Martian Radiation Environment: Model Calculations and Recent Measurements with "MARIE"

NASA Technical Reports Server (NTRS)

Saganti, P. B.; Cucinotta, F. A.; zeitlin, C. J.; Cleghorn, T. F.

2004-01-01

The Galactic Cosmic Ray spectra in Mars orbit were generated with the recently expanded HZETRN (High Z and Energy Transport) and QMSFRG (Quantum Multiple-Scattering theory of nuclear Fragmentation) model calculations. These model calculations are compared with the first eighteen months of measured data from the MARIE (Martian Radiation Environment Experiment) instrument onboard the 2001 Mars Odyssey spacecraft that is currently in Martian orbit. The dose rates observed by the MARIE instrument are within 10% of the model calculated predictions. Model calculations are compared with the MARIE measurements of dose, dose-equivalent values, along with the available particle flux distribution. Model calculated particle flux includes GCR elemental composition of atomic number, Z = 1-28 and mass number, A = 1-58. Particle flux calculations specific for the current MARIE mapping period are reviewed and presented.

Experiment-specific cosmic microwave background calculations made easier - Approximation formula for smoothed delta T/T windows

NASA Technical Reports Server (NTRS)

Gorski, Krzysztof M.

1993-01-01

Simple and easy to implement elementary function approximations are introduced to the spectral window functions needed in calculations of model predictions of the cosmic microwave backgrond (CMB) anisotropy. These approximations allow the investigator to obtain model delta T/T predictions in terms of single integrals over the power spectrum of cosmological perturbations and to avoid the necessity of performing the additional integrations. The high accuracy of these approximations is demonstrated here for the CDM theory-based calculations of the expected delta T/T signal in several experiments searching for the CMB anisotropy.

Using Financial Calculators in a Business Mathematics Course.

ERIC Educational Resources Information Center

Heller, William H.; Taylor, Monty B.

2000-01-01

Discusses the authors' experiences with integrating financial calculators into a business mathematics course. Presents a brief overview of the operation of financial calculators, reviews some of the more common models, discusses how to use the equation solver utility on other calculators to emulate a financial calculator, and explores the…

The early universe as a probe of new physics

NASA Astrophysics Data System (ADS)

Bird, Christopher Shane

The Standard Model of Particle Physics has been verified to unprecedented precision in the last few decades. However there are still phenomena in nature which cannot be explained, and as such new theories will be required. Since terrestrial experiments are limited in both the energy and precision that can be probed, new methods are required to search for signs of physics beyond the Standard Model. In this dissertation, I demonstrate how these theories can be probed by searching for remnants of their effects in the early Universe. In particular I focus on three possible extensions of the Standard Model: the addition of massive neutral particles as dark matter, the addition of charged massive particles, and the existence of higher dimensions. For each new model, I review the existing experimental bounds and the potential for discovering new physics in the next generation of experiments. For dark matter, I introduce six simple models which I have developed, and which involve a minimum amount of new physics, as well as reviewing one existing model of dark matter. For each model I calculate the latest constraints from astrophysics experiments, nuclear recoil experiments, and collider experiments. I also provide motivations for studying sub-GeV mass dark matter, and propose the possibility of searching for light WIMPs in the decay of B-mesons and other heavy particles. For charged massive relics, I introduce and review the recently proposed model of catalyzed Big Bang nucleosynthesis. In particular I review the production of 6Li by this mechanism, and calculate the abundance of 7Li after destruction of 7Be by charged relics. The result is that for certain natural relics CBBN is capable of removing tensions between the predicted and observed 6Li and 7Li abundances which are present in the standard model of BBN. For extra dimensions, I review the constraints on the ADD model from both astrophysics and collider experiments. I then calculate the constraints on this model from Big Bang nucleosynthesis in the early Universe. I also calculate the bounds on this model from Kaluza-Klein gravitons trapped in the galaxy which decay to electron-positron pairs, using the measured 511 keV gamma-ray flux. For each example of new physics, I find that remnants of the early Universe provide constraints on the models which are complementary to the existing constraints from colliders and other terrestrial experiments.

Constraining chameleon field theories using the GammeV afterglow experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Upadhye, A.; Steffen, J. H.; Weltman, A.

2010-01-01

The GammeV experiment has constrained the couplings of chameleon scalar fields to matter and photons. Here, we present a detailed calculation of the chameleon afterglow rate underlying these constraints. The dependence of GammeV constraints on various assumptions in the calculation is studied. We discuss the GammeV-CHameleon Afterglow SEarch, a second-generation GammeV experiment, which will improve upon GammeV in several major ways. Using our calculation of the chameleon afterglow rate, we forecast model-independent constraints achievable by GammeV-CHameleon Afterglow SEarch. We then apply these constraints to a variety of chameleon models, including quartic chameleons and chameleon dark energy models. The new experimentmore » will be able to probe a large region of parameter space that is beyond the reach of current tests, such as fifth force searches, constraints on the dimming of distant astrophysical objects, and bounds on the variation of the fine structure constant.« less

Towards an Integrated Model of the NIC Layered Implosions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jones, O S; Callahan, D A; Cerjan, C J

A detailed simulation-based model of the June 2011 National Ignition Campaign (NIC) cryogenic DT experiments is presented. The model is based on integrated hohlraum-capsule simulations that utilize the best available models for the hohlraum wall, ablator, and DT equations of state and opacities. The calculated radiation drive was adjusted by changing the input laser power to match the experimentally measured shock speeds, shock merger times, peak implosion velocity, and bangtime. The crossbeam energy transfer model was tuned to match the measured time-dependent symmetry. Mid-mode mix was included by directly modeling the ablator and ice surface perturbations up to mode 60.more » Simulated experimental values were extracted from the simulation and compared against the experiment. The model adjustments brought much of the simulated data into closer agreement with the experiment, with the notable exception of the measured yields, which were 15-45% of the calculated yields.« less

Chord length distributions interpretation using a polydispersed population: Modeling and experiments

NASA Astrophysics Data System (ADS)

Cameirao, A.; Le Ba, H.; Darbouret, M.; Herri, J.-M.; Peytavy, J.-L.; Glénat, P.

2012-03-01

Chord length distributions were measured during the crystallization of gas hydrates in a flow loop. The conditions on the flow loop were similar with the conditions in the marine pipelines. The flow loop was filled with water in oil emulsion and pressurized with methane (7 MPa) at low temperature (277 K). During crystallization water droplets crystallize and agglomerate. The CLD measures were interpreted in a preceding work [Le Ba et al., 2010] [1] by constructing random aggregates with known geometrical proprieties from a monodispersed population of droplets and calculating their CLD. Comparing calculated CLD with CLD from the experiment, the geometrical parameters: number of primary particles and fractal dimension of experimental aggregates are identified. However some differences remained between the experiment and the calculated CLD. In the present work the droplets population was considered polydispersed improving the comparison between the model and the experiment.

Calculation of Debye-Scherrer diffraction patterns from highly stressed polycrystalline materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

MacDonald, M. J., E-mail: macdonm@umich.edu; SLAC National Accelerator Laboratory, Menlo Park, California 94025; Vorberger, J.

2016-06-07

Calculations of Debye-Scherrer diffraction patterns from polycrystalline materials have typically been done in the limit of small deviatoric stresses. Although these methods are well suited for experiments conducted near hydrostatic conditions, more robust models are required to diagnose the large strain anisotropies present in dynamic compression experiments. A method to predict Debye-Scherrer diffraction patterns for arbitrary strains has been presented in the Voigt (iso-strain) limit [Higginbotham, J. Appl. Phys. 115, 174906 (2014)]. Here, we present a method to calculate Debye-Scherrer diffraction patterns from highly stressed polycrystalline samples in the Reuss (iso-stress) limit. This analysis uses elastic constants to calculate latticemore » strains for all initial crystallite orientations, enabling elastic anisotropy and sample texture effects to be modeled directly. The effects of probing geometry, deviatoric stresses, and sample texture are demonstrated and compared to Voigt limit predictions. An example of shock-compressed polycrystalline diamond is presented to illustrate how this model can be applied and demonstrates the importance of including material strength when interpreting diffraction in dynamic compression experiments.« less

3D Printing of Molecular Models with Calculated Geometries and p Orbital Isosurfaces

ERIC Educational Resources Information Center

Carroll, Felix A.; Blauch, David N.

2017-01-01

3D printing was used to prepare models of the calculated geometries of unsaturated organic structures. Incorporation of p orbital isosurfaces into the models enables students in introductory organic chemistry courses to have hands-on experience with the concept of orbital alignment in strained and unstrained p systems.

Pretest reference calculation for the 6. 1 meter (20 ft) wide drifts of the Geomechanical Evaluation (WIPP Room G in situ experiment)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Morgan, H.S.; Stone, C.M.

A pretest reference calculation for the Geomechanical Evaluation or Room G experiment is presented. The Geomechanical Evaluation is one of several large-scale in situ tests currently under construction near Carlsbad, New Mexico, at the site of the Waste Isolation Pilot Plant (WIPP). The Room G experiment consists of isolated, two-dimensional drifts with different room spans, an isolated drift intersection, and a wedge pillar. The primary purpose of the experiment is to provide data for validating computational modeling capabilities used in analyzing nuclear waste repositories in salt. The calculation presented here addresses only one portion of the test, namely isolated driftmore » configurations which are initially 6.1 m (20 ft) wide by 3.05 m (10 ft) high. The Geomechanical Evaluation is heavily instrumented for monitoring deformations due to creep of the salt. Data from the experiment are not available at the present time, but the measurements for Room G will eventually be compared to the results presented in this report to assess and improve structural modeling capabilities for the WIPP. The model used for this calculation represents the state of the art at the present time. A large number of plots are included since an appropriate result is presented for every gage location associated with the 6.1 m wide drifts. 53 refs., 53 figs., 3 tabs.« less

Windward Cooling: An Overlooked Factor in the Calculation of Wind Chill.

NASA Astrophysics Data System (ADS)

Osczevski, Randall J.

2000-12-01

Wind chill equivalent temperatures calculated from a recent vertical cylinder model of wind chill are several degrees colder than those calculated from a facial cooling model. The latter was based on experiments with a heated model of a face in a wind tunnel. Wind chill has sometimes been modeled as the overall heat transfer from the surface of a cylinder in cross flow, but such models average the cooling over the whole surface and thus minimize the effect of local cooling on the upwind side, particularly at low wind speeds. In this paper, a vertical cylinder model of wind chill has been modified so that just the cooling of its windward side is considered. Wind chill equivalent temperatures calculated with this new model compare favorably with those calculated by the facial cooling model.

Analysis of typical WWER-1000 severe accident scenarios

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sorokin, Yu.S.; Shchekoldin, V.V.; Borisov, L.N.

2004-07-01

At present in EDO 'Gidropress' there is a certain experience of performing the analyses of severe accidents of reactor plant with WWER with application of domestic and foreign codes. Important data were also obtained by the results of calculation modeling of integrated experiments with fuel assembly melting comprising a real fuel. Systematization and consideration of these data in development and assimilation of codes are extremely important in connection with large uncertainty still existing in understanding and adequate description of phenomenology of severe accidents. The presented report gives a comparison of analysis results of severe accidents of reactor plant with WWER-1000more » for two typical scenarios made by using American MELCOR code and the Russian RATEG/SVECHA/HEFEST code. The results of calculation modeling are compared using above codes with the data of experiment FPT1 with fuel assembly melting comprising a real fuel, which has been carried out at the facility Phebus (France). The obtained results are considered in the report from the viewpoint of: - adequacy of results of calculation modeling of separate phenomena during severe accidents of RP with WWER by using the above codes; - influence of uncertainties (degree of details of calculation models, choice of parameters of models etc.); - choice of those or other setup variables (options) in the used codes; - necessity of detailed modeling of processes and phenomena as applied to design justification of safety of RP with WWER. (authors)« less

Influence of atomic kinetics in the simulation of plasma microscopic properties and thermal instabilities for radiative bow shock experiments.

