecular Polarization in Molecular Mechanics Calculations

    E-Print Network [OSTI]

    Ponder, Jay

    Consistent Treatment of Inter- and Intramolecular Polarization in Molecular Mechanics Calculations multipoles for an arbitrary static structure or conformation is given. With the help of the intramolecular

  16. CATALYZED COMBUSTION IN A FLAT PLATE BOUNDARY LAYER II. NUMERICAL CALCULATIONS

    E-Print Network [OSTI]

    Schefer, R.

    2010-01-01

    D.G. , Fourteenth Sympo- sium (International) on Combustion,The Combustion Institute, Pittsburgh, 107 (1973). Wilson,Program for Calculation of Combustion Reaction Equilibrium

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

    SciTech Connect (OSTI)

    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.

  18. CONTINUOUS-ENERGY MONTE CARLO METHODS FOR CALCULATING GENERALIZED RESPONSE SENSITIVITIES USING TSUNAMI-3D

    SciTech Connect (OSTI)

    Perfetti, Christopher M [ORNL; Rearden, Bradley T [ORNL

    2014-01-01

    This work introduces a new approach for calculating sensitivity coefficients for generalized neutronic responses to nuclear data uncertainties using continuous-energy Monte Carlo methods. The approach presented in this paper, known as the GEAR-MC method, allows for the calculation of generalized sensitivity coefficients for multiple responses in a single Monte Carlo calculation with no nuclear data perturbations or knowledge of nuclear covariance data. The theory behind the GEAR-MC method is presented here, and proof of principle is demonstrated by using the GEAR-MC method to calculate sensitivity coefficients for responses in several 3D, continuous-energy Monte Carlo applications.

  19. Vehicle Technologies Office Merit Review 2014: First Principles Calculations and NMR Spectroscopy of Electrode Materials

    Broader source: Energy.gov [DOE]

    Presentation given by [company name] at 2014 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about first principles calculations...

  20. ERDC/ELTR-14-13 Calculation of Oyster Benefits with a

    E-Print Network [OSTI]

    ERDC/ELTR-14-13 Calculation of Oyster Benefits with a Bioenergetics Model of the Virginia Oyster://acwc.sdp.sirsi.net/client/default. #12;ERDC/EL TR-14-13 November 2014 Calculation of Oyster Benefits with a Bioenergetics Model Abstract A bioenergetics model is formulated and validated for the Virginia oyster (Crassostrea virginica

  1. FISHERY WASTE EFFLUENTS: A SUGGESTED SYSTEM FOR DETERMINING AND CALCULATING POLLUTANT PARAMETERS

    E-Print Network [OSTI]

    of protein and oil and grease from shrimp waste effluent and from fish and shellfish. These coefficients (1FISHERY WASTE EFFLUENTS: A SUGGESTED SYSTEM FOR DETERMINING AND CALCULATING POLLUTANT PARAMETERS in shrimp waste effluents is presented. In addition, two methods were developed to calculate both protein

  2. 514 ASHRAE Transactions: Symposia Design cooling load calculation methods are, by the

    E-Print Network [OSTI]

    their energy consumption and life-cycle cost. Accordingly, engi- neers must be able to place a high degree on computer implementation than annual energy calculation codes. For this reason system- atic validation514 ASHRAE Transactions: Symposia ABSTRACT Design cooling load calculation methods are

  3. Time domain half-space dyadic Green's functions for eddy-current calculations

    E-Print Network [OSTI]

    Bowler, John R.

    Time domain half-space dyadic Green's functions for eddy-current calculations J. R. Bowlera) Centre American Institute of Physics. S0021-8979 99 08422-4 I. TIME DOMAIN INTERACTION The calculation of eddy-current-domain eddy-current scattering problems for cases in which a scat- terer is embedded in an otherwise

  4. 558: Calculation of Eddy Currents in the ETE Spherical Torus G.O. Ludwig

    E-Print Network [OSTI]

    558: Calculation of Eddy Currents in the ETE Spherical Torus G.O. Ludwig Instituto Nacional de model based on the Green's function method. The distribution of eddy currents is calculated using a thin well with values of the eddy currents measured in ETE. INTRODUCTION This paper presents a magnetostatic

  5. Raman and IR spectra of butane: Anharmonic calculations and interpretation of room temperature spectra

    E-Print Network [OSTI]

    Potma, Eric Olaf

    Raman and IR spectra of butane: Anharmonic calculations and interpretation of room temperature-principles anharmonic calculations are carried out for the IR and Raman spectra of the CAH stretch- ing bands in butane.V. All rights reserved. 1. Introduction n-Butane is of great importance in several disciplines

  6. A new approach to first-principles calculation of charged surfaces

    E-Print Network [OSTI]

    Katsumoto, Shingo

    to the electric field that is generated between the surface and elec- trode. The electric field mightA new approach to first-principles calculation of charged surfaces Minoru OTANI and Osamu SUGINO by virtue of the increasing number of first- principles calculations based on the density func- tional

  7. Ab Initio Calculation of the Photoelectron Spectra of the Hydroxycarbene Diradicals Lucas Koziol,

    E-Print Network [OSTI]

    Krylov, Anna I.

    + . The heat of formation, based on careful comparison between theoretical calculations and experimental data, UniVersity of Southern California, Los Angeles, California 90089-0482, C. L. Emerson Center- HCOH were reported.9 The calculated lines and intensities matched the experimental data of Schreiner et

  8. Travel{time calculation in heterogeneous 3-D structures * Lud ek Klime s

    E-Print Network [OSTI]

    Cerveny, Vlastislav

    Travel{time calculation in heterogeneous 3-D structures * Lud#20;ek Klime#20;s Department-mail: psencik@earn.cvut.cz Summary The selection of the numerical method to calculate travel times depends on the nature of the travel times, on the complexity and computer representation of the seismic model

  9. STEADY STATE FLAMMABLE GAS RELEASE RATE CALCULATION & LOWER FLAMMABILITY LEVEL EVALUATION FOR HANFORD TANK WASTE

    SciTech Connect (OSTI)

    HU, T.A.

    2005-10-27

    Assess the steady-state flammability level at normal and off-normal ventilation conditions. The hydrogen generation rate was calculated for 177 tanks using the rate equation model. Flammability calculations based on hydrogen, ammonia, and methane were performed for 177 tanks for various scenarios.

  10. Real Time Dynamic Wind Calculation for a Pressure Driven Wind System Criss Martin

    E-Print Network [OSTI]

    Parberry, Ian

    Real Time Dynamic Wind Calculation for a Pressure Driven Wind System Criss Martin Dept. of Computer University of North Texas Abstract We describe real time dynamic wind calculation for a pressure driven wind fraction of the CPU's processing power over and above what is required for static wind. Experiments were

  11. VISTAnet: Radiation therapy treatment planning through rapid dose calculation and interactive 3D volume visualization

    E-Print Network [OSTI]

    State, Andrei

    deliver a high radiation dose to the planning target volume and a low dose to surrounding normal tissueVISTAnet: Radiation therapy treatment planning through rapid dose calculation and interactive 3D capable of real-time radiation therapy dose calculation and display. We report on the methods used

  12. THE USE OF MSG DATA WITHIN A NEW TYPE OF SOLAR IRRADIANCE CALCULATION SCHEME

    E-Print Network [OSTI]

    Heinemann, Detlev

    THE USE OF MSG DATA WITHIN A NEW TYPE OF SOLAR IRRADIANCE CALCULATION SCHEME R. W. Mueller , H). Within this paper, the new type of the solar irradiance calculation scheme, including the functional treatment of the diurnal variation of the solar irradiance, is described. 1 INTRODUCTION Remote Sensing from

  13. Improved irradiances for use in ocean heating, primary production, and photo-oxidation calculations

    E-Print Network [OSTI]

    Boss, Emmanuel S.

    Improved irradiances for use in ocean heating, primary production, and photo-oxidation calculations- surface, broadband, daily averaged irradiance or photosynthetically available radiation (PAR) values or quantum units to in-water net irradiance, as needed for calculations of water heating, and to in- water

  14. Linear Algebraic Calculation of Green's function for Large-Scale Electronic Structure Theory

    E-Print Network [OSTI]

    Hoshi, Takeo

    Linear Algebraic Calculation of Green's function for Large-Scale Electronic Structure Theory R (Dated: March 2, 2006) A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative

  15. Energy & Society Back-of-the-Envelope Calculations Back-of-the-Envelope

    E-Print Network [OSTI]

    Kammen, Daniel M.

    .3. Impacts of Increasing Power Plant Efficiency in China 19 4. Building a Basic Energy Budget 21 5. Light scientific, technical, economic, social, political, and environmental opportunities and impacts of the energyEnergy & Society Back-of-the-Envelope Calculations 1 Toolkit 2: Back-of-the-Envelope Calculations

  16. UDC 622.276 A NEW APPROACH CALCULATE OIL-GAS RATIO

    E-Print Network [OSTI]

    Fernandez, Thomas

    UDC 622.276 A NEW APPROACH CALCULATE OIL-GAS RATIO FOR GAS CONDENSATE AND VOLATILE OIL RESERVOIRS. In this work, we develop a new approach to calculate oil-gas ratio (Rv) by matching PVT experimental data laboratory analysis of eight gas condensate and five volatile oil fluid samples; selected under a wide range

  17. Radiation damage calculation in PHITS Y. Iwamoto1, K. Niita2, T. Sawai1,

    E-Print Network [OSTI]

    McDonald, Kirk

    Radiation damage calculation in PHITS 1 Y. Iwamoto1, K. Niita2, T. Sawai1, R.M. Ronningen3, T Feb. ­ 15 Feb. 2012 #12;2 Introduction Radiation damage model in PHITS Radiation damage calculation As the power of proton and heavy-ion accelerators is increasing, the prediction of the structural damage

  18. Long-range interactions between substitutional nitrogen dopants in graphene: electronic properties calculations

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    vanishes. The tight-binding Hamiltonian is used to calculate the STM image of graphene around an isolated N atom. STM images are also calculated for graphene doped with 0.5 at% concentration of nitrogen)sensing,2 lithium incorporation battery,3,4 and in other fields. Ni- trogen (N) is a natural substitute

  19. Efficiency of pump absorption in double-clad fiber amplifiers. III. Calculation of modes

    E-Print Network [OSTI]

    Kouznetsov, Dmitrii

    Efficiency of pump absorption in double-clad fiber amplifiers. III. Calculation of modes Dmitrii us to calculate the efficiency of an incoherent pump in general-geometry double-clad fibers. This approach yields accurate estimates of the absorption rate of each mode of the pump in the first order

  20. Predictions of Hole Mobilities in Oligoacene Organic Semiconductors from Quantum Mechanical Calculations

    E-Print Network [OSTI]

    Goddard III, William A.

    hole mobility. Electronic band structure calculations have previously been used to predict charge the reorganization energy and electron-transfer coupling matrix elements and molecular dynamics (MD) to do Calculations Wei-Qiao Deng and William A. Goddard III* Materials and Process Simulation Center, California

  1. Curvature in Conjugate Gradient Eigenvalue Computation with Applications to Materials and Chemistry Calculations

    E-Print Network [OSTI]

    Edelman, Alan

    is the ab initio calculation of electronic structure within the local density approximation. Such approaches understanding of the thermodynamic properties of bulk materials 5], the structure and dynamics of surfaces 11 Calculations Alan Edelman Tomas A. Ariasy Steven T. Smithz Abstract We illustrate the importance of using

  2. Linear Response Calculations of Lattice Dynamics in Strongly Correlated Systems S.Y. Savrasov

    E-Print Network [OSTI]

    Savrasov, Sergej Y.

    electronic structure calculations has already led to new insights in long-standing prob- lemsLinear Response Calculations of Lattice Dynamics in Strongly Correlated Systems S.Y. Savrasov electrons and the local density functional theory of electronic structure. We apply the method to study

  3. PetaScale Calculations of the Electronic Structures of Nanostructures with Hundreds of Thousands of Processors

    E-Print Network [OSTI]

    PetaScale Calculations of the Electronic Structures of Nanostructures with Hundreds of Thousands in the material science category. The DFT can be used to calculate the electronic structure, the charge density. To understand the electronic structures of such systems and the corresponding carrier dynamics is essential

  4. Free-Energy Calculations in Protein Folding by Generalized-Ensemble Algorithms

    E-Print Network [OSTI]

    Okamoto, Yuko

    Free-Energy Calculations in Protein Folding by Generalized-Ensemble Algorithms Yuji Sugita1 uses of the generalized-ensemble algorithms for free-energy calculations in protein folding. Two simulation algorithms have been intro- duced to the protein folding problem (for reviews see, e.g., Refs. [1

  5. Quantum mechanical method of fragment's angular and energy distribution calculation for binary and ternary fission

    SciTech Connect (OSTI)

    Kadmensky, S. G., E-mail: kadmensky@phys.vsu.ru; Titova, L. V.; Pen'kov, N. V. [Voronezh State University (Russian Federation)

    2006-08-15

    In the framework of quantum-mechanical fission theory, the method of calculation for partial fission width amplitudes and asymptotic behavior of the fissile nucleus wave function with strong channel coupling taken into account has been suggested. The method allows one to solve the calculation problem of angular and energy distribution countation for binary and ternary fission.

  6. The structural sensitivity of open shear flows calculated with a local stability analysis

    E-Print Network [OSTI]

    Juniper, Matthew P.; Pier, Benoit

    2014-01-01

    calculated with 2D or 3D global stability analyses, which can be very computationally expensive. For weakly non-parallel flows the direct global mode can also be calculated with a local stability analysis, which is orders of magnitude cheaper...

  7. Evaluation of a new commercial Monte Carlo dose calculation algorithm for electron beams

    SciTech Connect (OSTI)

    Vandervoort, Eric J. Cygler, Joanna E.; The Faculty of Medicine, The University of Ottawa, Ottawa, Ontario K1H 8M5; Department of Physics, Carleton University, Ottawa, Ontario K1S 5B6 ; Tchistiakova, Ekaterina; Department of Medical Biophysics, University of Toronto, Ontario M5G 2M9; Heart and Stroke Foundation Centre for Stroke Recovery, Sunnybrook Research Institute, University of Toronto, Ontario M4N 3M5 ; La Russa, Daniel J.; The Faculty of Medicine, The University of Ottawa, Ottawa, Ontario K1H 8M5

    2014-02-15

    Purpose: In this report the authors present the validation of a Monte Carlo dose calculation algorithm (XiO EMC from Elekta Software) for electron beams. Methods: Calculated and measured dose distributions were compared for homogeneous water phantoms and for a 3D heterogeneous phantom meant to approximate the geometry of a trachea and spine. Comparisons of measurements and calculated data were performed using 2D and 3D gamma index dose comparison metrics. Results: Measured outputs agree with calculated values within estimated uncertainties for standard and extended SSDs for open applicators, and for cutouts, with the exception of the 17 MeV electron beam at extended SSD for cutout sizes smaller than 5 × 5 cm{sup 2}. Good agreement was obtained between calculated and experimental depth dose curves and dose profiles (minimum number of measurements that pass a 2%/2 mm agreement 2D gamma index criteria for any applicator or energy was 97%). Dose calculations in a heterogeneous phantom agree with radiochromic film measurements (>98% of pixels pass a 3 dimensional 3%/2 mm ?-criteria) provided that the steep dose gradient in the depth direction is considered. Conclusions: Clinically acceptable agreement (at the 2%/2 mm level) between the measurements and calculated data for measurements in water are obtained for this dose calculation algorithm. Radiochromic film is a useful tool to evaluate the accuracy of electron MC treatment planning systems in heterogeneous media.

  8. Journal of Power Sources xxx (2005) xxxxxx Vehicle-to-grid power fundamentals: Calculating capacity

    E-Print Network [OSTI]

    Firestone, Jeremy

    2005-01-01

    Journal of Power Sources xxx (2005) xxx­xxx Vehicle-to-grid power fundamentals: Calculating opens for "vehicle-to-grid" (V2G) power. This article defines the three vehicle types that can produce V. This article develops equations to calculate the capacity for grid power from three types of electric drive

  9. Calculations of crystal-melt interfacial free energies by nonequilibrium work measurements

    E-Print Network [OSTI]

    Song, Xueyu

    Calculations of crystal-melt interfacial free energies by nonequilibrium work measurements Yan Mu perturbation method to compute the interfacial free energies by nonequilibrium work measurements with cleaving potential procedure. Using this method, we calculated the interfacial free energies of different crystal

  10. A simulation method for calculating the absolute entropy and free energy of fluids: Application to

    E-Print Network [OSTI]

    Meirovitch, Hagai

    A simulation method for calculating the absolute entropy and free energy of fluids: Application is a general approach for calculating the absolute entropy and free energy by analyzing Boltzmann samples and the TIP3P model of water, and very good results for the free energy are obtained, as compared with results

  11. Communication: Monte Carlo calculation of the exchange energy Roi Baer and Daniel Neuhauser

    E-Print Network [OSTI]

    Baer, Roi

    Communication: Monte Carlo calculation of the exchange energy Roi Baer and Daniel Neuhauser subject to AIP license or copyright; see http://jcp.aip.org/about/rights_and_permissions #12;THE JOURNAL OF CHEMICAL PHYSICS 137, 051103 (2012) Communication: Monte Carlo calculation of the exchange energy Roi Baer1

  12. Calculation of the cumulative reaction probability via a discrete variable representation with absorbing boundary conditions

    E-Print Network [OSTI]

    Miller, William H.

    of a bimo- lecular chemical reaction, i.e., state-to-state differential and integral cross sections. HoweverCalculation of the cumulative reaction probability via a discrete variable representation is suggested for the calculation of the microcanonical cumulative reaction probability uia flux autocorrelation

  13. Biophysical Journal Volume 85 October 2003 21472157 2147 Robust Biased Brownian Dynamics for Rate Constant Calculation

    E-Print Network [OSTI]

    Skeel, Robert

    integral method, instead of solving the equivalent partial differential equation by a discretization method Constant Calculation Gang Zou* and Robert D. Skeely *Renaissance Technologies, East Setauket, New York ABSTRACT A reaction probability is required to calculate the rate constant of a diffusion

  14. Version 3.1 Correlated exponential functions in high precision calculations for

    E-Print Network [OSTI]

    Pachucki, Krzysztof

    of the calculation of the inverse Laplace transform, into the solution of some differential equations. From these differential equations satisfied by the master integral f(r) (see Eq. (2) below), one derived analyticVersion 3.1 Correlated exponential functions in high precision calculations for diatomic molecules

  15. PII: S0958-3947(02)00141-3 A COMPARISON OF METHODS TO CALCULATE BIOLOGICAL

    E-Print Network [OSTI]

    Pouliot, Jean

    that depends on the ionizing photon. Alternately, one can collect the initial energies imparted to electrons matter. The expression to calculate the RBE provided by microdosimetry requires the use of the energy by calculations is the electron energy spectrum at the point of interest in mat- ter. The energy contents

  16. Calculation of the Bunch Lengthening Threshold X. T. Yu and J. S. Wurtele

    E-Print Network [OSTI]

    Wurtele, Jonathan

    Calculation of the Bunch Lengthening Threshold X. T. Yu and J. S. Wurtele Department of Physics. The calculated threshold agrees very well with our multiparticle simulation for SPEAR parameters [l]. I with constant energy spread. Experiments show that 0-7803-1203-l/93$03.000 1993IEEE 3327 © 1993 IEEE. Personal

  17. Stray light calculation methods with optical ray trace software Gary L. Peterson

    E-Print Network [OSTI]

    Bechtold, Jill

    Stray light calculation methods with optical ray trace software Gary L. Peterson Breault Research print or electronic copies for personal use only are allowed. Systematic or multiple reproduction, better, and cheaper computers make it seem as if any optical calculation can be performed. However

  18. Rapid calculation of the ion energy distribution on a plasma electrode Paola Diomede,a)

    E-Print Network [OSTI]

    Economou, Demetre J.