PubMed

Espinosa, G; Rodríguez, R; Gil, J M; Suzuki-Vidal, F; Lebedev, S V; Ciardi, A; Rubiano, J G; Martel, P

2017-03-01

Numerical simulations of laboratory astrophysics experiments on plasma flows require plasma microscopic properties that are obtained by means of an atomic kinetic model. This fact implies a careful choice of the most suitable model for the experiment under analysis. Otherwise, the calculations could lead to inaccurate results and inappropriate conclusions. First, a study of the validity of the local thermodynamic equilibrium in the calculation of the average ionization, mean radiative properties, and cooling times of argon plasmas in a range of plasma conditions of interest in laboratory astrophysics experiments on radiative shocks is performed in this work. In the second part, we have made an analysis of the influence of the atomic kinetic model used to calculate plasma microscopic properties of experiments carried out on magpie on radiative bow shocks propagating in argon. The models considered were developed assuming both local and nonlocal thermodynamic equilibrium and, for the latter situation, we have considered in the kinetic model different effects such as external radiation field and plasma mixture. The microscopic properties studied were the average ionization, the charge state distributions, the monochromatic opacities and emissivities, the Planck mean opacity, and the radiative power loss. The microscopic study was made as a postprocess of a radiative-hydrodynamic simulation of the experiment. We have also performed a theoretical analysis of the influence of these atomic kinetic models in the criteria for the onset possibility of thermal instabilities due to radiative cooling in those experiments in which small structures were experimentally observed in the bow shock that could be due to this kind of instability.

Influence of atomic kinetics in the simulation of plasma microscopic properties and thermal instabilities for radiative bow shock experiments

NASA Astrophysics Data System (ADS)

Espinosa, G.; Rodríguez, R.; Gil, J. M.; Suzuki-Vidal, F.; Lebedev, S. V.; Ciardi, A.; Rubiano, J. G.; Martel, P.

2017-03-01

Numerical simulations of laboratory astrophysics experiments on plasma flows require plasma microscopic properties that are obtained by means of an atomic kinetic model. This fact implies a careful choice of the most suitable model for the experiment under analysis. Otherwise, the calculations could lead to inaccurate results and inappropriate conclusions. First, a study of the validity of the local thermodynamic equilibrium in the calculation of the average ionization, mean radiative properties, and cooling times of argon plasmas in a range of plasma conditions of interest in laboratory astrophysics experiments on radiative shocks is performed in this work. In the second part, we have made an analysis of the influence of the atomic kinetic model used to calculate plasma microscopic properties of experiments carried out on magpie on radiative bow shocks propagating in argon. The models considered were developed assuming both local and nonlocal thermodynamic equilibrium and, for the latter situation, we have considered in the kinetic model different effects such as external radiation field and plasma mixture. The microscopic properties studied were the average ionization, the charge state distributions, the monochromatic opacities and emissivities, the Planck mean opacity, and the radiative power loss. The microscopic study was made as a postprocess of a radiative-hydrodynamic simulation of the experiment. We have also performed a theoretical analysis of the influence of these atomic kinetic models in the criteria for the onset possibility of thermal instabilities due to radiative cooling in those experiments in which small structures were experimentally observed in the bow shock that could be due to this kind of instability.

Analysis of space radiation exposure levels at different shielding configurations by ray-tracing dose estimation method

NASA Astrophysics Data System (ADS)

Kartashov, Dmitry; Shurshakov, Vyacheslav

2018-03-01

A ray-tracing method to calculate radiation exposure levels of astronauts at different spacecraft shielding configurations has been developed. The method uses simplified shielding geometry models of the spacecraft compartments together with depth-dose curves. The depth-dose curves can be obtained with different space radiation environment models and radiation transport codes. The spacecraft shielding configurations are described by a set of geometry objects. To calculate the shielding probability functions for each object its surface is composed from a set of the disjoint adjacent triangles that fully cover the surface. Such description can be applied for any complex shape objects. The method is applied to the space experiment MATROSHKA-R modeling conditions. The experiment has been carried out onboard the ISS from 2004 to 2016. Dose measurements were realized in the ISS compartments with anthropomorphic and spherical phantoms, and the protective curtain facility that provides an additional shielding on the crew cabin wall. The space ionizing radiation dose distributions in tissue-equivalent spherical and anthropomorphic phantoms and for an additional shielding installed in the compartment are calculated. There is agreement within accuracy of about 15% between the data obtained in the experiment and calculated ones. Thus the calculation method used has been successfully verified with the MATROSHKA-R experiment data. The ray-tracing radiation dose calculation method can be recommended for estimation of dose distribution in astronaut body in different space station compartments and for estimation of the additional shielding efficiency, especially when exact compartment shielding geometry and the radiation environment for the planned mission are not known.

Study of the influence of the parameters of an experiment on the simulation of pole figures of polycrystalline materials using electron microscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Antonova, A. O., E-mail: aoantonova@mail.ru; Savyolova, T. I.

2016-05-15

A two-dimensional mathematical model of a polycrystalline sample and an experiment on electron backscattering diffraction (EBSD) is considered. The measurement parameters are taken to be the scanning step and threshold grain-boundary angle. Discrete pole figures for materials with hexagonal symmetry have been calculated based on the results of the model experiment. Discrete and smoothed (by the kernel method) pole figures of the model sample and the samples in the model experiment are compared using homogeneity criterion χ{sup 2}, an estimate of the pole figure maximum and its coordinate, a deviation of the pole figures of the model in the experimentmore » from the sample in the space of L{sub 1} measurable functions, and the RP-criterion for estimating the pole figure errors. Is is shown that the problem of calculating pole figures is ill-posed and their determination with respect to measurement parameters is not reliable.« less

LANDSAT-D MSS/TM tuned orbital jitter analysis model LDS900

NASA Technical Reports Server (NTRS)

Pollak, T. E.

1981-01-01

The final LANDSAT-D orbital dynamic math model (LSD900), comprised of all test validated substructures, was used to evaluate the jitter response of the MSS/TM experiments. A dynamic forced response analysis was performed at both the MSS and TM locations on all structural modes considered (thru 200 Hz). The analysis determined the roll angular response of the MSS/TM experiments to improve excitation generated by component operation. Cross axis and cross experiment responses were also calculated. The excitations were analytically represented by seven and nine term Fourier series approximations, for the MSS and TM experiment respectively, which enabled linear harmonic solution techniques to be applied to response calculations. Single worst case jitter was estimated by variations of the eigenvalue spectrum of model LSD 900. The probability of any worst case mode occurrence was investigated.

Adaptation to life in aeolian sand: how the sandfish lizard, Scincus scincus, prevents sand particles from entering its lungs.

PubMed

Stadler, Anna T; Vihar, Boštjan; Günther, Mathias; Huemer, Michaela; Riedl, Martin; Shamiyeh, Stephanie; Mayrhofer, Bernhard; Böhme, Wolfgang; Baumgartner, Werner

2016-11-15

The sandfish lizard, Scincus scincus (Squamata: Scincidae), spends nearly its whole life in aeolian sand and only comes to the surface for foraging, defecating and mating. It is not yet understood how the animal can respire without sand particles entering its respiratory organs when buried under thick layers of sand. In this work, we integrated biological studies, computational calculations and physical experiments to understand this phenomenon. We present a 3D model of the upper respiratory system based on a detailed histological analysis. A 3D-printed version of this model was used in combination with characteristic ventilation patterns for computational calculations and fluid mechanics experiments. By calculating the velocity field, we identified a sharp decrease in velocity in the anterior part of the nasal cavity where mucus and cilia are present. The experiments with the 3D-printed model validate the calculations: particles, if present, were found only in the same area as suggested by the calculations. We postulate that the sandfish has an aerodynamic filtering system; more specifically, that the characteristic morphology of the respiratory channel coupled with specific ventilation patterns prevent particles from entering the lungs. © 2016. Published by The Company of Biologists Ltd.

Springback Mechanism Analysis and Experiments on Robotic Bending of Rectangular Orthodontic Archwire

NASA Astrophysics Data System (ADS)

Jiang, Jin-Gang; Han, Ying-Shuai; Zhang, Yong-De; Liu, Yan-Jv; Wang, Zhao; Liu, Yi

2017-11-01

Fixed-appliance technology is the most common and effective malocclusion orthodontic treatment method, and its key step is the bending of orthodontic archwire. The springback of archwire did not consider the movement of the stress-strain-neutral layer. To solve this problem, a springback calculation model for rectangular orthodontic archwire is proposed. A bending springback experiment is conducted using an orthodontic archwire bending springback measurement device. The springback experimental results show that the theoretical calculation results using the proposed model coincide better with the experimental testing results than when movement of the stress-strain-neutral layer was not considered. A bending experiment with rectangular orthodontic archwire is conducted using a robotic orthodontic archwire bending system. The patient expriment result show that the maximum and minimum error ratios of formed orthodontic archwire parameters are 22.46% and 10.23% without considering springback and are decreased to 11.35% and 6.13% using the proposed model. The proposed springback calculation model, which considers the movement of the stress-strain-neutral layer, greatly improves the orthodontic archwire bending precision.

Comparison of experiment with calculations using curvature-corrected zero and two equation turbulence models for a two-dimensional U-duct

NASA Astrophysics Data System (ADS)

Monson, D. J.; Seegmiller, H. L.; McConnaughey, P. K.

1990-06-01

In this paper experimental measurements are compared with Navier-Stokes calculations using seven different turbulence models for the internal flow in a two-dimensional U-duct. The configuration is representative of many internal flows of engineering interst that experience strong curvature. In an effort to improve agreement, this paper tests several versions of the two-equation k-epsilon turbulence model including the standard version, an extended version with a production range time scale, and a version that includes curvature time scales. Each is tested in its high and low Reynolds number formulations. Calculations using these new models and the original mixing length model are compared here with measurements of mean and turbulence velocities, static pressure and skin friction in the U-duct at two Reynolds numbers. The comparisons show that only the low Reynolds number version of the extended k-epsilon model does a reasonable job of predicting the important features of this flow at both Reynolds numbers tested.

Modeling the Secondary Drying Stage of Freeze Drying: Development and Validation of an Excel-Based Model.

PubMed

Sahni, Ekneet K; Pikal, Michael J

2017-03-01

Although several mathematical models of primary drying have been developed over the years, with significant impact on the efficiency of process design, models of secondary drying have been confined to highly complex models. The simple-to-use Excel-based model developed here is, in essence, a series of steady state calculations of heat and mass transfer in the 2 halves of the dry layer where drying time is divided into a large number of time steps, where in each time step steady state conditions prevail. Water desorption isotherm and mass transfer coefficient data are required. We use the Excel "Solver" to estimate the parameters that define the mass transfer coefficient by minimizing the deviations in water content between calculation and a calibration drying experiment. This tool allows the user to input the parameters specific to the product, process, container, and equipment. Temporal variations in average moisture contents and product temperatures are outputs and are compared with experiment. We observe good agreement between experiments and calculations, generally well within experimental error, for sucrose at various concentrations, temperatures, and ice nucleation temperatures. We conclude that this model can serve as an important process development tool for process design and manufacturing problem-solving. Copyright © 2017 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

First-principles calculations, experimental study, and thermodynamic modeling of the Al-Co-Cr system.

PubMed

Liu, Xuan L; Gheno, Thomas; Lindahl, Bonnie B; Lindwall, Greta; Gleeson, Brian; Liu, Zi-Kui

2015-01-01

The phase relations and thermodynamic properties of the condensed Al-Co-Cr ternary alloy system are investigated using first-principles calculations based on density functional theory (DFT) and phase-equilibria experiments that led to X-ray diffraction (XRD) and electron probe micro-analysis (EPMA) measurements. A thermodynamic description is developed by means of the calculations of phase diagrams (CALPHAD) method using experimental and computational data from the present work and the literature. Emphasis is placed on modeling the bcc-A2, B2, fcc-γ, and tetragonal-σ phases in the temperature range of 1173 to 1623 K. Liquid, bcc-A2 and fcc-γ phases are modeled using substitutional solution descriptions. First-principles special quasirandom structures (SQS) calculations predict a large bcc-A2 (disordered)/B2 (ordered) miscibility gap, in agreement with experiments. A partitioning model is then used for the A2/B2 phase to effectively describe the order-disorder transitions. The critically assessed thermodynamic description describes all phase equilibria data well. A2/B2 transitions are also shown to agree well with previous experimental findings.

Analyses of 1/15 scale Creare bypass transient experiments. [PWR

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kmetyk, L.N.; Buxton, L.D.; Cole, R.K. Jr.