    Rapid calculation of the ion energy distribution on a plasma electrode Paola Diomede,a) Demetre J, but not excessively high to compromise selectivity or induce substrate damage. The ion energy distribution (IED 2012; published online 27 June 2012) A model was developed to rapidly calculate the ion energy

  19. Simulation method for calculating the entropy and free energy of peptides and proteins

    E-Print Network [OSTI]

    Meirovitch, Hagai

    Simulation method for calculating the entropy and free energy of peptides and proteins Srinath for calculating the absolute entropy, S, and free energy, F, of fluids. Here, the method is extended to peptide determined (the ``frozen past''), and the TP is ob- tained from a Monte Carlo simulation of the (future) part

  20. Calculating Long-Term Trends in the Real Real Prices of Primary Commodities

    E-Print Network [OSTI]

    Calculating Long-Term Trends in the Real Real Prices of Primary Commodities: Deflator Adjustment method for re-assessing all earlier studies on long-term trends in commodity prices by accounting calculating a corrected `real real' commodity price series, as was done recently, for example, in Svedberg

  1. Studies on free energy calculations. II. A theoretical approach to molecular solvation

    E-Print Network [OSTI]

    Mezei, Mihaly

    Studies on free energy calculations. II. A theoretical approach to molecular solvation Haluk Resat methods of performing the thermodynamic integration in solvation free energy calculations are also at the particle creation limit in obtaining quantitatively reliable results for the solvation free energies. I

  2. Studies on free energy calculations. I. Thermodynamic integration using a polynomial path

    E-Print Network [OSTI]

    Mezei, Mihaly

    Studies on free energy calculations. I. Thermodynamic integration using a polynomial path Haluk in the free energy of hydration between the C, and aR conformations of alanine dipeptide at infinite dilution equilibria is determined by free energy ditferences, the calculation of the free energies has long been

  3. Detecting Protein-Protein Interaction Decoys using Fast Free Energy Calculations

    E-Print Network [OSTI]

    Detecting Protein-Protein Interaction Decoys using Fast Free Energy Calculations Christopher James, Generalized Belief Propagation, Free Energy, Protein- Protein Interactions #12;Abstract We present a physics for a given complex, and Generalized Belief Propa- gation to perform the free energy calculation. Our method

  4. CALCULATION OF SCALED NUCLEATION RATES FOR WATER USING MONTE CARLO GENERATED CLUSTER FREE ENERGY DIFFERENCES

    E-Print Network [OSTI]

    Hale, Barbara N.

    CALCULATION OF SCALED NUCLEATION RATES FOR WATER USING MONTE CARLO GENERATED CLUSTER FREE ENERGYMattio All Rights Reserved #12;iii ABSTRACT Helmholtz free energy differences, -dFn , are calculated inconsistent with the experimental properties of water. Summation of the scaled TIP4P free energy differences

  5. STEADY STATE FLAMMABLE GAS RELEASE RATE CALCULATION AND LOWER FLAMMABILITY LEVEL EVALUATION FOR HANFORD TANK WASTE

    SciTech Connect (OSTI)

    HU TA

    2009-10-26

    Assess the steady-state flammability level at normal and off-normal ventilation conditions. The hydrogen generation rate was calculated for 177 tanks using the rate equation model. Flammability calculations based on hydrogen, ammonia, and methane were performed for 177 tanks for various scenarios.

  6. MATERIAL POINT METHOD CALCULATIONS WITH EXPLICIT CRACKS, FRACTURE PARAMETERS, AND CRACK

    E-Print Network [OSTI]

    Nairn, John A.

    MATERIAL POINT METHOD CALCULATIONS WITH EXPLICIT CRACKS, FRACTURE PARAMETERS, AND CRACK PROPAGATION." This new method has several advantages for numerical work on fracture. Compared to finite element analysis works well for calculating key fracture parameters such as J integral, stress intensity factors

  7. SRU Calculator

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home RoomPreservation of Fe(II) byMultidayAlumni > The2/01/12 Page 1NEWS MEDIA16,3 rd

  8. Linear response calculation using the canonical-basis TDHFB with a schematic pairing functional

    E-Print Network [OSTI]

    Shuichiro Ebata; Takashi Nakatsukasa; Kazuhiro Yabana

    2010-09-17

    A canonical-basis formulation of the time-dependent Hartree-Fock-Bogoliubov (TDHFB) theory is obtained with an approximation that the pair potential is assumed to be diagonal in the time-dependent canonical basis. The canonical-basis formulation significantly reduces the computational cost. We apply the method to linear-response calculations for even-even nuclei. E1 strength distributions for proton-rich Mg isotopes are systematically calculated. The calculation suggests strong Landau damping of giant dipole resonance for drip-line nuclei.

  9. Equivalent circuits for power system studies on the A-C network calculator 

    E-Print Network [OSTI]

    Kolb, Walter Jean

    1948-01-01

    EQUIVALENT CIRCUITS FOR POWER SYSTEM STUDIES ON THE A-C NETWORK CALCULATOR A Thesis By Walter Jean Kolb August 1948 Approved as to t e an content by Chairman oi omm tee EQUIVALENT CIRCUITS FOR POWER SYSTEM STUDIES ON TRE A-C NETWORK... CALCULATOR A Thesis By Walter Jean Kalb August 1948 EQUIVALENT CIRCUITS FOR POWER SYSTEM STUDIES ON TRE A-C NETWORK CALCULATOR A Thesis Submitted to the Faculty of the Agricultural and Mechanical College of Texas in Partial Fulfi. lment...

  10. Development of a SCALE Tool for Continuous-Energy Eigenvalue Sensitivity Coefficient Calculations

    SciTech Connect (OSTI)

    Perfetti, Christopher M [ORNL] [ORNL; Rearden, Bradley T [ORNL] [ORNL

    2013-01-01

    Two methods for calculating eigenvalue sensitivity coefficients in continuous-energy Monte Carlo applications were implemented in the KENO code within the SCALE code package. The methods were used to calculate sensitivity coefficients for several criticality safety problems and produced sensitivity coefficients that agreed well with both reference sensitivities and multigroup TSUNAMI-3D sensitivity coefficients. The newly developed CLUTCH method was observed to produce sensitivity coefficients with high figures of merit and low memory requirements, and both continuous-energy sensitivity methods met or exceeded the accuracy of the multigroup TSUNAMI-3D calculations.

  11. Continuous-energy eigenvalue sensitivity coefficient calculations in TSUNAMI-3D

    SciTech Connect (OSTI)

    Perfetti, C. M.; Rearden, B. T. [Oak Ridge National Laboratory, Reactor and Nuclear Systems Division, P.O. Box 2008, Oak Ridge, TN 37831-6170 (United States)

    2013-07-01

    Two methods for calculating eigenvalue sensitivity coefficients in continuous-energy Monte Carlo applications were implemented in the KENO code within the SCALE code package. The methods were used to calculate sensitivity coefficients for several test problems and produced sensitivity coefficients that agreed well with both reference sensitivities and multigroup TSUNAMI-3D sensitivity coefficients. The newly developed CLUTCH method was observed to produce sensitivity coefficients with high figures of merit and a low memory footprint, and both continuous-energy sensitivity methods met or exceeded the accuracy of the multigroup TSUNAMI-3D calculations. (authors)

  12. Calculation of the Naval Long and Short Waste Package Three-Dimensional Thermal Interface Temperatures

    SciTech Connect (OSTI)

    H. Marr

    2006-10-25

    The purpose of this calculation is to evaluate the thermal performance of the Naval Long and Naval Short spent nuclear fuel (SNF) waste packages (WP) in the repository emplacement drift. The scope of this calculation is limited to the determination of the temperature profiles upon the surfaces of the Naval Long and Short SNF waste package for up to 10,000 years of emplacement. The temperatures on the top of the outside surface of the naval canister are the thermal interfaces for the Naval Nuclear Propulsion Program (NNPP). The results of this calculation are intended to support Licensing Application design activities.

  13. Project W-320, 241-C-106 sluicing: Civil/structural calculations. Volume 6

    SciTech Connect (OSTI)

    Bailey, J.W.

    1998-07-24

    This supporting document has been prepared to make the FDNW calculations for Project W-320 readily retrievable. The purpose of this calculation is to conservatively estimate the weight of equipment and structures being added over Tank 241-C-106 as a result of Project W-320 and combine these weights with the estimated weights of existing structures and equipment as calculated in Attachment 1. The combined weights will be compared to the allowable live load limit to provide a preliminary assessment of loading conditions above Tank 241-C-106.

  14. Analytical Method of Torque Calculation for Interior Permanent Magnet Synchronous Machines

    E-Print Network [OSTI]

    Tolbert, Leon M.

    Analytical Method of Torque Calculation for Interior Permanent Magnet Synchronous Machines Seong (FEA). Also, this method can be applied to any type of synchronous machine. Index Terms-- equivalent circuit, inductance, permanent magnet machine, synchronous motors, torque. I. NOMENCLATURE BFE brushless

  15. Calculation of NOx Emissions Reductions From Energy Efficient Residential Building Construction in Texas 

    E-Print Network [OSTI]

    Haberl, J. S.; Culp, C.; Gilman, D.; Yazdani, B.; Fitzpatrick, T.; Muns, S.

    2006-05-23

    . These areas face severe sanctions if attainment is not reached by 2007. This paper provides an overview of the procedures that have been developed and used to calculate the electricity savings and NOx reductions from code-compliant residential construction...

  16. Infrared and Raman spectra, DFT-calculations and spectral assignments of germacyclohexane

    SciTech Connect (OSTI)

    Aleksa, V. Ozerenskis, D.; Pucetaite, M.; Sablinskas, V.; Cotter, C.; Guirgis, G. A.

    2015-03-30

    Raman spectra of germacyclohexane in liquid and solid states were recorded and depolarization data obtained. Infrared absorption spectra of the vapor and liquid have been studied. The wavenumbers of the vibrational modes were derived in the harmonic and anharmonic approximation in B3LYP/ccpVTZ calculations. According to the calculations, germacyclohexane exists in the stable chair conformation, whereas a possible twist form should have more than 15?kJ·mol{sup -1} higher enthalpy of formation what makes this conformer experimentally not observable. The 27 A' and 21 A'' fundamentals were assigned on the basis of the calculations and infrared and Raman band intensities, contours of gas phase infrared spectral bands and Raman depolarization measurements. An average discrepancy of ca. 0.77 % was found between the observed and the calculated anharmonic wavenumbers for the 48 modes. Substitution of carbon atom with Ge atom in the cyclohexane ring is reasoning flattening of the ring.

  17. Sensitivity and uncertainty analyses for thermo-hydraulic calculation of research reactor

    SciTech Connect (OSTI)

    Hartini, Entin; Andiwijayakusuma, Dinan [Center for Development of Nuclear Informatics - National Nuclear Energy Agency PUSPIPTEK, Serpong, Tangerang, Banten (Indonesia)] [Center for Development of Nuclear Informatics - National Nuclear Energy Agency PUSPIPTEK, Serpong, Tangerang, Banten (Indonesia); Isnaeni, Muh Darwis [Center for Reactor Technology and Nuclear Safety- National Nuclear Energy Agency PUSPIPTEK, Serpong, Tangerang, Banten (Indonesia)] [Center for Reactor Technology and Nuclear Safety- National Nuclear Energy Agency PUSPIPTEK, Serpong, Tangerang, Banten (Indonesia)

    2013-09-09

    The sensitivity and uncertainty analysis of input parameters on thermohydraulic calculations for a research reactor has successfully done in this research. The uncertainty analysis was carried out on input parameters for thermohydraulic calculation of sub-channel analysis using Code COOLOD-N. The input parameters include radial peaking factor, the increase bulk coolant temperature, heat flux factor and the increase temperature cladding and fuel meat at research reactor utilizing plate fuel element. The input uncertainty of 1% - 4% were used in nominal power calculation. The bubble detachment parameters were computed for S ratio (the safety margin against the onset of flow instability ratio) which were used to determine safety level in line with the design of 'Reactor Serba Guna-G. A. Siwabessy' (RSG-GA Siwabessy). It was concluded from the calculation results that using the uncertainty input more than 3% was beyond the safety margin of reactor operation.

  18. Steam Technical Brief: How to Calculate the True Cost of Steam

    SciTech Connect (OSTI)

    2010-06-25

    This BestPractice Steam Technical Brief helps you calculate the true cost of steam. Knowing the correct cost is important for many reasons and all of them have to do with improving the company's bottom line.

  19. Procedure to Calculate NOx Reductions Using the Emissions & Generation Resource Integrated Database (E-Grid) Spreadsheet 

    E-Print Network [OSTI]

    Haberl, J. S.; Im, P.; Culp, C.; Yazdani, B.; Fitzpatrick, T.; Verdict, M.; Turner, W. D.

    2003-01-01

    In this report a detailed description of the procedure to calculate NOx reductions from energy savings due to the 2000 IECC code implementation in single family residences using the United States Environmental Protect Agency's (USEPA's) Emissions...

  20. The work-Hamiltonian connection and the usefulness of the Jarzynski equality for free energy calculations

    E-Print Network [OSTI]

    Zimanyi, Eric N.

    The connection between work and changes in the Hamiltonian for a system with a time-dependent Hamiltonian has recently been called into question, casting doubt on the usefulness of the Jarzynski equality for calculating ...

  1. Calculation notes for surface leak resulting in pool, TWRS FSAR accident analysis

    SciTech Connect (OSTI)

    Hall, B.W.

    1996-09-25

    This document includes the calculations performed to quantify the risk associated with the unmitigated and mitigated accident scenarios described in the TWRS FSAR for the accident analysis titled: Surface Leaks Resulting in Pool.

  2. Calculation Notes for Subsurface Leak Resulting in Pool, TWRS FSAR Accident Analysis

    SciTech Connect (OSTI)

    Hall, B.W.

    1996-09-25

    This document includes the calculations performed to quantify the risk associated with the unmitigated and mitigated accident scenarios described in the TWRS FSAR for the accident analysis titled: Subsurface Leaks Resulting in Pool.

  3. Editor's Choice The AFLOW standard for high-throughput materials science calculations

    E-Print Network [OSTI]

    Curtarolo, Stefano

    c , Michael J. Mehl d , Gus Hart e , Marco Buongiorno Nardelli f , Stefano Curtarolo g, a Department calculation and communication protocols. Following these guidelines would promote optimal use of the results

  4. DOE Cool Roof Calculator for Low-Slope or Flat Roofs

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Cool Roof Calculator Estimates Cooling and Heating Savings for Flat Roofs with Non-Black Surfaces - Developed by the U.S. Department of Energy's Oak Ridge National Laboratory...

  5. Why and how to use a differential equation method to calculate multi-loop integrals

    E-Print Network [OSTI]

    M. Czachor; H. Czyz

    2001-10-26

    A short pedagogical introduction to a differential method used to calculate multi-loop scalar integrals is presented. As an example it is shown how to obtain, using the method, large mass expansion of the two loop sunrise master integrals.

  6. Energy savings estimates and cost benefit calculations for high performance relocatable classrooms

    E-Print Network [OSTI]

    Rainer, Leo I.; Hoeschele, Marc A.; Apte, Michael G.; Shendell, Derek G.; Fisk, William J.

    2003-01-01

    energy performance and cost models for high performance relocatable classrooms (RCs) across CaliforniaCost Benefit Calculations for High Performance Relocatable Classrooms 6 Acknowledgements This research was sponsored by the California Energy

  7. Texas Emissions and Energy Calculator (eCALC): Documentation of Analysis Methods, Report to the TCEQ 

    E-Print Network [OSTI]

    Haberl, J. S.; Gilman, D.; Culp, C.

    2004-01-01

    This report provides documentation about the Energy Systems Laboratory’s Emissions and Energy Calculator (eCALC), including information about the web structure, new building models, and community projects. In each of the sections a description...

  8. Improvements in transport calculations by the optimized multigroup libraries for fast neutron systems

    SciTech Connect (OSTI)

    Mosca, P.; Mounier, C.; Bellier, P.; Zmijarevic, I.

    2012-07-01

    This paper shows how to improve the accuracy of the transport calculations using in the APOLLO2 code the optimized multigroup libraries calculated by AEMC for fast neutron systems. These ameliorations concern the fission source calculation and the self-shielding models. The calculation of the fission source was generalized to fission spectra including an incident neutron energy dependence. The subgroup self-shielding model was updated for a mixture of resonant nuclides. Some tests on a Pu-239 sphere without reflectors and a fast sodium cell show that the use of four fission spectra guarantees a correct representation of the fission source. The test on a Pu-239 sphere with a thick steel reflector proves that the subgroup self-shielding, accounting for the mutual shielding of several resonant nuclides, allows us to improve the accuracy of the neutron transport solution in the reflector. (authors)

  9. A power regulator for the generators on the A.C. network calculator 

    E-Print Network [OSTI]

    Francis, Lawrence Gregg

    1956-01-01

    LIBRARY A A M COLLEQE OF TEXAS A POWER REGULATOR FOR THE GENERATORS ON THE A. C. NETWORK CALCULATOR A Thesis By Lawrence Gregg Francis Submitted to the Graduate School of the Agricultural and Mechanical College of Teens in partial...

  10. Hydraulic Calculations Relating to the Flooding and Draining of the Roman Colosseum for Naumachiae 

    E-Print Network [OSTI]

    Crapper, Martin

    This report includes full details of the calculations used in determining flows into and out of the Colosseum. It should be read in conjunction with the published paper in the Proceedings of ICE Civil Engineering 160 ...

  11. Adjoint-Based Uncertainty Quantification and Sensitivity Analysis for Reactor Depletion Calculations 

    E-Print Network [OSTI]

    Stripling, Hayes Franklin

    2013-08-02

    Depletion calculations for nuclear reactors model the dynamic coupling between the material composition and neutron flux and help predict reactor performance and safety characteristics. In order to be trusted as reliable predictive tools and inputs...

  12. Conversion of three-dimensional graphic building models into input data for building energy calculation program 

    E-Print Network [OSTI]

    Hayek, Raja Fares

    1994-01-01

    Building energy use calculation programs require descriptions of the building geometry as well as data relating to climate, materials, occupancy, among other aspects. Powerful micro-computers and sophisticated building ...

  13. Fast vectorial calculation of the volumetric focused field distribution by using a three-

    E-Print Network [OSTI]

    Dainty, Chris

    Fast vectorial calculation of the volumetric focused field distribution by using a three.rodriguez@nuigalway.ie Abstract: We show that the volumetric field distribution in the focal region of a high numerical aperture

  14. Molecular dynamics simulation of montmorillonite and mechanical and thermodynamic properties calculations 

    E-Print Network [OSTI]

    Atilhan, Selma

    2009-05-15

    system and the layered system which includes from 1 to 12 layers by using Crystal Builder of Cerius2. An isothermal and isobaric ensemble is used for calculation of thermodynamic properties such as specific heat capacities and isothermal expansion...