1982-09-01

RELAP4 analyses of several 1/15 scale Creare H-series bypass transient experiments have been done to investigate the effect of using different downcomer nodalizations, physical scales, slip models, and vapor fraction donoring methods. Most of the analyses were thermal equilibrium calculations performed with RELAP4/MOD5, but a few such calculations were done with RELAP4/MOD6 and RELAP4/MOD7, which contain improved slip models. In order to estimate the importance of nonequilibrium effects, additional analyses were performed with TRAC-PD2, RELAP5 and the nonequilibrium option of RELAP4/MOD7. The purpose of these studies was to determine whether results from Westinghouse's calculation of the Creare experiments, which weremore » done with a UHI-modified version of SATAN, were sufficient to guarantee SATAN would be conservative with respect to ECC bypass in full-scale plant analyses.« less

Study on the Mathematical Model of Dielectric Recovery Characteristics in High Voltage SF6 Circuit Breaker

NASA Astrophysics Data System (ADS)

Lin, Xin; Wang, Feiming; Xu, Jianyuan; Xia, Yalong; Liu, Weidong

2016-03-01

According to the stream theory, this paper proposes a mathematical model of the dielectric recovery characteristic based on the two-temperature ionization equilibrium equation. Taking the dynamic variation of charged particle's ionization and attachment into account, this model can be used in collaboration with the Coulomb collision model, which gives the relationship of the heavy particle temperature and electron temperature to calculate the electron density and temperature under different pressure and electric field conditions, so as to deliver the breakdown electric field strength under different pressure conditions. Meanwhile an experiment loop of the circuit breaker has been built to measure the breakdown voltage. It is shown that calculated results are in conformity with experiment results on the whole while results based on the stream criterion are larger than experiment results. This indicates that the mathematical model proposed here is more accurate for calculating the dielectric recovery characteristic, it is derived from the stream model with some improvement and refinement and has great significance for increasing the simulation accuracy of circuit breaker's interruption characteristic. supported by Science and Technology Project of State Grid Corporation of China (No. GY17201200063), National Natural Science Foundation of China (No. 51277123), Basic Research Project of Liaoning Key Laboratory of Education Department (LZ2015055)

Comparison of two-dimensional and quasi-one-dimensional scramjet models by the example of VAG experiment

NASA Astrophysics Data System (ADS)

Seleznev, R. K.

2017-02-01

In the paper two-dimensional and quasi-one dimensional models for scramjet combustion chamber are described. Comparison of the results of calculations for the two-dimensional and quasi-one dimensional code by the example of VAG experiment are presented.

TU-D-201-05: Validation of Treatment Planning Dose Calculations: Experience Working with MPPG 5.a

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xue, J; Park, J; Kim, L

2016-06-15

Purpose: Newly published medical physics practice guideline (MPPG 5.a.) has set the minimum requirements for commissioning and QA of treatment planning dose calculations. We present our experience in the validation of a commercial treatment planning system based on MPPG 5.a. Methods: In addition to tests traditionally performed to commission a model-based dose calculation algorithm, extensive tests were carried out at short and extended SSDs, various depths, oblique gantry angles and off-axis conditions to verify the robustness and limitations of a dose calculation algorithm. A comparison between measured and calculated dose was performed based on validation tests and evaluation criteria recommendedmore » by MPPG 5.a. An ion chamber was used for the measurement of dose at points of interest, and diodes were used for photon IMRT/VMAT validations. Dose profiles were measured with a three-dimensional scanning system and calculated in the TPS using a virtual water phantom. Results: Calculated and measured absolute dose profiles were compared at each specified SSD and depth for open fields. The disagreement is easily identifiable with the difference curve. Subtle discrepancy has revealed the limitation of the measurement, e.g., a spike at the high dose region and an asymmetrical penumbra observed on the tests with an oblique MLC beam. The excellent results we had (> 98% pass rate on 3%/3mm gamma index) on the end-to-end tests for both IMRT and VMAT are attributed to the quality beam data and the good understanding of the modeling. The limitation of the model and the uncertainty of measurement were considered when comparing the results. Conclusion: The extensive tests recommended by the MPPG encourage us to understand the accuracy and limitations of a dose algorithm as well as the uncertainty of measurement. Our experience has shown how the suggested tests can be performed effectively to validate dose calculation models.« less

Deconvolution of acoustic emissions for source localization using time reverse modeling

NASA Astrophysics Data System (ADS)

Kocur, Georg Karl

2017-01-01

Impact experiments on small-scale slabs made of concrete and aluminum were carried out. Wave motion radiated from the epicenter of the impact was recorded as voltage signals by resonant piezoelectric transducers. Numerical simulations of the elastic wave propagation are performed to simulate the physical experiments. The Hertz theory of contact is applied to estimate the force impulse, which is subsequently used for the numerical simulation. Displacements at the transducer positions are calculated numerically. A deconvolution function is obtained by comparing the physical (voltage signal) and the numerical (calculated displacement) experiments. Acoustic emission signals due to pencil-lead breaks are recorded, deconvolved and applied for localization using time reverse modeling.

Possible Experiment for the Demonstration of Neutron Waves Interaction with Spatially Oscillating Potential

NASA Astrophysics Data System (ADS)

Miloi, Mădălina Mihaela; Goryunov, Semyon; Kulin, German

2018-04-01

A wide range of problems in neutron optics is well described by a theory based on application of the effective potential model. It was assumed that the concept of the effective potential in neutron optics have a limited region of validity and ceases to be correct in the case of the giant acceleration of a matter. To test this hypothesis a new Ultra Cold neutron experiment for the observation neutron interaction with potential structure oscillating in space was proposed. The report is focused on the model calculations of the topography of sample surface that oscillate in space. These calculations are necessary to find an optimal parameters and geometry of the planned experiment.

Nuclear relaxation and critical fluctuations in membranes containing cholesterol

NASA Astrophysics Data System (ADS)

McConnell, Harden

2009-04-01

Nuclear resonance frequencies in bilayer membranes depend on lipid composition. Our calculations describe the combined effects of composition fluctuations and diffusion on nuclear relaxation near a miscibility critical point. Both tracer and gradient diffusion are included. The calculations involve correlation functions and a correlation length ξ =ξ0T/(T -Tc), where T -Tc is temperature above the critical temperature and ξ0 is a parameter of molecular length. Several correlation functions are examined, each of which is related in some degree to the Ising model correlation function. These correlation functions are used in the calculation of transverse deuterium relaxation rates in magic angle spinning and quadrupole echo experiments. The calculations are compared with experiments that report maxima in deuterium and proton nuclear relaxation rates at the critical temperature [Veatch et al., Proc. Nat. Acad. Sci. U.S.A. 104, 17650 (2007)]. One Ising-model-related correlation function yields a maximum 1/T2 relaxation rate at the critical temperature for both magic angle spinning and quadrupole echo experiments. The calculated rates at the critical temperature are close to the experimental rates. The rate maxima involve relatively rapid tracer diffusion in a static composition gradient over distances of up to 10-100 nm.

Two quasiparticles plus rotor model calculation for odd-odd nuclei in the A=160 region

NASA Astrophysics Data System (ADS)

Renrong, Zheng; Shunquan, Zhu; Yunwei, Pu

1997-07-01

The axially symmetric rotor plus quasiparticle model for an odd nucleus is generalized to the odd-odd nucleus and special attention is paid to the model basis accounting for γ vibration perturbation around axial symmetry. The method presented in this paper is used for a number of realistic nuclei in the A=160 mass region. Two slightly different calculation schemes are put into practice. The first calculation gives results in qualitative agreement with experiments and the second calculation provides remarkable improvements to the first. A possible explanation of the mechanism for signature inversion of odd-odd nuclei is discussed.

An online calculator for marine phytoplankton iron culturing experiments.

PubMed

Rivers, Adam R; Rose, Andrew L; Webb, Eric A

2013-10-01

Laboratory experiments with iron offer important insight into the physiology of marine phytoplankton and the biogeochemical cycles they influence. These experiments often rely on chelators to buffer the concentration of available iron, but the buffer can fail when cell density increases, causing the concentration of that iron to drop rapidly. To more easily determine the point when the iron concentration falls, we developed an online calculator to estimate the maximum phytoplankton density that a growth medium can support. The results of the calculator were compared to the numerical simulations of a Fe-limited culture of the diatom Thalassiosira weissflogii (Grunow) Fryxell and Hasle. Modeling reveals that the assumptions behind thermodynamic estimates of unchelated Fe concentration can fail before easily perceptible changes in growth rate, potentially causing physiological changes that could alter the conclusions of culture experiments. The calculator is available at http://www.marsci.uga.edu/fidoplankter. © 2013 Phycological Society of America.

A Study on Phase Changes of Heterogeneous Composite Materials

NASA Astrophysics Data System (ADS)

Hirasawa, Yoshio; Saito, Akio; Takegoshi, Eisyun

In this study, a phase change process in heterogeneous composite materials which consist of water and coiled copper wires as conductive solid is investigated by four kinds of typical calculation models : 1) model-1 in which the effective thermal conductivity of the composite material is used, 2) model-2 in which a fin metal acts for many conductive solids, 3) model-3 in which the effective thermal conductivities between nodes are estimated and three-dimensional calculation is performed, 4) model-4 proposed by authors in the previous paper in which effective thermal conductivity is not needed. Consequently, model-1 showed the phase change rate considerably lower than the experimental results. Model-2 gave the larger amount of the phase change rate. Model-3 agreed well with the experiment in the case of small coil diameter and relatively large Vd. Model-4 showed a very well agreement with the experiment in the range of this study.

Pretest reference calculation for the Heated Axisymmetric Pillar (WIPP Room H in situ experiment)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Morgan, H.S.; Stone, C.M.

A pretest reference calculation for the Heated Axisymmetric Pillar or Room H experiment is presented in this report. The Heated Axisymmetric Pillar is one of several large scale in situ experiments currently under construction near Carlsbad, New Mexico, at the site of the Waste Isolation Pilot Plant (WIPP). This test is an intermediate step in validating numerical techniques for design and performance calculations for radioactive waste repositories in salt. The test consists of a cylindrically shaped pillar, centrally located in an annular drift, which is uniformly heated by blanket heaters. These heaters produce a thermal output of 135 W/m/sup 2/.more » This load will be supplied for a period of three years. Room H is heavily instrumented for monitoring both temperature increases due to the thermal loading and deformations due to creep of the salt. Data from the experiment are not available at the present time, but the measurements for Room H will eventually be compared to the calculation presented in this report to assess and improve thermal and mechanical modeling capabilities for the WIPP. The thermal/structural model used in the calculation represents the state of the art at the present time. A large number of plots are included since an appropriate result is required for every Room H gauge location. 56 refs., 97 figs., 4 tabs.« less

The 60 GHz radiometric local vertical sensor experiment

NASA Technical Reports Server (NTRS)

Grauling, C. H., Jr.

1973-01-01

The experiment concept involves the use of millimeter wave radiation the atmospheric oxygen to provide vertical sensing information to a satellite-borne radiometer. The radiance profile studies require the calculation of ray brightness temperature as a function of tangential altitude and atmosphere model, and the computer program developed for this purpose is discussed. Detailed calculations have been made for a total of 12 atmosphere models, including some showing severe warning conditions. The experiment system analysis investigates the effect of various design choices on system behavior. Calculated temperature profiles are presented for a wide variety of frequencies, bandwidths, and atmosphere models. System performance is determined by the convolution of the brightness temperature and an assumed antenna pattern. A compensation scheme to account for different plateau temperatures is developed and demonstrated. The millimeter wave components developed for the local vertical sensor are discussed, with emphasis on the antenna, low noise mixer, and solid state local oscillator. It was concluded that a viable sensing technique exists, useful over a wide range of altitude with an accuracy generally on the order of 0.01 degree or better.

Analysis of steam generator loss-of-feedwater experiments with APROS and RELAP5/MOD3.1 computer codes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Virtanen, E.; Haapalehto, T.; Kouhia, J.

1995-09-01

Three experiments were conducted to study the behavior of the new horizontal steam generator construction of the PACTEL test facility. In the experiments the secondary side coolant level was reduced stepwise. The experiments were calculated with two computer codes RELAP5/MOD3.1 and APROS version 2.11. A similar nodalization scheme was used for both codes to that the results may be compared. Only the steam generator was modelled and the rest of the facility was given as a boundary condition. The results show that both codes calculate well the behaviour of the primary side of the steam generator. On the secondary sidemore » both codes calculate lower steam temperatures in the upper part of the heat exchange tube bundle than was measured in the experiments.« less

Simulation of a small cold-leg-break experiment at the PMK-2 test facility using the RELAP5 and ATHLET codes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ezsoel, G.; Guba, A.; Perneczky, L.