  15. Linear-response calculation in the time-dependent density functional theory

    E-Print Network [OSTI]

    Takashi Nakatsukasa; Tsunenori Inakura; Paolo Avogadro; Shuichiro Ebata; Koichi Sato; Kazuhiro Yabana

    2012-09-22

    Linear response calculations based on the time-dependent density-functional theory are presented. Especially, we report results of the finite amplitude method which we have recently proposed as an alternative and feasible approach to the (quasiparticle-)random-phase approximation. Calculated properties of the giant resonances and low-energy E1 modes are discussed. We found a universal linear correlation between the low-energy E1 strength and the neutron skin thickness.

  16. Analytic calculation of the mass gap in U(1)_{2+1} lattice gauge theory

    E-Print Network [OSTI]

    John A. L. McIntosh; Lloyd C. L. Hollenberg

    2001-11-23

    An analytic calculation of the photon mass gap M of compact U(1)_{2+1} in the Hamiltonian formalism is performed utilizing the first four Hamiltonian moments with respect to a one-plaquette mean field state in the plaquette expansion method. Scaling of M is clearly evident at and beyond the transition from strong to weak coupling. The scaling behaviour agrees well with the range of results from numerical calculations.

  17. Consistency of field-theoretical and kinetic calculations of viscous transport coefficients for a relativistic fluid

    E-Print Network [OSTI]

    Gabriel S. Denicol; Xu-Guang Huang; Tomoi Koide; Dirk H. Rischke

    2010-03-03

    The transport coefficients of causal relativistic dissipative fluid dynamics are calculated both in a field-theoretical and a kinetic approach. We find that the results from the traditional kinetic calculation by Israel and Stewart are modified. The new expressions for the viscous transport coefficients agree with the results obtained in the field-theoretical approach when the contributions from pair creation and annihilation are neglected.

  18. Benchmark calculation of inclusive electromagnetic responses in the four-body nuclear system

    E-Print Network [OSTI]

    Ionel Stetcu; Sofia Quaglioni; Sonia Bacca; Bruce R. Barrett; Calvin W. Johnson; Petr Navratil; Nir Barnea; Winfried Leidemann; Giuseppina Orlandini

    2006-05-23

    Both the no-core shell model and the effective interaction hyperspherical harmonic approaches are applied to the calculation of different response functions to external electromagnetic probes, using the Lorentz integral transform method. The test is performed on the four-body nuclear system, within a simple potential model. The quality of the agreement in the various cases is discussed, together with the perspectives for rigorous ab initio calculations of cross sections of heavier nuclei.

  19. Harold G. Kirk, Feb. 24, 2004 Dose Calculations for the TT2A Expt.

    E-Print Network [OSTI]

    McDonald, Kirk

    Harold G. Kirk, Feb. 24, 2004 Dose Calculations for the TT2A Expt. 70o K Operation 15 T with 4.5 MW Pulsed Power 15 cm warm bore 1 m long beam pipe Peter Titus, MIT #12;Harold G. Kirk MARS Dose Calculation Pulsed Solenoid Iron Copper Hg Jet #12;Harold G. Kirk Residual Contact Dose Rate Assume: 200 pulses 16 x

  20. Quantum Monte Carlo calculations of spectroscopic overlaps in $A \\leq 7$ nuclei

    E-Print Network [OSTI]

    I. Brida; Steven C. Pieper; R. B. Wiringa

    2011-06-15

    We present Green's function Monte Carlo calculations of spectroscopic overlaps for $A \\leq 7$ nuclei. The realistic Argonne v18 two-nucleon and Illinois-7 three-nucleon interactions are used to generate the nuclear states. The overlap matrix elements are extrapolated from mixed estimates between variational Monte Carlo and Green's function Monte Carlo wave functions. The overlap functions are used to obtain spectroscopic factors and asymptotic normalization coefficients, and they can serve as an input for low-energy reaction calculations.

  1. Emergence of rotational bands in ab initio no-core configuration interaction calculations of light nuclei

    E-Print Network [OSTI]

    M. A. Caprio; P. Maris; J. P. Vary

    2013-01-06

    The emergence of rotational bands is observed in no-core configuration interaction (NCCI) calculations for the odd-mass Be isotopes (7<=A<=13) with the JISP16 nucleon-nucleon interaction, as evidenced by rotational patterns for excitation energies, quadrupole moments, and E2 transitions. Yrast and low-lying excited bands are found. The results demonstrate the possibility of well-developed rotational structure in NCCI calculations using a realistic nucleon-nucleon interaction.

  2. Water Power Calculator Temperature and Analog Input/Output Module Ambient Temperature Testing

    SciTech Connect (OSTI)

    Mark D. McKay

    2011-02-01

    Water Power Calculator Temperature and Analog input/output Module Ambient Temperature Testing A series of three ambient temperature tests were conducted for the Water Power Calculator development using the INL Calibration Laboratory’s Tenney Environmental Chamber. The ambient temperature test results demonstrate that the Moore Industries Temperature Input Modules, Analog Input Module and Analog Output Module, ambient temperature response meet or exceed the manufactures specifications

  3. Development of Continuous-Energy Eigenvalue Sensitivity Coefficient Calculation Methods in the Shift Monte Carlo Code

    SciTech Connect (OSTI)

    Perfetti, Christopher M [ORNL] [ORNL; Martin, William R [University of Michigan] [University of Michigan; Rearden, Bradley T [ORNL] [ORNL; Williams, Mark L [ORNL] [ORNL

    2012-01-01

    Three methods for calculating continuous-energy eigenvalue sensitivity coefficients were developed and implemented into the SHIFT Monte Carlo code within the Scale code package. The methods were used for several simple test problems and were evaluated in terms of speed, accuracy, efficiency, and memory requirements. A promising new method for calculating eigenvalue sensitivity coefficients, known as the CLUTCH method, was developed and produced accurate sensitivity coefficients with figures of merit that were several orders of magnitude larger than those from existing methods.

  4. Relativistic configuration-interaction calculation of $K\\alpha$ transition energies in beryllium-like iron

    E-Print Network [OSTI]

    Yerokhin, V A; Fritzsche, S

    2014-01-01

    We perform relativistic configuration-interaction calculations of the energy levels of the low-lying and core-excited states of beryllium-like iron, Fe$^{22+}$. The results include the QED contributions calculated by two different methods, the model QED operator approach and the screening-potential approach. The uncertainties of theoretical energies are estimated systematically. The predicted wavelengths of the K\\alpha transitions in beryllium-like iron improve previous theoretical results and compare favorably with the experimental data.

  5. A probabilistic approach to calculating AC induction levels on power line collocated pipelines

    SciTech Connect (OSTI)

    Dabkowski, J. [Electro Sciences, Inc., Crystal Lake, IL (United States)

    1995-12-01

    For calculating induced voltage levels on pipelines paralleling overhead power lines available computational methods assume that the line circuit currents are balanced, i.e., equal. In this paper probabilistic computational methods are used to calculate induction levels for the more realistic assumption that the line currents carry a small randomly fluctuating component, and therefore, are unbalanced. Results show that limiting consideration to the balanced currents case can result in substantially underestimated induced voltage levels on the pipeline.

  6. ELEN$4511 POWER$SYSTEMS$ANALYSIS$FINALPROJECT! ! Electric!Vehicles!Charging!Load!Calculations!based!on! !

    E-Print Network [OSTI]

    Lavaei, Javad

    !shifting!role!into!full!play.! ! In!my!project,!starting!from!the!development!status!and!trends!of!electric!vehicles,! analyze!developing!countries'!electric!charging!load!calculation!methods!under!the!charging!mode,!and! calculate!and!analyze!developing!countries'!future!electric!vehicle!charging!load.! ! Also,!in!my!project!the!reliability!and!energy!efficiency!of!power!system,!to! build!the!electric!cars!charging!model,!to!develop!appropriate!charging!strategies! for!users!and!to

  7. Comparison of TRAC-BF1 calculations with the LaSalle 2 instability event

    SciTech Connect (OSTI)

    Larson, J.R.

    1993-05-01

    In March of 1988 the LaSalle 2 BWR, while at about 85 percent power, was exposed to a loss of both recirculation pumps providing drive flow to the jet pumps. Within a few minutes the reactor power began to oscillate, resulting in an overpower scram. This report presents results of calculations performed with the TRAC-BF1 code to assess the capability of the code to calculate the observed behavior of the LaSalle plant during the event.

  8. Emergency Doses (ED) - Revision 3: A calculator code for environmental dose computations

    SciTech Connect (OSTI)

    Rittmann, P.D.

    1990-12-01

    The calculator program ED (Emergency Doses) was developed from several HP-41CV calculator programs documented in the report Seven Health Physics Calculator Programs for the HP-41CV, RHO-HS-ST-5P (Rittman 1984). The program was developed to enable estimates of offsite impacts more rapidly and reliably than was possible with the software available for emergency response at that time. The ED - Revision 3, documented in this report, revises the inhalation dose model to match that of ICRP 30, and adds the simple estimates for air concentration downwind from a chemical release. In addition, the method for calculating the Pasquill dispersion parameters was revised to match the GENII code within the limitations of a hand-held calculator (e.g., plume rise and building wake effects are not included). The summary report generator for printed output, which had been present in the code from the original version, was eliminated in Revision 3 to make room for the dispersion model, the chemical release portion, and the methods of looping back to an input menu until there is no further no change. This program runs on the Hewlett-Packard programmable calculators known as the HP-41CV and the HP-41CX. The documentation for ED - Revision 3 includes a guide for users, sample problems, detailed verification tests and results, model descriptions, code description (with program listing), and independent peer review. This software is intended to be used by individuals with some training in the use of air transport models. There are some user inputs that require intelligent application of the model to the actual conditions of the accident. The results calculated using ED - Revision 3 are only correct to the extent allowed by the mathematical models. 9 refs., 36 tabs.

  9. Application of RAD-BCG calculator to Hanford's 300 area shoreline characterization dataset

    SciTech Connect (OSTI)

    Antonio, Ernest J.; Poston, Ted M.; Tiller, Brett L.; Patton, Gene W.

    2003-07-01

    Abstract. In 2001, a multi-agency study was conducted to characterize potential environmental effects from radiological and chemical contaminants on the near-shore environment of the Columbia River at the 300 Area of the U.S. Department of Energy’s Hanford Site. Historically, the 300 Area was the location of nuclear fuel fabrication and was the main location for research and development activities from the 1940s until the late 1980s. During past waste handling practices uranium, copper, and other heavy metals were routed to liquid waste streams and ponds near the Columbia River shoreline. The Washington State Department of Health and the Pacific Northwest National Laboratory’s Surface Environmental Surveillance Project sampled various environmental components including river water, riverbank spring water, sediment, fishes, crustaceans, bivalve mollusks, aquatic insects, riparian vegetation, small mammals, and terrestrial invertebrates for analyses of radiological and chemical constituents. The radiological analysis results for water and sediment were used as initial input into the RAD-BCG Calculator. The RAD-BCG Calculator, a computer program that uses an Excel® spreadsheet and Visual Basic® software, showed that maximum radionuclide concentrations measured in water and sediment were lower than the initial screening criteria for concentrations to produce dose rates at existing or proposed limits. Radionuclide concentrations measured in biota samples were used to calculate site-specific bioaccumulation coefficients (Biv) to test the utility of the RAD-BCG-Calculator’s site-specific screening phase. To further evaluate site-specific effects, the default Relative Biological Effect (RBE) for internal alpha particle emissions was reduced by half and the program’s kinetic/allometric calculation approach was initiated. The subsequent calculations showed the initial RAD-BCG Calculator results to be conservative, which is appropriate for screening purposes.

  10. Development of Subspace-based Hybrid Monte Carlo-Deterministric Algorithms for Reactor Physics Calculations

    SciTech Connect (OSTI)

    Abdel-Khalik, Hany S.; Zhang, Qiong

    2014-05-20

    The development of hybrid Monte-Carlo-Deterministic (MC-DT) approaches, taking place over the past few decades, have primarily focused on shielding and detection applications where the analysis requires a small number of responses, i.e. at the detector locations(s). This work further develops a recently introduced global variance reduction approach, denoted by the SUBSPACE approach is designed to allow the use of MC simulation, currently limited to benchmarking calculations, for routine engineering calculations. By way of demonstration, the SUBSPACE approach is applied to assembly level calculations used to generate the few-group homogenized cross-sections. These models are typically expensive and need to be executed in the order of 103 - 105 times to properly characterize the few-group cross-sections for downstream core-wide calculations. Applicability to k-eigenvalue core-wide models is also demonstrated in this work. Given the favorable results obtained in this work, we believe the applicability of the MC method for reactor analysis calculations could be realized in the near future.

  11. A new generation of satellite based solar irradiance calculation schemes R. W. Mueller, D. Heinemann, C. Hoyer & R. Kuhlemann

    E-Print Network [OSTI]

    Heinemann, Detlev

    A new generation of satellite based solar irradiance calculation schemes R. W. Mueller, D. Piernavieja Instituto Tecnologico de Canarias, Spain Keywords: radiative transfer, solar irradiance, MSG irradiance calculation scheme, including the functional treatment of the diurnal variation of the solar

  12. Building Technologies Program: Tax Deduction Qualified Software- Owens Corning Commercial Energy Calculator (OC-CEC) version 1.1

    Broader source: Energy.gov [DOE]

    Provides required documentation that Owens Corning Commercial Energy Calculator (OC-CEC) version 1.1 meets Internal Revenue Code §179D, Notice 2006-52, dated June 2, 2006, for calculating commercial building energy and power cost savings.

  13. Effect of tensile strain on the electronic structure of Ge: A first-principles calculation

    SciTech Connect (OSTI)

    Liu, Li [Key Laboratory for Microstructures and Institute of Materials Science, Shanghai University, Shanghai 200072 (China); State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050 (China); Zhang, Miao; Di, Zengfeng, E-mail: zfdi@mail.sim.ac.cn, E-mail: shijin.zhao@shu.edu.cn [State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050 (China); Hu, Lijuan; Zhao, Shi-Jin, E-mail: zfdi@mail.sim.ac.cn, E-mail: shijin.zhao@shu.edu.cn [Key Laboratory for Microstructures and Institute of Materials Science, Shanghai University, Shanghai 200072 (China)

    2014-09-21

    Taking the change of L-point conduction band valley degeneracy under strain into consideration, we investigate the effect of biaxially tensile strain (parallel to the (001), (110), and (111) planes) and uniaxially tensile strain (along the [001], [110], and [111] directions) on the electronic structure of Ge using density functional theory calculations. Our calculation shows that biaxial tension parallel to (001) is the most efficient way to transform Ge into a direct bandgap material among all tensile strains considered. [111]-tension is the best choice among all uniaxial approaches for an indirect- to direct-bandgap transition of Ge. The calculation results, which are further elaborated by bond-orbital approximation, provide a useful guidance on the optical applications of Ge through strain engineering.

  14. Calculation of the thermodynamic properties of fuel-vapor species from spectroscopic data

    SciTech Connect (OSTI)

    Green, D.W.

    1980-09-01

    Measured spectroscopic data, estimated molecular parameters, and a densty-of-states model for electronic structure have been used to calculate thermodynamic functions for gaseous ThO, ThO/sub 2/, UO, UO/sub 2/, UO/sub 3/, PuO, and PuO/sub 2/. Various methods for estimating parameters have been considered and numerically evaluated. The sensitivity of the calculated thermodynamic functions to molecular parameters has been examined quantitatively. New values of the standard enthalpies of formation at 298.15/sup 0/K have been derived from the best available ..delta..G/sup 0//sub f/ equations and the calculated thermodynamic functions. Estimates of the uncertainties have been made for measured and estimated data as well as for various mathematical and physical approximations. Tables of the thermodynamic functions to 6000/sup 0/K are recommended for gaseous thorium, uranium, and plutonium oxides.

  15. Calculation of the Electroelastic Green's Function of the Hexagonal Infinite Medium

    E-Print Network [OSTI]

    Thomas Michelitsch

    2015-03-10

    The electroelastic 4 $\\times$ 4 Green's function of a piezoelectric hexagonal (transversely isotropic) infinitely extended medium is calculated explicitly in closed compact form (eqs. (73) ff. and (88) ff., respectively) by using residue calculation. The results can also be derived from Fredholm's method [2]. In the case of vanishing piezoelectric coupling the derived Green's function coincides with two well known results: Kr{\\"o}ner 's expressions for the elastic Green's function tensor [4] is reproduced and the electric part then coincides with the electric potential (solution of Poisson equation) which is caused by a unit point charge. The obtained electroelastic Green's function is useful for the calculation of the electroelastic Eshelby tensor [16].

  16. Efficient algorithms for semiclassical instanton calculations based on discretized path integrals

    SciTech Connect (OSTI)

    Kawatsu, Tsutomu, E-mail: kawatsu@fukui.kyoto-u.ac.jp, E-mail: smiura@mail.kanazawa-u.ac.jp [Institute for Molecular Science, National Institute of Natural Science, 38 Nishigonaka, Myodaiji, Okazaki 222-8585 (Japan); School of Mathematics and Physics, Kanazawa University, Kanazawa 920-1192 (Japan); Miura, Shinichi, E-mail: kawatsu@fukui.kyoto-u.ac.jp, E-mail: smiura@mail.kanazawa-u.ac.jp [School of Mathematics and Physics, Kanazawa University, Kanazawa 920-1192 (Japan)

    2014-07-14

    Path integral instanton method is a promising way to calculate the tunneling splitting of energies for degenerated two state systems. In order to calculate the tunneling splitting, we need to take the zero temperature limit, or the limit of infinite imaginary time duration. In the method developed by Richardson and Althorpe [J. Chem. Phys. 134, 054109 (2011)], the limit is simply replaced by the sufficiently long imaginary time. In the present study, we have developed a new formula of the tunneling splitting based on the discretized path integrals to take the limit analytically. We have applied our new formula to model systems, and found that this approach can significantly reduce the computational cost and gain the numerical accuracy. We then developed the method combined with the electronic structure calculations to obtain the accurate interatomic potential on the fly. We present an application of our ab initio instanton method to the ammonia umbrella flip motion.

  17. RESRAD for Radiological Risk Assessment. Comparison with EPA CERCLA Tools - PRG and DCC Calculators

    SciTech Connect (OSTI)

    Yu, C.; Cheng, J. -J.; Kamboj, S.

    2015-07-01

    The purpose of this report is two-fold. First, the risk assessment methodology for both RESRAD and the EPA’s tools is reviewed. This includes a review of the EPA’s justification for 2 using a dose-to-risk conversion factor to reduce the dose-based protective ARAR from 15 to 12 mrem/yr. Second, the models and parameters used in RESRAD and the EPA PRG and DCC Calculators are compared in detail, and the results are summarized and discussed. Although there are suites of software tools in the RESRAD family of codes and the EPA Calculators, the scope of this report is limited to the RESRAD (onsite) code for soil contamination and the EPA’s PRG and DCC Calculators also for soil contamination.