Results of a small-break loss-of-coolant accident experiment, conducted on the PMK-2 integral-type test facility are presented. The experiment simulated a 1% break in the cold leg of a VVER-440-type reactor. The main phenomena of the experiment are discussed, and in the case of selected events, a more detailed interpretation with the help of measured void fraction, obtained by a special measurement device, is given. Two thermohydraulic computer codes, RELAP5 and ATHLET, are used for posttest calculations. The aim of these calculations is to investigate the code capability for modeling natural circulation phenomena in VVER-440-type reactors. Therefore, the results of themore » experiment and both calculations are compared. Both codes predict most of the transient events well, with the exception that RELAP5 fails to predict the dryout period in the core. In the experiment, the hot- and cold-leg loop-seal clearing is accompanied by natural circulation instabilities, which can be explained by means of the ATHLET calculation.« less

A high-resolution integrated model of the National Ignition Campaign cryogenic layered experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jones, O. S.; Cerjan, C. J.; Marinak, M. M.

A detailed simulation-based model of the June 2011 National Ignition Campaign cryogenic DT experiments is presented. The model is based on integrated hohlraum-capsule simulations that utilize the best available models for the hohlraum wall, ablator, and DT equations of state and opacities. The calculated radiation drive was adjusted by changing the input laser power to match the experimentally measured shock speeds, shock merger times, peak implosion velocity, and bangtime. The crossbeam energy transfer model was tuned to match the measured time-dependent symmetry. Mid-mode mix was included by directly modeling the ablator and ice surface perturbations up to mode 60. Simulatedmore » experimental values were extracted from the simulation and compared against the experiment. Although by design the model is able to reproduce the 1D in-flight implosion parameters and low-mode asymmetries, it is not able to accurately predict the measured and inferred stagnation properties and levels of mix. In particular, the measured yields were 15%-40% of the calculated yields, and the inferred stagnation pressure is about 3 times lower than simulated.« less

Generation IV benchmarking of TRISO fuel performance models under accident conditions: Modeling input data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Collin, Blaise P.

2014-09-01

This document presents the benchmark plan for the calculation of particle fuel performance on safety testing experiments that are representative of operational accidental transients. The benchmark is dedicated to the modeling of fission product release under accident conditions by fuel performance codes from around the world, and the subsequent comparison to post-irradiation experiment (PIE) data from the modeled heating tests. The accident condition benchmark is divided into three parts: the modeling of a simplified benchmark problem to assess potential numerical calculation issues at low fission product release; the modeling of the AGR-1 and HFR-EU1bis safety testing experiments; and, the comparisonmore » of the AGR-1 and HFR-EU1bis modeling results with PIE data. The simplified benchmark case, thereafter named NCC (Numerical Calculation Case), is derived from ''Case 5'' of the International Atomic Energy Agency (IAEA) Coordinated Research Program (CRP) on coated particle fuel technology [IAEA 2012]. It is included so participants can evaluate their codes at low fission product release. ''Case 5'' of the IAEA CRP-6 showed large code-to-code discrepancies in the release of fission products, which were attributed to ''effects of the numerical calculation method rather than the physical model''[IAEA 2012]. The NCC is therefore intended to check if these numerical effects subsist. The first two steps imply the involvement of the benchmark participants with a modeling effort following the guidelines and recommendations provided by this document. The third step involves the collection of the modeling results by Idaho National Laboratory (INL) and the comparison of these results with the available PIE data. The objective of this document is to provide all necessary input data to model the benchmark cases, and to give some methodology guidelines and recommendations in order to make all results suitable for comparison with each other. The participants should read this document thoroughly to make sure all the data needed for their calculations is provided in the document. Missing data will be added to a revision of the document if necessary.« less

A Membrane Gas Separation Experiment for the Undergraduate Laboratory.

ERIC Educational Resources Information Center

Davis, Richard A.; Sandall, Orville C.

1991-01-01

Described is a membrane experiment that provides students with experience in fundamental engineering skills such as mass balances, modeling, and using the computer as a research tool. Included are the experimental design, theory, method of solution, sample calculations, and conclusions. (KR)

Design of the opacity spectrometer for opacity measurements at the National Ignition Facility

DOE PAGES

Ross, P. W.; Heeter, R. F.; Ahmed, M. F.; ...

2016-10-03

Recent experiments at the Sandia National Laboratory Z facility have called into question models used in calculating opacity, of importance for modeling stellar interiors. An effort is being made to reproduce these results at the National Ignition Facility (NIF). These experiments require a new X-ray opacity spectrometer (OpSpec) spanning 540 eV–2100 eV with a resolving power E/ΔE > 700. The design of the OpSpec is presented. Photometric calculations based on expected opacity data are also presented in this paper. First use on NIF is expected in September 2016.

Monte Carlo exploration of Mikheyev-Smirnov-Wolfenstein solutions to the solar neutrino problem

NASA Technical Reports Server (NTRS)

Shi, X.; Schramm, D. N.; Bahcall, J. N.

1992-01-01

The paper explores the impact of astrophysical uncertainties on the Mikheyev-Smirnov-Wolfenstein (MSW) solution by calculating the allowed MSW solutions for 1000 different solar models with a Monte Carlo selection of solar model input parameters, assuming a full three-family MSW mixing. Applications are made to the chlorine, gallium, Kamiokande, and Borexino experiments. The initial GALLEX result limits the mixing parameters to the upper diagonal and the vertical regions of the MSW triangle. The expected event rates in the Borexino experiment are also calculated, assuming the MSW solutions implied by GALLEX.

Design of the opacity spectrometer for opacity measurements at the National Ignition Facility.

PubMed

Ross, P W; Heeter, R F; Ahmed, M F; Dodd, E; Huffman, E J; Liedahl, D A; King, J A; Opachich, Y P; Schneider, M B; Perry, T S

2016-11-01

Recent experiments at the Sandia National Laboratory Z facility have called into question models used in calculating opacity, of importance for modeling stellar interiors. An effort is being made to reproduce these results at the National Ignition Facility (NIF). These experiments require a new X-ray opacity spectrometer (OpSpec) spanning 540 eV-2100 eV with a resolving power E/ΔE > 700. The design of the OpSpec is presented. Photometric calculations based on expected opacity data are also presented. First use on NIF is expected in September 2016.

NIS, IR and Raman spectra with quantum mechanical calculations for analyzing the force field of hypericin model compounds

NASA Astrophysics Data System (ADS)

Ulicny, Jozef; Leulliot, Nicolas; Grajcar, Lydie; Baron, Marie-Hélène; Jobic, Hervé; Ghomi, Mahmoud

1999-06-01

Geometry optimization as well as harmonic force field calculations at HF and DFT levels of theory have been performed in order to elucidate the ground state properties of anthrone and emodin, two polycyclic conjugated molecules considered as hypericin model compounds. NIS, IR and FT-Raman spectra of these compounds have been recorded to validate the calculated results (geometry and vibrational modes). Calculated NIS spectra using the lowest energy conformers are in agreement with experiment. In addition, the intramolecular H-bonds in emodin predicted by the calculations can be evidenced using IR spectra as a function of temperature.

NIS, IR and Raman spectra with quantum mechanical calculations for analyzing the force field of hypericin model compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ulicny, Jozef; Department of Biophysics, Safarik University, Jesenna 5, 04154 Kosice; Leulliot, Nicolas

1999-06-15

Geometry optimization as well as harmonic force field calculations at HF and DFT levels of theory have been performed in order to elucidate the ground state properties of anthrone and emodin, two polycyclic conjugated molecules considered as hypericin model compounds. NIS, IR and FT-Raman spectra of these compounds have been recorded to validate the calculated results (geometry and vibrational modes). Calculated NIS spectra using the lowest energy conformers are in agreement with experiment. In addition, the intramolecular H-bonds in emodin predicted by the calculations can be evidenced using IR spectra as a function of temperature.

Effects of chirp on two-dimensional Fourier transform electronic spectra.

PubMed

Tekavec, Patrick F; Myers, Jeffrey A; Lewis, Kristin L M; Fuller, Franklin D; Ogilvie, Jennifer P

2010-05-24

We examine the effect that pulse chirp has on the shape of two- dimensional electronic spectra through calculations and experiments. For the calculations we use a model two electronic level system with a solvent interaction represented by a simple Gaussian correlation function and compare the resulting spectra to experiments carried out on an organic dye molecule (Rhodamine 800). Both calculations and experiments show that distortions due to chirp are most significant when the pulses used in the experiment have different amounts of chirp, introducing peak shape asymmetry that could be interpreted as spectrally dependent relaxation. When all pulses have similar chirp the distortions are reduced but still affect the anti-diagonal symmetry of the peak shapes and introduce negative features that could be interpreted as excited state absorption.

SU-E-T-36: A GPU-Accelerated Monte-Carlo Dose Calculation Platform and Its Application Toward Validating a ViewRay Beam Model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Y; Mazur, T; Green, O

Purpose: To build a fast, accurate and easily-deployable research platform for Monte-Carlo dose calculations. We port the dose calculation engine PENELOPE to C++, and accelerate calculations using GPU acceleration. Simulations of a Co-60 beam model provided by ViewRay demonstrate the capabilities of the platform. Methods: We built software that incorporates a beam model interface, CT-phantom model, GPU-accelerated PENELOPE engine, and GUI front-end. We rewrote the PENELOPE kernel in C++ (from Fortran) and accelerated the code on a GPU. We seamlessly integrated a Co-60 beam model (obtained from ViewRay) into our platform. Simulations of various field sizes and SSDs using amore » homogeneous water phantom generated PDDs, dose profiles, and output factors that were compared to experiment data. Results: With GPU acceleration using a dated graphics card (Nvidia Tesla C2050), a highly accurate simulation – including 100*100*100 grid, 3×3×3 mm3 voxels, <1% uncertainty, and 4.2×4.2 cm2 field size – runs 24 times faster (20 minutes versus 8 hours) than when parallelizing on 8 threads across a new CPU (Intel i7-4770). Simulated PDDs, profiles and output ratios for the commercial system agree well with experiment data measured using radiographic film or ionization chamber. Based on our analysis, this beam model is precise enough for general applications. Conclusions: Using a beam model for a Co-60 system provided by ViewRay, we evaluate a dose calculation platform that we developed. Comparison to measurements demonstrates the promise of our software for use as a research platform for dose calculations, with applications including quality assurance and treatment plan verification.« less

Realistic inversion of diffraction data for an amorphous solid: The case of amorphous silicon

NASA Astrophysics Data System (ADS)

Pandey, Anup; Biswas, Parthapratim; Bhattarai, Bishal; Drabold, D. A.

2016-12-01

We apply a method called "force-enhanced atomic refinement" (FEAR) to create a computer model of amorphous silicon (a -Si) based upon the highly precise x-ray diffraction experiments of Laaziri et al. [Phys. Rev. Lett. 82, 3460 (1999), 10.1103/PhysRevLett.82.3460]. The logic underlying our calculation is to estimate the structure of a real sample a -Si using experimental data and chemical information included in a nonbiased way, starting from random coordinates. The model is in close agreement with experiment and also sits at a suitable energy minimum according to density-functional calculations. In agreement with experiments, we find a small concentration of coordination defects that we discuss, including their electronic consequences. The gap states in the FEAR model are delocalized compared to a continuous random network model. The method is more efficient and accurate, in the sense of fitting the diffraction data, than conventional melt-quench methods. We compute the vibrational density of states and the specific heat, and we find that both compare favorably to experiments.

GEN-IV Benchmarking of Triso Fuel Performance Models under accident conditions modeling input data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Collin, Blaise Paul

This document presents the benchmark plan for the calculation of particle fuel performance on safety testing experiments that are representative of operational accidental transients. The benchmark is dedicated to the modeling of fission product release under accident conditions by fuel performance codes from around the world, and the subsequent comparison to post-irradiation experiment (PIE) data from the modeled heating tests. The accident condition benchmark is divided into three parts: • The modeling of a simplified benchmark problem to assess potential numerical calculation issues at low fission product release. • The modeling of the AGR-1 and HFR-EU1bis safety testing experiments. •more » The comparison of the AGR-1 and HFR-EU1bis modeling results with PIE data. The simplified benchmark case, thereafter named NCC (Numerical Calculation Case), is derived from “Case 5” of the International Atomic Energy Agency (IAEA) Coordinated Research Program (CRP) on coated particle fuel technology [IAEA 2012]. It is included so participants can evaluate their codes at low fission product release. “Case 5” of the IAEA CRP-6 showed large code-to-code discrepancies in the release of fission products, which were attributed to “effects of the numerical calculation method rather than the physical model” [IAEA 2012]. The NCC is therefore intended to check if these numerical effects subsist. The first two steps imply the involvement of the benchmark participants with a modeling effort following the guidelines and recommendations provided by this document. The third step involves the collection of the modeling results by Idaho National Laboratory (INL) and the comparison of these results with the available PIE data. The objective of this document is to provide all necessary input data to model the benchmark cases, and to give some methodology guidelines and recommendations in order to make all results suitable for comparison with each other. The participants should read this document thoroughly to make sure all the data needed for their calculations is provided in the document. Missing data will be added to a revision of the document if necessary. 09/2016: Tables 6 and 8 updated. AGR-2 input data added« less

EURODELTA-Trends, a multi-model experiment of air quality hindcast in Europe over 1990-2010

NASA Astrophysics Data System (ADS)

Colette, Augustin; Andersson, Camilla; Manders, Astrid; Mar, Kathleen; Mircea, Mihaela; Pay, Maria-Teresa; Raffort, Valentin; Tsyro, Svetlana; Cuvelier, Cornelius; Adani, Mario; Bessagnet, Bertrand; Bergström, Robert; Briganti, Gino; Butler, Tim; Cappelletti, Andrea; Couvidat, Florian; D'Isidoro, Massimo; Doumbia, Thierno; Fagerli, Hilde; Granier, Claire; Heyes, Chris; Klimont, Zig; Ojha, Narendra; Otero, Noelia; Schaap, Martijn; Sindelarova, Katarina; Stegehuis, Annemiek I.; Roustan, Yelva; Vautard, Robert; van Meijgaard, Erik; Garcia Vivanco, Marta; Wind, Peter

2017-09-01

The EURODELTA-Trends multi-model chemistry-transport experiment has been designed to facilitate a better understanding of the evolution of air pollution and its drivers for the period 1990-2010 in Europe. The main objective of the experiment is to assess the efficiency of air pollutant emissions mitigation measures in improving regional-scale air quality. The present paper formulates the main scientific questions and policy issues being addressed by the EURODELTA-Trends modelling experiment with an emphasis on how the design and technical features of the modelling experiment answer these questions. The experiment is designed in three tiers, with increasing degrees of computational demand in order to facilitate the participation of as many modelling teams as possible. The basic experiment consists of simulations for the years 1990, 2000, and 2010. Sensitivity analysis for the same three years using various combinations of (i) anthropogenic emissions, (ii) chemical boundary conditions, and (iii) meteorology complements it. The most demanding tier consists of two complete time series from 1990 to 2010, simulated using either time-varying emissions for corresponding years or constant emissions. Eight chemistry-transport models have contributed with calculation results to at least one experiment tier, and five models have - to date - completed the full set of simulations (and 21-year trend calculations have been performed by four models). The modelling results are publicly available for further use by the scientific community. The main expected outcomes are (i) an evaluation of the models' performances for the three reference years, (ii) an evaluation of the skill of the models in capturing observed air pollution trends for the 1990-2010 time period, (iii) attribution analyses of the respective role of driving factors (e.g. emissions, boundary conditions, meteorology), (iv) a dataset based on a multi-model approach, to provide more robust model results for use in impact studies related to human health, ecosystem, and radiative forcing.

Rotationally and vibrationally inelastic scattering in the rotational IOS approximation. Ultrasimple calculation of total (differential, integral, and transport) cross sections for nonspherical molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Parker, G.A.; Pack, R.T

1978-02-15

A simple, direct derivation of the rotational infinite order sudden (IOS) approximation in molecular scattering theory is given. Connections between simple scattering amplitude formulas, choice of average partial wave parameter, and magnetic transitions are reviewed. Simple procedures for calculating cross sections for specific transitions are discussed and many older model formulas are given clear derivations. Total (summed over rotation) differential, integral, and transport cross sections, useful in the analysis of many experiments involving nonspherical molecules, are shown to be exceedingly simple: They are just averages over the potential angle of cross sections calculated using simple structureless spherical particle formulas andmore » programs. In the case of vibrationally inelastic scattering, the IOSA, without further approximation, provides a well-defined way to get fully three dimensional cross sections from calculations no more difficult than collinear calculations. Integral, differential, viscosity, and diffusion cross sections for He-CO/sub 2/ obtained from the IOSA and a realistic intermolecular potential are calculated as an example and compared with experiment. Agreement is good for the complete potential but poor when only its spherical part is used, so that one should never attempt to treat this system with a spherical model. The simplicity and accuracy of the IOSA make it a viable method for routine analysis of experiments involving collisions of nonspherical molecules.« less

Thermal/structural modeling of a large scale in situ overtest experiment for defense high level waste at the Waste Isolation Pilot Plant Facility

DOE Office of Scientific and Technical Information (OSTI.GOV)

Morgan, H.S.; Stone, C.M.; Krieg, R.D.

Several large scale in situ experiments in bedded salt formations are currently underway at the Waste Isolation Pilot Plant (WIPP) near Carlsbad, New Mexico, USA. In these experiments, the thermal and creep responses of salt around several different underground room configurations are being measured. Data from the tests are to be compared to thermal and structural responses predicted in pretest reference calculations. The purpose of these comparisons is to evaluate computational models developed from laboratory data prior to fielding of the in situ experiments. In this paper, the computational models used in the pretest reference calculation for one of themore » large scale tests, The Overtest for Defense High Level Waste, are described; and the pretest computed thermal and structural responses are compared to early data from the experiment. The comparisons indicate that computed and measured temperatures for the test agree to within ten percent but that measured deformation rates are between two and three times greater than corresponsing computed rates. 10 figs., 3 tabs.« less

GIAO-DFT calculation of 15 N NMR chemical shifts of Schiff bases: Accuracy factors and protonation effects.

PubMed

Semenov, Valentin A; Samultsev, Dmitry O; Krivdin, Leonid B

2018-02-09

15 N NMR chemical shifts in the representative series of Schiff bases together with their protonated forms have been calculated at the density functional theory level in comparison with available experiment. A number of functionals and basis sets have been tested in terms of a better agreement with experiment. Complimentary to gas phase results, 2 solvation models, namely, a classical Tomasi's polarizable continuum model (PCM) and that in combination with an explicit inclusion of one molecule of solvent into calculation space to form supermolecule 1:1 (SM + PCM), were examined. Best results are achieved with PCM and SM + PCM models resulting in mean absolute errors of calculated 15 N NMR chemical shifts in the whole series of neutral and protonated Schiff bases of accordingly 5.2 and 5.8 ppm as compared with 15.2 ppm in gas phase for the range of about 200 ppm. Noticeable protonation effects (exceeding 100 ppm) in protonated Schiff bases are rationalized in terms of a general natural bond orbital approach. Copyright © 2018 John Wiley & Sons, Ltd.

The Use of Programmable Calculators in the Teaching of Economics, Part II

ERIC Educational Resources Information Center

Addis, G. H.

1978-01-01

Describes the use of programmable calculators to perform classroom controlled experiments on economic models. The complete program for exploring the dynamics of the Harrod-Domar equation is given. Some difficulties encountered and statistical uses are mentioned. (BC)

Posttest calculation of the PBF LOC-11B and LOC-11C experiments using RELAP4/MOD6. [PWR

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hendrix, C.E.

Comparisons between RELAP4/MOD6, Update 4 code-calculated and measured experimental data are presented for the PBF LOC-11C and LOC-11B experiments. Independent code verification techniques are now being developed and this study represents a preliminary effort applying structured criteria for developing computer models, selecting code input, and performing base-run analyses. Where deficiencies are indicated in the base-case representation of the experiment, methods of code and criteria improvement are developed and appropriate recommendations are made.

Experimental and modeling study of Newtonian and non-Newtonian fluid flow in pore network micromodels.

PubMed

Perrin, Christian L; Tardy, Philippe M J; Sorbie, Ken S; Crawshaw, John C

2006-03-15

The in situ rheology of polymeric solutions has been studied experimentally in etched silicon micromodels which are idealizations of porous media. The rectangular channels in these etched networks have dimensions typical of pore sizes in sandstone rocks. Pressure drop/flow rate relations have been measured for water and non-Newtonian hydrolyzed-polyacrylamide (HPAM) solutions in both individual straight rectangular capillaries and in networks of such capillaries. Results from these experiments have been analyzed using pore-scale network modeling incorporating the non-Newtonian fluid mechanics of a Carreau fluid. Quantitative agreement is seen between the experiments and the network calculations in the Newtonian and shear-thinning flow regions demonstrating that the 'shift factor,'alpha, can be calculated a priori. Shear-thickening behavior was observed at higher flow rates in the micromodel experiments as a result of elastic effects becoming important and this remains to be incorporated in the network model.

A Parametric Analysis of the Techniques Used for the Recovery and Evacuation of Battle Damaged Tracked Vehicles.

DTIC Science & Technology

1980-06-01

problems, a parametric model was built which uses the TI - 59 programmable calculator as its ve- hicle. Although the calculator has many disadvantages for...previous experience using the TI 59 programmable calculator . For example, explicit instructions for reading cards into the memory set will not be given

SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.

PubMed

Luchko, Tyler; Blinov, Nikolay; Limon, Garrett C; Joyce, Kevin P; Kovalenko, Andriy

2016-11-01

Implicit solvent methods for classical molecular modeling are frequently used to provide fast, physics-based hydration free energies of macromolecules. Less commonly considered is the transferability of these methods to other solvents. The Statistical Assessment of Modeling of Proteins and Ligands 5 (SAMPL5) distribution coefficient dataset and the accompanying explicit solvent partition coefficient reference calculations provide a direct test of solvent model transferability. Here we use the 3D reference interaction site model (3D-RISM) statistical-mechanical solvation theory, with a well tested water model and a new united atom cyclohexane model, to calculate partition coefficients for the SAMPL5 dataset. The cyclohexane model performed well in training and testing ([Formula: see text] for amino acid neutral side chain analogues) but only if a parameterized solvation free energy correction was used. In contrast, the same protocol, using single solute conformations, performed poorly on the SAMPL5 dataset, obtaining [Formula: see text] compared to the reference partition coefficients, likely due to the much larger solute sizes. Including solute conformational sampling through molecular dynamics coupled with 3D-RISM (MD/3D-RISM) improved agreement with the reference calculation to [Formula: see text]. Since our initial calculations only considered partition coefficients and not distribution coefficients, solute sampling provided little benefit comparing against experiment, where ionized and tautomer states are more important. Applying a simple [Formula: see text] correction improved agreement with experiment from [Formula: see text] to [Formula: see text], despite a small number of outliers. Better agreement is possible by accounting for tautomers and improving the ionization correction.

SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling

NASA Astrophysics Data System (ADS)

Luchko, Tyler; Blinov, Nikolay; Limon, Garrett C.; Joyce, Kevin P.; Kovalenko, Andriy

2016-11-01

Implicit solvent methods for classical molecular modeling are frequently used to provide fast, physics-based hydration free energies of macromolecules. Less commonly considered is the transferability of these methods to other solvents. The Statistical Assessment of Modeling of Proteins and Ligands 5 (SAMPL5) distribution coefficient dataset and the accompanying explicit solvent partition coefficient reference calculations provide a direct test of solvent model transferability. Here we use the 3D reference interaction site model (3D-RISM) statistical-mechanical solvation theory, with a well tested water model and a new united atom cyclohexane model, to calculate partition coefficients for the SAMPL5 dataset. The cyclohexane model performed well in training and testing (R=0.98 for amino acid neutral side chain analogues) but only if a parameterized solvation free energy correction was used. In contrast, the same protocol, using single solute conformations, performed poorly on the SAMPL5 dataset, obtaining R=0.73 compared to the reference partition coefficients, likely due to the much larger solute sizes. Including solute conformational sampling through molecular dynamics coupled with 3D-RISM (MD/3D-RISM) improved agreement with the reference calculation to R=0.93. Since our initial calculations only considered partition coefficients and not distribution coefficients, solute sampling provided little benefit comparing against experiment, where ionized and tautomer states are more important. Applying a simple pK_{ {a}} correction improved agreement with experiment from R=0.54 to R=0.66, despite a small number of outliers. Better agreement is possible by accounting for tautomers and improving the ionization correction.