  18. Improved Coefficient Calculator for the California Energy Commission 6 Parameter Photovoltaic Module Model

    SciTech Connect (OSTI)

    Dobos, A. P.

    2012-05-01

    This paper describes an improved algorithm for calculating the six parameters required by the California Energy Commission (CEC) photovoltaic (PV) Calculator module model. Rebate applications in California require results from the CEC PV model, and thus depend on an up-to-date database of module characteristics. Currently, adding new modules to the database requires calculating operational coefficients using a general purpose equation solver - a cumbersome process for the 300+ modules added on average every month. The combination of empirical regressions and heuristic methods presented herein achieve automated convergence for 99.87% of the 5487 modules in the CEC database and greatly enhance the accuracy and efficiency by which new modules can be characterized and approved for use. The added robustness also permits general purpose use of the CEC/6 parameter module model by modelers and system analysts when standard module specifications are known, even if the module does not exist in a preprocessed database.

  19. Comparison of Spectroscopic Data with Cluster Calculations of Plutonium, Plutonium Dioxide and Uranium Dioxide

    SciTech Connect (OSTI)

    Tobin, J G; Yu, S W; Chung, B W; Ryzhkov, M V; Mirmelstein, A

    2012-05-15

    Using spectroscopic data produced in the experimental investigations of bulk systems, including X-Ray Absorption Spectroscopy (XAS), Photoelectron Spectroscopy (PES) and Bremstrahlung Isochromat Spectroscopy (BIS), the theoretical results within for UO{sub 2}{sup 6}, PuO{sub 2}{sup 6} and Pu{sup 7} clusters have been evaluated. The calculations of the electronic structure of the clusters have been performed within the framework of the Relativistic Discrete-Variational Method (RDV). The comparisons between the LLNL experimental data and the Russian calculations are quite favorable. The cluster calculations may represent a new and useful avenue to address unresolved questions within the field of actinide electron structure, particularly that of Pu. Observation of the changes in the Pu electronic structure as a function of size suggests interesting implications for bulk Pu electronic structure.

  20. Calculation of the molecular integrals with the range-separated correlation factor

    E-Print Network [OSTI]

    Micha? Silkowski; Micha? Lesiuk; Robert Moszynski

    2015-04-13

    Explicitly correlated quantum chemical calculations require calculations of five types of molecular integrals beyond the standard electron repulsion integrals. We present a novel scheme, which utilises general ideas of the McMurchie-Davidson technique, to compute these integrals when the so-called \\range-separated" correlation factor is used. This correlation factor combines the well-known short range behaviour, resulting from the electronic cusp condition, with the exact long-range asymptotics found for the helium atom [M. Lesiuk, B. Jeziorski, and R. Moszynski, J. Chem. Phys. $\\textbf{139}$, 134102 (2013)]. Almost all steps of the presented procedure are formulated recursively, so that an efficient implementation and control of the precision are possible. Additionally, the present formulation is very flexible and general, and it allows for use of an arbitrary correlation factor in the electronic structure calculations with minor or no changes.

  1. Calculating a checksum with inactive networking components in a computing system

    DOE Patents [OSTI]

    Aho, Michael E; Chen, Dong; Eisley, Noel A; Gooding, Thomas M; Heidelberger, Philip; Tauferner, Andrew T

    2014-12-16

    Calculating a checksum utilizing inactive networking components in a computing system, including: identifying, by a checksum distribution manager, an inactive networking component, wherein the inactive networking component includes a checksum calculation engine for computing a checksum; sending, to the inactive networking component by the checksum distribution manager, metadata describing a block of data to be transmitted by an active networking component; calculating, by the inactive networking component, a checksum for the block of data; transmitting, to the checksum distribution manager from the inactive networking component, the checksum for the block of data; and sending, by the active networking component, a data communications message that includes the block of data and the checksum for the block of data.

  2. Quantitative assessment of electrostatic embedding in Density Functional Theory calculations of biomolecular systems

    SciTech Connect (OSTI)

    Fattebert, J; Law, R J; Bennion, B; Lau, E Y; Schwegler, E; Lightstone, F C

    2009-04-24

    We evaluate the accuracy of density functional theory quantum calculations of biomolecular subsystems using a simple electrostatic embedding scheme. Our scheme is based on dividing the system of interest into a primary and secondary subsystem. A finite difference discretization of the Kohn-Sham equations is used for the primary subsystem, while its electrostatic environment is modeled with a simple one-electron potential. Force-field atomic partial charges are used to generate smeared Gaussian charge densities and to model the secondary subsystem. We illustrate the utility of this approach with calculations of truncated dipeptide chains. We analyze quantitatively the accuracy of this approach by calculating atomic forces and comparing results with fullQMcalculations. The impact of the choice made in terminating dangling bonds at the frontier of the QM region is also investigated.

  3. Faddeev and Glauber Calculations at Intermediate Energies in a Model for n+d Scattering

    E-Print Network [OSTI]

    Ch. Elster; T. Lin; W. Gloeckle; S. Jeschonnek

    2008-05-14

    Obtaining cross sections for nuclear reactions at intermediate energies based on the Glauber formulation has a long tradition. Only recently the energy regime of a few hundred MeV has become accessible to ab-initio Faddeev calculations of three-body scattering. In order to go to higher energies, the Faddeev equation for three-body scattering is formulated and directly solved without employing a partial wave decomposition. In the simplest form the Faddeev equation for interacting scalar particles is a three-dimensional integral equation in five variables, from which the total cross section, the cross sections for elastic scattering and breakup reactions, as well as differential cross sections are obtained. The same observables are calculated based on the Glauber formulation. The first order Glauber calculation and the Glauber rescattering corrections are compared in detail with the corresponding terms of the Faddeev multiple scattering series for projectile energies between 100 MeV and 2 GeV.

  4. Project W-320, 241-C-106 sluicing: Piping calculations. Volume 4

    SciTech Connect (OSTI)

    Bailey, J.W.

    1998-07-24

    This supporting document has been prepared to make the FDNW calculations for Project W-320 readily retrievable. The objective of this calculation is to perform the structural analysis of the Pipe Supports designed for Slurry and Supernate transfer pipe lines in order to meet the requirements of applicable ASME codes. The pipe support design loads are obtained from the piping stress calculations W320-27-I-4 and W320-27-I-5. These loads are the total summation of the gravity, pressure, thermal and seismic loads. Since standard typical designs are used for each type of pipe support such as Y-Stop, Guide and Anchors, each type of support is evaluated for the maximum loads to which this type of supports are subjected. These loads are obtained from the AutoPipe analysis and used to check the structural adequacy of these supports.

  5. TOF-Brho Mass Measurements of Very Exotic Nuclides for Astrophysical Calculations at the NSCL

    E-Print Network [OSTI]

    M Matos; A Estrade; M Amthor; A Aprahamian; D Bazin; A Becerril; T Elliot; D Galaviz; A Gade; S Gupta; G Lorusso; F Montes; J Pereira; M Portillo; A M Rogers; H Schatz; D Shapira; E Smith; A Stolz; M Wallace

    2007-07-01

    Atomic masses play a crucial role in many nuclear astrophysics calculations. The lack of experimental values for relevant exotic nuclides triggered a rapid development of new mass measurement devices around the world. The Time-of-Flight (TOF) mass measurements offer a complementary technique to the most precise one, Penning trap measurements, the latter being limited by the rate and half-lives of the ions of interest. The NSCL facility provides a well-suited infrastructure for TOF mass measurements of very exotic nuclei. At this facility, we have recently implemented a TOF-Brho technique and performed mass measurements of neutron-rich nuclides in the Fe region, important for r-process calculations and for calculations of processes occurring in the crust of accreting neutron stars.

  6. A new approach to calculate the transport matrix in RF cavities

    SciTech Connect (OSTI)

    Eidelman, Yu.; Mokhov, N.; Nagaitsev, S.; Solyak, N.; /Fermilab

    2011-03-01

    A realistic approach to calculate the transport matrix in RF cavities is developed. It is based on joint solution of equations of longitudinal and transverse motion of a charged particle in an electromagnetic field of the linac. This field is a given by distribution (measured or calculated) of the component of the longitudinal electric field on the axis of the linac. New approach is compared with other matrix methods to solve the same problem. The comparison with code ASTRA has been carried out. Complete agreement for tracking results for a TESLA-type cavity is achieved. A corresponding algorithm will be implemented into the MARS15 code. A realistic approach to calculate the transport matrix in RF cavities is developed. Complete agreement for tracking results with existed code ASTRA is achieved. New algorithm will be implemented into MARS15 code.

  7. Thermoelectric properties of AgSbTe? from first-principles calculations

    SciTech Connect (OSTI)

    Rezaei, Nafiseh; Akbarzadeh, Hadi; Hashemifar, S. Javad

    2014-09-14

    The structural, electronic, and transport properties of AgSbTe? are studied by using full-relativistic first-principles electronic structure calculation and semiclassical description of transport parameters. The results indicate that, within various exchange-correlation functionals, the cubic Fd3?m and trigonal R3?m structures of AgSbTe? are more stable than two other considered structures. The computed Seebeck coefficients at different values of the band gap and carrier concentration are accurately compared with the available experimental data to speculate a band gap of about 0.1–0.35 eV for AgSbTe? compound, in agreement with our calculated electronic structure within the hybrid HSE (Heyd-Scuseria-Ernzerhof) functional. By calculating the semiclassical Seebeck coefficient, electrical conductivity, and electronic part of thermal conductivity, we present the theoretical upper limit of the thermoelectric figure of merit of AgSbTe? as a function of temperature and carrier concentration.

  8. New Optical Evaluation Approach for Parabolic Trough Collectors: First-Principle OPTical Intercept Calculation

    SciTech Connect (OSTI)

    Zhu, G.; Lewandowski, A.

    2012-11-01

    A new analytical method -- First-principle OPTical Intercept Calculation (FirstOPTIC) -- is presented here for optical evaluation of trough collectors. It employs first-principle optical treatment of collector optical error sources and derives analytical mathematical formulae to calculate the intercept factor of a trough collector. A suite of MATLAB code is developed for FirstOPTIC and validated against theoretical/numerical solutions and ray-tracing results. It is shown that FirstOPTIC can provide fast and accurate calculation of intercept factors of trough collectors. The method makes it possible to carry out fast evaluation of trough collectors for design purposes. The FirstOPTIC techniques and analysis may be naturally extended to other types of CSP technologies such as linear-Fresnel collectors and central-receiver towers.

  9. Calculations Pertaining to the Design ofa Prebuncher fora 150-MeV electron Linear Accelerator. 3. Comparisons with Experimental Data

    E-Print Network [OSTI]

    Alsmiller, R G Jr; Lewis, T A

    1985-01-01

    Calculations Pertaining to the Design ofa Prebuncher fora 150-MeV electron Linear Accelerator. 3. Comparisons with Experimental Data

  10. Automatic Generation of a JET 3D Neutronics Model from CAD Geometry Data for Monte Carlo Calculations

    E-Print Network [OSTI]

    Automatic Generation of a JET 3D Neutronics Model from CAD Geometry Data for Monte Carlo Calculations

  11. Job and Economic Development Impact (JEDI) Model: A User-Friendly Tool to Calculate Economic Impacts from Wind Projects

    SciTech Connect (OSTI)

    None

    2009-02-26

    Brochure on the Jobs and Economic Development Impact (JEDI) Model for calculating the economic impacts of wind development.

  12. APPLICATION OF THE METHOD OF INTEGRAL RELATIONS TO THE CALCULATION OF TWO-DIMENSIONAL INCOMPRESSIBLE TURBULENT BOUNDARY LAYER

    E-Print Network [OSTI]

    Yeung, W.-S.

    2013-01-01

    calculations, two major methods have been employed: method and the differential method. the so-called integral

  13. Calculation of the dose rate and air ionisation from radioactive fallout deposited at Chilton, Oxon (1951 to 1977)

    E-Print Network [OSTI]

    Gibson, J A B

    1978-01-01

    Calculation of the dose rate and air ionisation from radioactive fallout deposited at Chilton, Oxon (1951 to 1977)

  14. Application of wavelet scaling function expansion continuous-energy resonance calculation method to MOX fuel problem

    SciTech Connect (OSTI)

    Yang, W.; Wu, H.; Cao, L.

    2012-07-01

    More and more MOX fuels are used in all over the world in the past several decades. Compared with UO{sub 2} fuel, it contains some new features. For example, the neutron spectrum is harder and more resonance interference effects within the resonance energy range are introduced because of more resonant nuclides contained in the MOX fuel. In this paper, the wavelets scaling function expansion method is applied to study the resonance behavior of plutonium isotopes within MOX fuel. Wavelets scaling function expansion continuous-energy self-shielding method is developed recently. It has been validated and verified by comparison to Monte Carlo calculations. In this method, the continuous-energy cross-sections are utilized within resonance energy, which means that it's capable to solve problems with serious resonance interference effects without iteration calculations. Therefore, this method adapts to treat the MOX fuel resonance calculation problem natively. Furthermore, plutonium isotopes have fierce oscillations of total cross-section within thermal energy range, especially for {sup 240}Pu and {sup 242}Pu. To take thermal resonance effect of plutonium isotopes into consideration the wavelet scaling function expansion continuous-energy resonance calculation code WAVERESON is enhanced by applying the free gas scattering kernel to obtain the continuous-energy scattering source within thermal energy range (2.1 eV to 4.0 eV) contrasting against the resonance energy range in which the elastic scattering kernel is utilized. Finally, all of the calculation results of WAVERESON are compared with MCNP calculation. (authors)

  15. Fine-grid calculations for stellar electron and positron capture rates on Fe isotopes

    SciTech Connect (OSTI)

    Nabi, Jameel-Un; Tawfik, Abdel Nasser

    2013-03-15

    The acquisition of precise and reliable nuclear data is a prerequisite to success for stellar evolution and nucleosynthesis studies. Core-collapse simulators find it challenging to generate an explosion from the collapse of the core of massive stars. It is believed that a better understanding of the microphysics of core-collapse can lead to successful results. The weak interaction processes are able to trigger the collapse and control the lepton-to-baryon ratio (Y{sub e}) of the corematerial. It is suggested that the temporal variation of Y{sub e} within the core of a massive star has a pivotal role to play in the stellar evolution and a fine-tuning of this parameter at various stages of presupernova evolution is the key to generate an explosion. During the presupernova evolution of massive stars, isotopes of iron, mainly {sup 54-56}Fe, are considered to be key players in controlling Y{sub e} ratio via electron capture on these nuclides. Recently an improved microscopic calculation of weak-interaction-mediated rates for iron isotopes was introduced using the proton-neutron quasiparticle random-phase-approximation (pn-QRPA) theory. The pn-QRPA theory allows a microscopic state-by-state calculation of stellar capture rates which greatly increases the reliability of calculated rates. The results were suggestive of some fine-tuning of the Y{sub e} ratio during various phases of stellar evolution. Here we present for the first time the fine-grid calculation of the electron and positron capture rates on {sup 54-56}Fe. The sensitivity of the pn-QRPA calculated capture rates to the deformation parameter is also studied in this work. Core-collapse simulators may find this calculation suitable for interpolation purposes and for necessary incorporation in the stellar evolution codes.

  16. GUIDE TO CALCULATING TRANSPORT EFFICIENCY OF AEROSOLS IN OCCUPATIONAL AIR SAMPLING SYSTEMS

    SciTech Connect (OSTI)

    Hogue, M.; Hadlock, D.; Thompson, M.; Farfan, E.

    2013-11-12

    This report will present hand calculations for transport efficiency based on aspiration efficiency and particle deposition losses. Because the hand calculations become long and tedious, especially for lognormal distributions of aerosols, an R script (R 2011) will be provided for each element examined. Calculations are provided for the most common elements in a remote air sampling system, including a thin-walled probe in ambient air, straight tubing, bends and a sample housing. One popular alternative approach would be to put such calculations in a spreadsheet, a thorough version of which is shared by Paul Baron via the Aerocalc spreadsheet (Baron 2012). To provide greater transparency and to avoid common spreadsheet vulnerabilities to errors (Burns 2012), this report uses R. The particle size is based on the concept of activity median aerodynamic diameter (AMAD). The AMAD is a particle size in an aerosol where fifty percent of the activity in the aerosol is associated with particles of aerodynamic diameter greater than the AMAD. This concept allows for the simplification of transport efficiency calculations where all particles are treated as spheres with the density of water (1 g?cm-3). In reality, particle densities depend on the actual material involved. Particle geometries can be very complicated. Dynamic shape factors are provided by Hinds (Hinds 1999). Some example factors are: 1.00 for a sphere, 1.08 for a cube, 1.68 for a long cylinder (10 times as long as it is wide), 1.05 to 1.11 for bituminous coal, 1.57 for sand and 1.88 for talc. Revision 1 is made to correct an error in the original version of this report. The particle distributions are based on activity weighting of particles rather than based on the number of particles of each size. Therefore, the mass correction made in the original version is removed from the text and the calculations. Results affected by the change are updated.

  17. Calculation of semiconductor band gaps with the M06-L density functional Yan Zhao and Donald G. Truhlara

    E-Print Network [OSTI]

    Truhlar, Donald G

    .3,6,7 However, the computational cost for HF exchange in solid-state physics calculations is very indirect.24 In this paper we calculate the lowest excitation energy whether direct or in- direct by Eq. 1Calculation of semiconductor band gaps with the M06-L density functional Yan Zhao and Donald G

  18. Calculation of free-energy differences and potentials of mean force by a multi-energy gap method

    E-Print Network [OSTI]

    Weston, Ken

    Calculation of free-energy differences and potentials of mean force by a multi-energy gap method the convergence of free-energy calculations. It introduces a bias factor in Monte Carlo simulations or.e., the difference in energy function between two states, and is therefore specifically designed for calculating free-energy

  19. Analytic calculation of 1-jettiness in DIS at O (?s)

    SciTech Connect (OSTI)

    Kang, Daekyoung; Lee, Christopher; Stewart, Iain W.

    2014-11-24

    We present an analytic O(?s) calculation of cross sections in deep inelastic scattering (DIS) dependent on an event shape, 1-jettiness, that probes final states with one jet plus initial state radiation. This is the first entirely analytic calculation for a DIS event shape cross section at this order. We present results for the differential and cumulative 1-jettiness cross sections, and express both in terms of structure functions dependent not only on the usual DIS variables x, Q 2 but also on the 1-jettiness ?. Combined with previous results for log resummation, predictions are obtained over the entire range of the 1-jettiness distribution.

  20. Molecular mechanics calculations of five-membered and pseudo-four-membered rings 

    E-Print Network [OSTI]

    Cooper, Carol Rae

    1986-01-01

    . Jaan Laane Molecular mechanics calculations (MM2) were used to determine barriers to planarity and -pseudorotation in the five-membered rings, 1, 3-dioxolane and CsHsX, where X = CHz, CO, 0, S, SiHz. Energies for planar, twist (Cz) and bent (C... TO MODIFY EXiSTING MM2" FORCE FIELD VITA 76 92 ]01 109 122 128 132 134 134 138 146 163 166 LIST OF TABLES TABLE Page IH-1 Calculated components of steric energy for planar, C, and Cs conformations of cyclopentane. 20 III-2 Barriers...