Solar models with helium and heavy-element diffusion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bahcall, J.N.; Pinsonneault, M.H.; Wasserburg, G.J.

1995-10-01

Helium and heavy-element diffusion are both included in precise calculations of solar models. In addition, improvements in the input data for solar interior models are described for nuclear reaction rates, the solar luminosity, the solar age, heavy-element abundances, radiative opacities, helium and metal diffusion rates, and neutrino interaction cross sections. The effects on the neutrino fluxes of each change in the input physics are evaluated separately by constructing a series of solar models with one additional improvement added at each stage. The effective 1{sigma} uncertainties in the individual input quantities are estimated and used to evaluate the uncertainties in themore » calculated neutrino fluxes and the calculated event rates for solar neutrino experiments. The calculated neutrino event rates, including all of the improvements, are 9.3{sub {minus}1.4}{sup +1.2} SNU for the {sup 37}Cl experiment and 137{sub {minus}7}{sup +8} SNU for the {sup 71}Ga experiments. The calculated flux of {sup 7}Be neutrinos is 5.1(1.00{sub {minus}0.07}{sup +0.06}){times}10{sup 9} cm{sup {minus}2}s{sup {minus}1} and the flux of {sup 8}B neutrinos is 6.6(1.00{sub {minus}0.17}{sup +0.14}){times}10{sup 6} cm{sup {minus}2}s{sup {minus}1}. The primordial helium abundance found for this model is {ital Y}=0.278. The present-day surface abundance of the model is {ital Y}{sub {ital s}}=0.247, in agreement with the helioseismological measurement of {ital Y}{sub {ital s}}=0.242{plus_minus}0.003 determined by Hernandez and Christensen-Dalsgaard (1994). The computed depth of the convective zone is {ital R}=0.712{ital R}{sub {circle_dot}}, in agreement with the observed value determined from {ital p}-mode oscillation data of {ital R}=0.713{plus_minus}0.003{ital R}{sub {circle_dot}} found by Christensen-Dalsgaard {ital et} {ital al}. (1991). (Abstract Truncated)« less

Particle deposition and clearance of atmospheric particles in the human respiratory tract during LACE 98

NASA Astrophysics Data System (ADS)

Bundke, U.; Hänel, G.

2003-04-01

During the LACE 98footnote{Lindenberg Aerosol Characterization Experiment, (Germany) 1998} experiment microphysical, chemical and optical properties of atmospheric particles were measured by several groups. (Bundke et al.). The particle deposition and clearance of the particles in the human respiratory tract was calculated using the ICRP (International Commission on Radiological Protection) deposition and clearance model (ICRP 1994). Particle growth as function of relative humidity outside the body was calculated from measurement data using the model introduced by Bundke et al.. Particle growth inside the body was added using a non-equilibrium particle growth model. As a result of the calculations, time series of the total dry particle mass and -size distribution were obtained for all compartments of the human respiratory tract defined by ICRP 1994. The combined ICRP deposition and clearance model was initialized for different probationers like man, woman, children of different ages and several circumstances like light work, sitting, sleeping etc. Keeping the conditions observed during LACE 98 constant a approximation of the aerosol burdens of the different compartments was calculated up to 4 years of exposure and compared to the results from Snipes et al. for the "Phoenix" and "Philadelphia" aerosol. References: footnotesize{ Bundke, U. et al.,it{Aerosol Optical Properties during the Lindenberg Aerosol Characterization Experiment (LACE 98)} ,10.1029/2000JD000188, JGR, 2002 ICRP,it{Human Respiratory Tract Model for Radiological Protection, Bd. ICRP Publication 66}, Annals of the ICRP, 24,1-3, Elsevier Science, Ocford, 1994 Snipes et al. ,it{The 1994 ICRP66 Human Respiratory Tract Model as a Tool for predicting Lung Burdens from Exposure to Environmental Aerosols}, Appl. Occup. Environ. Hyg., 12, 547-553,1997}

Experiments And Model Development For The Investigation Of Sooting And Radiation Effects In Microgravity Droplet Combustion

NASA Technical Reports Server (NTRS)

Yozgatligil, Ahmet; Choi, Mun Young; Dryer, Frederick L.; Kazakov, Andrei; Dobashi, Ritsu

2003-01-01

This study involves flight experiments (for droplets between 1.5 to 5 mm) and supportive ground-based experiments, with concurrent numerical model development and validation. The experiments involve two fuels: n-heptane, and ethanol. The diagnostic measurements include light extinction for soot volume fraction, two-wavelength pyrometry and thin-filament pyrometry for temperature, spectral detection for OH chemiluminescence, broadband radiometry for flame emission, and thermophoretic sampling with subsequent transmission electron microscopy for soot aerosol property calculations.

Argonne Bubble Experiment Thermal Model Development II

DOE Office of Scientific and Technical Information (OSTI.GOV)

Buechler, Cynthia Eileen

2016-07-01

This report describes the continuation of the work reported in “Argonne Bubble Experiment Thermal Model Development”. The experiment was performed at Argonne National Laboratory (ANL) in 2014. A rastered 35 MeV electron beam deposited power in a solution of uranyl sulfate, generating heat and radiolytic gas bubbles. Irradiations were performed at three beam power levels, 6, 12 and 15 kW. Solution temperatures were measured by thermocouples, and gas bubble behavior was observed. This report will describe the Computational Fluid Dynamics (CFD) model that was developed to calculate the temperatures and gas volume fractions in the solution vessel during the irradiations.more » The previous report described an initial analysis performed on a geometry that had not been updated to reflect the as-built solution vessel. Here, the as-built geometry is used. Monte-Carlo N-Particle (MCNP) calculations were performed on the updated geometry, and these results were used to define the power deposition profile for the CFD analyses, which were performed using Fluent, Ver. 16.2. CFD analyses were performed for the 12 and 15 kW irradiations, and further improvements to the model were incorporated, including the consideration of power deposition in nearby vessel components, gas mixture composition, and bubble size distribution. The temperature results of the CFD calculations are compared to experimental measurements.« less

Downstream Effects on Orbiter Leeside Flow Separation for Hypersonic Flows

NASA Technical Reports Server (NTRS)

Buck, Gregory M.; Pulsonetti, Maria V.; Weilmuenster, K. James

2005-01-01

Discrepancies between experiment and computation for shuttle leeside flow separation, which came to light in the Columbia accident investigation, are resolved. Tests were run in the Langley Research Center 20-Inch Hypersonic CF4 Tunnel with a baseline orbiter model and two extended trailing edge models. The extended trailing edges altered the wing leeside separation lines, moving the lines toward the fuselage, proving that wing trailing edge modeling does affect the orbiter leeside flow. Computations were then made with a wake grid. These calculations more closely matched baseline experiments. Thus, the present findings demonstrate that it is imperative to include the wake flow domain in CFD calculations in order to accurately predict leeside flow separation for hypersonic vehicles at high angles of attack.

Deformed shell model study of event rates for WIMP-73Ge scattering

NASA Astrophysics Data System (ADS)

Sahu, R.; Kota, V. K. B.

2017-12-01

The event detection rates for the Weakly Interacting Massive Particles (WIMP) (a dark matter candidate) are calculated with 73Ge as the detector. The calculations are performed within the deformed shell model (DSM) based on Hartree-Fock states. First, the energy levels and magnetic moment for the ground state and two low-lying positive parity states for this nucleus are calculated and compared with experiment. The agreement is quite satisfactory. Then the nuclear wave functions are used to investigate the elastic and inelastic scattering of WIMP from 73Ge; inelastic scattering, especially for the 9/2+ → 5/2+ transition, is studied for the first time. The nuclear structure factors which are independent of supersymmetric model are also calculated as a function of WIMP mass. The event rates are calculated for a given set of nucleonic current parameters. The calculation shows that 73Ge is a good detector for detecting dark matter.

Development of a New Model for Accurate Prediction of Cloud Water Deposition on Vegetation

NASA Astrophysics Data System (ADS)

Katata, G.; Nagai, H.; Wrzesinsky, T.; Klemm, O.; Eugster, W.; Burkard, R.

2006-12-01

Scarcity of water resources in arid and semi-arid areas is of great concern in the light of population growth and food shortages. Several experiments focusing on cloud (fog) water deposition on the land surface suggest that cloud water plays an important role in water resource in such regions. A one-dimensional vegetation model including the process of cloud water deposition on vegetation has been developed to better predict cloud water deposition on the vegetation. New schemes to calculate capture efficiency of leaf, cloud droplet size distribution, and gravitational flux of cloud water were incorporated in the model. Model calculations were compared with the data acquired at the Norway spruce forest at the Waldstein site, Germany. High performance of the model was confirmed by comparisons of calculated net radiation, sensible and latent heat, and cloud water fluxes over the forest with measurements. The present model provided a better prediction of measured turbulent and gravitational fluxes of cloud water over the canopy than the Lovett model, which is a commonly used cloud water deposition model. Detailed calculations of evapotranspiration and of turbulent exchange of heat and water vapor within the canopy and the modifications are necessary for accurate prediction of cloud water deposition. Numerical experiments to examine the dependence of cloud water deposition on the vegetation species (coniferous and broad-leaved trees, flat and cylindrical grasses) and structures (Leaf Area Index (LAI) and canopy height) are performed using the presented model. The results indicate that the differences of leaf shape and size have a large impact on cloud water deposition. Cloud water deposition also varies with the growth of vegetation and seasonal change of LAI. We found that the coniferous trees whose height and LAI are 24 m and 2.0 m2m-2, respectively, produce the largest amount of cloud water deposition in all combinations of vegetation species and structures in the experiments.

Discrete Element Modeling (DEM) of Triboelectrically Charged Particles: Revised Experiments

NASA Technical Reports Server (NTRS)

Hogue, Michael D.; Calle, Carlos I.; Curry, D. R.; Weitzman, P. S.

2008-01-01

In a previous work, the addition of basic screened Coulombic electrostatic forces to an existing commercial discrete element modeling (DEM) software was reported. Triboelectric experiments were performed to charge glass spheres rolling on inclined planes of various materials. Charge generation constants and the Q/m ratios for the test materials were calculated from the experimental data and compared to the simulation output of the DEM software. In this paper, we will discuss new values of the charge generation constants calculated from improved experimental procedures and data. Also, planned work to include dielectrophoretic, Van der Waals forces, and advanced mechanical forces into the software will be discussed.

Posttest analysis of LOFT LOCE L2-3 using the ESA RELAP4 blowdown model. [PWR

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perryman, J.L.; Samuels, T.K.; Cooper, C.H.

A posttest analysis of the blowdown portion of Loss-of-Coolant Experiment (LOCE) L2-3, which was conducted in the Loss-of-Fluid Test (LOFT) facility, was performed using the experiment safety analysis (ESA) RELAP4/MOD5 computer model. Measured experimental parameters were compared with the calculations in order to assess the conservatisms in the ESA RELAP4/MOD5 model.

TREAT Modeling and Simulation Strategy

DOE Office of Scientific and Technical Information (OSTI.GOV)

DeHart, Mark David

2015-09-01

This report summarizes a four-phase process used to describe the strategy in developing modeling and simulation software for the Transient Reactor Test Facility. The four phases of this research and development task are identified as (1) full core transient calculations with feedback, (2) experiment modeling, (3) full core plus experiment simulation and (4) quality assurance. The document describes the four phases, the relationship between these research phases, and anticipated needs within each phase.

Alchemical prediction of hydration free energies for SAMPL

PubMed Central

Mobley, David L.; Liu, Shaui; Cerutti, David S.; Swope, William C.; Rice, Julia E.

2013-01-01

Hydration free energy calculations have become important tests of force fields. Alchemical free energy calculations based on molecular dynamics simulations provide a rigorous way to calculate these free energies for a particular force field, given sufficient sampling. Here, we report results of alchemical hydration free energy calculations for the set of small molecules comprising the 2011 Statistical Assessment of Modeling of Proteins and Ligands (SAMPL) challenge. Our calculations are largely based on the Generalized Amber Force Field (GAFF) with several different charge models, and we achieved RMS errors in the 1.4-2.2 kcal/mol range depending on charge model, marginally higher than what we typically observed in previous studies1-5. The test set consists of ethane, biphenyl, and a dibenzyl dioxin, as well as a series of chlorinated derivatives of each. We found that, for this set, using high-quality partial charges from MP2/cc-PVTZ SCRF RESP fits provided marginally improved agreement with experiment over using AM1-BCC partial charges as we have more typically done, in keeping with our recent findings5. Switching to OPLS Lennard-Jones parameters with AM1-BCC charges also improves agreement with experiment. We also find a number of chemical trends within each molecular series which we can explain, but there are also some surprises, including some that are captured by the calculations and some that are not. PMID:22198475

First Principle and Experimental Study for Site Preferences of Formability Improved Alloying Elements in Mg Crystal

NASA Astrophysics Data System (ADS)

Zeng, Ying; Jiang, Bin; Shi, Ouling; Quan, Gaofen; Al-Ezzi, Salih; Pan, FuSheng

2018-07-01

Some alloying elements (Al, Er, Gd, Li, Mn, Sn, Y, Zn) were proved recently by calculations or experiments to improve the formability of Mg alloys, but ignoring their site preference in Mg crystals during the calculated process. A crystallographic model was built via first principle calculations to predict the site preferences of these elements. Regularities between doping elements and site preferences were summarized. Meanwhile, in the basis of the crystallographic model, a series of formulas were deduced combining the diffraction law. It predicted that a crystal plane with abnormal XRD peak intensity of the Mg-based solid solutions, compared to that of the pure Mg, prefers to possess solute atoms. Thus, three single-phase solid solution alloys were then prepared through an original In-situ Solution Treatment, and their XRD patterns were compared. Finally, the experiment further described the site preferences of these solute atoms in Mg crystal, verifying the calculation results.

First Principle and Experimental Study for Site Preferences of Formability Improved Alloying Elements in Mg Crystal

NASA Astrophysics Data System (ADS)

Zeng, Ying; Jiang, Bin; Shi, Ouling; Quan, Gaofen; Al-Ezzi, Salih; Pan, FuSheng

2018-03-01

Some alloying elements (Al, Er, Gd, Li, Mn, Sn, Y, Zn) were proved recently by calculations or experiments to improve the formability of Mg alloys, but ignoring their site preference in Mg crystals during the calculated process. A crystallographic model was built via first principle calculations to predict the site preferences of these elements. Regularities between doping elements and site preferences were summarized. Meanwhile, in the basis of the crystallographic model, a series of formulas were deduced combining the diffraction law. It predicted that a crystal plane with abnormal XRD peak intensity of the Mg-based solid solutions, compared to that of the pure Mg, prefers to possess solute atoms. Thus, three single-phase solid solution alloys were then prepared through an original In-situ Solution Treatment, and their XRD patterns were compared. Finally, the experiment further described the site preferences of these solute atoms in Mg crystal, verifying the calculation results.

Analysis of an unswept propfan blade with a semiempirical dynamic stall model

NASA Technical Reports Server (NTRS)

Reddy, T. S. R.; Kaza, K. R. V.

1989-01-01

The time history response of a propfan wind tunnel model with dynamic stall is studied analytically. The response obtained from the analysis is compared with available experimental data. The governing equations of motion are formulated in terms of blade normal modes which are calculated using the COSMIC-NASTRAN computer code. The response analysis considered the blade plunging and pitching motions. The lift, drag and moment coefficients for angles of attack below the static stall angle are obtained from a quasi-steady theory. For angles above static stall angles, a semiempirical dynamic stall model based on a correction to angle of attack is used to obtain lift, drag and moment coefficients. Using these coefficients, the aerodynamic forces are calculated at a selected number of strips, and integrated to obtain the total generalized forces. The combined momentum-blade element theory is used to calculate the induced velocity. The semiempirical stall model predicted a limit cycle oscillation near the setting angle at which large vibratory stresses were observed in an experiment. The predicted mode and frequency of oscillation also agreed with those measured in the experiment near the setting angle.

Experiences with leak rate calculations methods for LBB application

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grebner, H.; Kastner, W.; Hoefler, A.

1997-04-01

In this paper, three leak rate computer programs for the application of leak before break analysis are described and compared. The programs are compared to each other and to results of an HDR Reactor experiment and two real crack cases. The programs analyzed are PIPELEAK, FLORA, and PICEP. Generally, the different leak rate models are in agreement. To obtain reasonable agreement between measured and calculated leak rates, it was necessary to also use data from detailed crack investigations.

Mathematical Models and Calculation of the Coefficients of Heat and Mass Transfer in the Packings of Mechanical-Draft Towers

NASA Astrophysics Data System (ADS)

Laptev, A. G.; Lapteva, E. A.

2017-05-01

Semiempirical expressions for calculating the average coefficients of heat and mass transfer in the blocks of film-type sprayers are considered. The equations of the Chilton-Colburn hydrodynamic analogy, Prandtl model, generalizations of the hydrodynamic analogy, as well as dimensionless expressions and experimental data of various authors have been used. It is shown that the best agreement with experiment is provided by equations obtained with the aid of the hydrodynamic analogy and Prandtl model.

Thermal calculations pertaining to experiments in the Yucca Mountain Exploratory Shaft

DOE Office of Scientific and Technical Information (OSTI.GOV)

Montan, D.N.

1986-03-01

A series of thermal calculations have been presented that appear to satisfy the needs for design of the Yucca Mountain Exploratory Shaft Tests. The accuracy of the modeling and calculational techniques employed probably exceeds the accuracy of the thermal properties used. The rather close agreement between simple analytical methods (the PLUS Family) and much more complex methods (TRUMP) suggest that the PLUS Family might be appropriate during final design to model, in a single calculation, the entire test array and sequence. Before doing further calculations it is recommended that all available thermal property information be critically evaluated to determine "best"more » values to be used for conductivity and saturation. Another possibility is to design one or more of the test sequences to approximately duplicate the early phase of Heater Test 1. In that experiment an unplanned power outage for about two days that occurred a week into the experiment gave extremely useful data from which to determine the conductivity and diffusivity. In any case we urge that adequate, properly calibrated instrumentation with data output available on a quasi-real time basis be installed. This would allow us to take advantage of significant power changes (planned or not) and also help "steer" the tests to desired temperatures. Finally, it should be kept in mind that the calculations presented here are strictly thermal. No hydrothermal effects due to liquid and vapor pressures have been considered.« less

Cluster-model calculations of exotic decays from heavy nuclei

NASA Astrophysics Data System (ADS)

Buck, B.; Merchant, A. C.

1989-05-01

A cluster model employing a local, effective cluster-core potential is used to investigate exotic decay from heavy nuclei as a quantum tunneling phenomenon within a semiclassical approximation. Excellent agreement with all reported experimental measurements of the decay widths for 14C and 24Ne emission is obtained. As an added bonus, the width for alpha particle emission from 212Po is also calculated in good agreement with experiment.

A variable turbulent Prandtl and Schmidt number model study for scramjet applications

NASA Astrophysics Data System (ADS)

Keistler, Patrick

A turbulence model that allows for the calculation of the variable turbulent Prandtl (Prt) and Schmidt (Sct) numbers as part of the solution is presented. The model also accounts for the interactions between turbulence and chemistry by modeling the corresponding terms. Four equations are added to the baseline k-zeta turbulence model: two equations for enthalpy variance and its dissipation rate to calculate the turbulent diffusivity, and two equations for the concentrations variance and its dissipation rate to calculate the turbulent diffusion coefficient. The underlying turbulence model already accounts for compressibility effects. The variable Prt /Sct turbulence model is validated and tuned by simulating a wide variety of experiments. Included in the experiments are two-dimensional, axisymmetric, and three-dimensional mixing and combustion cases. The combustion cases involved either hydrogen and air, or hydrogen, ethylene, and air. Two chemical kinetic models are employed for each of these situations. For the hydrogen and air cases, a seven species/seven reaction model where the reaction rates are temperature dependent and a nine species/nineteen reaction model where the reaction rates are dependent on both pressure and temperature are used. For the cases involving ethylene, a 15 species/44 reaction reduced model that is both pressure and temperature dependent is used, along with a 22 species/18 global reaction reduced model that makes use of the quasi-steady-state approximation. In general, fair to good agreement is indicated for all simulated experiments. The turbulence/chemistry interaction terms are found to have a significant impact on flame location for the two-dimensional combustion case, with excellent experimental agreement when the terms are included. In most cases, the hydrogen chemical mechanisms behave nearly identically, but for one case, the pressure dependent model would not auto-ignite at the same conditions as the experiment and the other chemical model. The model was artificially ignited in that case. For the cases involving ethylene combustion, the chemical model has a profound impact on the flame size, shape, and ignition location. However, without quantitative experimental data, it is difficult to determine which one is more suitable for this particular application.

A simple algorithm for sequentially incorporating gravity observations in seismic traveltime tomography

USGS Publications Warehouse

Parsons, T.; Blakely, R.J.; Brocher, T.M.

2001-01-01

The geologic structure of the Earth's upper crust can be revealed by modeling variation in seismic arrival times and in potential field measurements. We demonstrate a simple method for sequentially satisfying seismic traveltime and observed gravity residuals in an iterative 3-D inversion. The algorithm is portable to any seismic analysis method that uses a gridded representation of velocity structure. Our technique calculates the gravity anomaly resulting from a velocity model by converting to density with Gardner's rule. The residual between calculated and observed gravity is minimized by weighted adjustments to the model velocity-depth gradient where the gradient is steepest and where seismic coverage is least. The adjustments are scaled by the sign and magnitude of the gravity residuals, and a smoothing step is performed to minimize vertical streaking. The adjusted model is then used as a starting model in the next seismic traveltime iteration. The process is repeated until one velocity model can simultaneously satisfy both the gravity anomaly and seismic traveltime observations within acceptable misfits. We test our algorithm with data gathered in the Puget Lowland of Washington state, USA (Seismic Hazards Investigation in Puget Sound [SHIPS] experiment). We perform resolution tests with synthetic traveltime and gravity observations calculated with a checkerboard velocity model using the SHIPS experiment geometry, and show that the addition of gravity significantly enhances resolution. We calculate a new velocity model for the region using SHIPS traveltimes and observed gravity, and show examples where correlation between surface geology and modeled subsurface velocity structure is enhanced.

Simulations of an accelerator-based shielding experiment using the particle and heavy-ion transport code system PHITS.

PubMed

Sato, T; Sihver, L; Iwase, H; Nakashima, H; Niita, K

2005-01-01

In order to estimate the biological effects of HZE particles, an accurate knowledge of the physics of interaction of HZE particles is necessary. Since the heavy ion transport problem is a complex one, there is a need for both experimental and theoretical studies to develop accurate transport models. RIST and JAERI (Japan), GSI (Germany) and Chalmers (Sweden) are therefore currently developing and bench marking the General-Purpose Particle and Heavy-Ion Transport code System (PHITS), which is based on the NMTC and MCNP for nucleon/meson and neutron transport respectively, and the JAM hadron cascade model. PHITS uses JAERI Quantum Molecular Dynamics (JQMD) and the Generalized Evaporation Model (GEM) for calculations of fission and evaporation processes, a model developed at NASA Langley for calculation of total reaction cross sections, and the SPAR model for stopping power calculations. The future development of PHITS includes better parameterization in the JQMD model used for the nucleus-nucleus reactions, and improvement of the models used for calculating total reaction cross sections, and addition of routines for calculating elastic scattering of heavy ions, and inclusion of radioactivity and burn up processes. As a part of an extensive bench marking of PHITS, we have compared energy spectra of secondary neutrons created by reactions of HZE particles with different targets, with thicknesses ranging from <1 to 200 cm. We have also compared simulated and measured spatial, fluence and depth-dose distributions from different high energy heavy ion reactions. In this paper, we report simulations of an accelerator-based shielding experiment, in which a beam of 1 GeV/n Fe-ions has passed through thin slabs of polyethylene, Al, and Pb at an acceptance angle up to 4 degrees. c2005 Published by Elsevier Ltd on behalf of COSPAR.

Sci-Sat AM(2): Brachy-05: Dosimetry effects of the TG-43 approximations for two iodine seeds in LDR brachytherapy.

PubMed

Furstoss, C; Bertrand, M J; Poon, E; Reniers, B; Pignol, J P; Carrier, J F; Beaulieu, L; Verhaegen, F

2008-07-01

This work consists of studying the interseed and tissue composition effects for two model iodine seeds: the IBt Interseed-125 and the 6711 model seed. Three seeds were modeled with the MCNP MC code in a water sphere to evaluate the interseed effect. The dose calculated at different distances from the centre was compared to the dose summed when the seeds were simulated separately. The tissue composition effect was studied calculating the radial dose function for different tissues. Before carrying out post-implant studies, the absolute dose calculated by MC was compared to experiment results: with LiF TLDs in an acrylic breast phantom and with an EBT Gafchromic film placed in a water tank. Afterwards, the TG-43 approximation effects were studied for a prostate and breast post-implant. The interseed effect study shows that this effect is more important for model 6711 (15%) than for IBt (10%) due to the silver rod in 6711. For both seed models the variations of the radial dose function as a function of the tissue composition are quasi similar. The absolute dose comparisons between MC calculations and experiments give good agreement (inferior to 3% in general). For the prostate and breast post-implant studies, a 10% difference between MC calculations and the TG-43 is found for both models of seeds. This study shows that the differences in dose distributions between TG43 and MC are quite similar for the two models of seeds and are about 10% for the studied post-implant treatments. © 2008 American Association of Physicists in Medicine.

Preliminary skyshine calculations for the Poloidal Diverter Tokamak Experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nigg, D.W.; Wheeler, F.J.

1981-01-01

The Poloidal Diverter Experiment (PDX) facility at Princeton University is the first operating tokamak to require substantial radiation shielding. A calculational model has been developed to estimate the radiation dose in the PDX control room and at the site boundary due to the skyshine effect. An efficient one-dimensional method is used to compute the neutron and capture gamma leakage currents at the top surface of the PDX roof shield. This method employs an S /SUB n/ calculation in slab geometry and, for the PDX, is superior to spherical models found in the literature. If certain conditions are met, the slabmore » model provides the exact probability of leakage out the top surface of the roof for fusion source neutrons and for capture gamma rays produced in the PDX floor and roof shield. The model also provides the correct neutron and capture gamma leakage current spectra and angular distributions, averaged over the top roof shield surface. For the PDX, this method is nearly as accurate as multidimensional techniques for computing the roof leakage and is much less costly. The actual neutron skyshine dose is computed using a Monte Carlo model with the neutron source at the roof surface obtained from the slab S /SUB n/ calculation. The capture gamma dose is computed using a simple point-kernel single-scatter method.« less

Electromagnetic plasma simulation in realistic geometries

NASA Astrophysics Data System (ADS)

Brandon, S.; Ambrosiano, J. J.; Nielsen, D.

1991-08-01

Particle-in-Cell (PIC) calculations have become an indispensable tool to model the nonlinear collective behavior of charged particle species in electromagnetic fields. Traditional finite difference codes, such as CONDOR (2-D) and ARGUS (3-D), are used extensively to design experiments and develop new concepts. A wide variety of physical processes can be modeled simply and efficiently by these codes. However, experiments have become more complex. Geometrical shapes and length scales are becoming increasingly more difficult to model. Spatial resolution requirements for the electromagnetic calculation force large grids and small time steps. Many hours of CRAY YMP time may be required to complete 2-D calculation -- many more for 3-D calculations. In principle, the number of mesh points and particles need only to be increased until all relevant physical processes are resolved. In practice, the size of a calculation is limited by the computer budget. As a result, experimental design is being limited by the ability to calculate, not by the experimenters ingenuity or understanding of the physical processes involved. Several approaches to meet these computational demands are being pursued. Traditional PIC codes continue to be the major design tools. These codes are being actively maintained, optimized, and extended to handle large and more complex problems. Two new formulations are being explored to relax the geometrical constraints of the finite difference codes. A modified finite volume test code, TALUS, uses a data structure compatible with that of standard finite difference meshes. This allows a basic conformal boundary/variable grid capability to be retrofitted to CONDOR. We are also pursuing an unstructured grid finite element code, MadMax. The unstructured mesh approach provides maximum flexibility in the geometrical model while also allowing local mesh refinement.

Quasiclassical treatment of the Auger effect in slow ion-atom collisions

NASA Astrophysics Data System (ADS)

Frémont, F.

2017-09-01

A quasiclassical model based on the resolution of Hamilton equations of motion is used to get evidence for Auger electron emission following double-electron capture in 150-keV N e10 ++He collisions. Electron-electron interaction is taken into account during the collision by using pure Coulombic potential. To make sure that the helium target is stable before the collision, phenomenological potentials for the electron-nucleus interactions that simulate the Heisenberg principle are included in addition to the Coulombic potential. First, single- and double-electron captures are determined and compared with previous experiments and theories. Then, integration time evolution is calculated for autoionizing and nonautoionizing double capture. In contrast with single capture, the number of electrons originating from autoionization slowly increases with integration time. A fit of the calculated cross sections by means of an exponential function indicates that the average lifetime is 4.4 ×10-3a .u . , in very good agreement with the average lifetime deduced from experiments and a classical model introduced to calculate individual angular momentum distributions. The present calculation demonstrates the ability of classical models to treat the Auger effect, which is a pure quantum effect.

Exploring the site-selective binding of jatrorrhizine to human serum albumin: spectroscopic and molecular modeling approaches.

PubMed

Mi, Ran; Hu, Yan-Jun; Fan, Xiao-Yang; Ouyang, Yu; Bai, Ai-Min

2014-01-03

This paper exploring the site-selective binding of jatrorrhizine to human serum albumin (HSA) under physiological conditions (pH=7.4). The investigation was carried out using fluorescence spectroscopy, UV-vis spectroscopy, and molecular modeling. The results of fluorescence quenching and UV-vis absorption spectra experiments indicated the formation of the complex of HSA-jatrorrhizine. Binding parameters calculating from Stern-Volmer method and Scatchard method were calculated at 298, 304 and 310 K, with the corresponding thermodynamic parameters ΔG, ΔH and ΔS as well. Binding parameters calculating from Stern-Volmer method and Scatchard method showed that jatrorrhizine bind to HSA with the binding affinities of the order 10(4) L mol(-1). The thermodynamic parameters studies revealed that the binding was characterized by negative enthalpy and positive entropy changes and the electrostatic interactions play a major role for jatrorrhizine-HSA association. Site marker competitive displacement experiments and molecular modeling calculation demonstrating that jatrorrhizine is mainly located within the hydrophobic pocket of the subdomain IIIA of HSA. Furthermore, the synchronous fluorescence spectra suggested that the association between jatrorrhizine and HSA changed molecular conformation of HSA. Copyright © 2013. Published by Elsevier B.V.

Revisiting thermodynamics and kinetic diffusivities of uranium–niobium with Bayesian uncertainty analysis

DOE PAGES

Duong, Thien C.; Hackenberg, Robert E.; Landa, Alex; ...

2016-09-20

In this paper, thermodynamic and kinetic diffusivities of uranium–niobium (U–Nb) are re-assessed by means of the CALPHAD (CALculation of PHAse Diagram) methodology. In order to improve the consistency and reliability of the assessments, first-principles calculations are coupled with CALPHAD. In particular, heats of formation of γ -U–Nb are estimated and verified using various density-functional theory (DFT) approaches. These thermochemistry data are then used as constraints to guide the thermodynamic optimization process in such a way that the mutual-consistency between first-principles calculations and CALPHAD assessment is satisfactory. In addition, long-term aging experiments are conducted in order to generate new phase equilibriamore » data at the γ 2/α+γ 2 boundary. These data are meant to verify the thermodynamic model. Assessment results are generally in good agreement with experiments and previous calculations, without showing the artifacts that were observed in previous modeling. The mutual-consistent thermodynamic description is then used to evaluate atomic mobility and diffusivity of γ-U–Nb. Finally, Bayesian analysis is conducted to evaluate the uncertainty of the thermodynamic model and its impact on the system's phase stability.« less

Radiation damage to DNA in DNA-protein complexes.

PubMed

Spotheim-Maurizot, M; Davídková, M

2011-06-03

The most aggressive product of water radiolysis, the hydroxyl (OH) radical, is responsible for the indirect effect of ionizing radiations on DNA in solution and aerobic conditions. According to radiolytic footprinting experiments, the resulting strand breaks and base modifications are inhomogeneously distributed along the DNA molecule irradiated free or bound to ligands (polyamines, thiols, proteins). A Monte-Carlo based model of simulation of the reaction of OH radicals with the macromolecules, called RADACK, allows calculating the relative probability of damage of each nucleotide of DNA irradiated alone or in complexes with proteins. RADACK calculations require the knowledge of the three dimensional structure of DNA and its complexes (determined by X-ray crystallography, NMR spectroscopy or molecular modeling). The confrontation of the calculated values with the results of the radiolytic footprinting experiments together with molecular modeling calculations show that: (1) the extent and location of the lesions are strongly dependent on the structure of DNA, which in turns is modulated by the base sequence and by the binding of proteins and (2) the regions in contact with the protein can be protected against the attack by the hydroxyl radicals via masking of the binding site and by scavenging of the radicals. 2011 Elsevier B.V. All rights reserved.

Three-dimensional fuel pin model validation by prediction of hydrogen distribution in cladding and comparison with experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aly, A.; Avramova, Maria; Ivanov, Kostadin

To correctly describe and predict this hydrogen distribution there is a need for multi-physics coupling to provide accurate three-dimensional azimuthal, radial, and axial temperature distributions in the cladding. Coupled high-fidelity reactor-physics codes with a sub-channel code as well as with a computational fluid dynamics (CFD) tool have been used to calculate detailed temperature distributions. These high-fidelity coupled neutronics/thermal-hydraulics code systems are coupled further with the fuel-performance BISON code with a kernel (module) for hydrogen. Both hydrogen migration and precipitation/dissolution are included in the model. Results from this multi-physics analysis is validated utilizing calculations of hydrogen distribution using models informed bymore » data from hydrogen experiments and PIE data.« less

Small Scale Mass Flow Plug Calibration

NASA Technical Reports Server (NTRS)

Sasson, Jonathan

2015-01-01

A simple control volume model has been developed to calculate the discharge coefficient through a mass flow plug (MFP) and validated with a calibration experiment. The maximum error of the model in the operating region of the MFP is 0.54%. The model uses the MFP geometry and operating pressure and temperature to couple continuity, momentum, energy, an equation of state, and wall shear. Effects of boundary layer growth and the reduction in cross-sectional flow area are calculated using an in- integral method. A CFD calibration is shown to be of lower accuracy with a maximum error of 1.35%, and slower by a factor of 100. Effects of total pressure distortion are taken into account in the experiment. Distortion creates a loss in flow rate and can be characterized by two different distortion descriptors.

Modeling of dislocation dynamics in germanium Czochralski growth

NASA Astrophysics Data System (ADS)

Artemyev, V. V.; Smirnov, A. D.; Kalaev, V. V.; Mamedov, V. M.; Sidko, A. P.; Podkopaev, O. I.; Kravtsova, E. D.; Shimansky, A. F.

2017-06-01

Obtaining very high-purity germanium crystals with low dislocation density is a practically difficult problem, which requires knowledge and experience in growth processes. Dislocation density is one of the most important parameters defining the quality of germanium crystal. In this paper, we have performed experimental study of dislocation density during 4-in. germanium crystal growth using the Czochralski method and comprehensive unsteady modeling of the same crystal growth processes, taking into account global heat transfer, melt flow and melt/crystal interface shape evolution. Thermal stresses in the crystal and their relaxation with generation of dislocations within the Alexander-Haasen model have been calculated simultaneously with crystallization dynamics. Comparison to experimental data showed reasonable agreement for the temperature, interface shape and dislocation density in the crystal between calculation and experiment.

Multidimensional analysis of data obtained in experiments with X-ray emulsion chambers and extensive air showers

NASA Technical Reports Server (NTRS)

Chilingaryan, A. A.; Galfayan, S. K.; Zazyan, M. Z.; Dunaevsky, A. M.

1985-01-01

Nonparametric statistical methods are used to carry out the quantitative comparison of the model and the experimental data. The same methods enable one to select the events initiated by the heavy nuclei and to calculate the portion of the corresponding events. For this purpose it is necessary to have the data on artificial events describing the experiment sufficiently well established. At present, the model with the small scaling violation in the fragmentation region is the closest to the experiments. Therefore, the treatment of gamma families obtained in the Pamir' experiment is being carried out at present with the application of these models.

PNS calculations for 3-D hypersonic corner flow with two turbulence models

NASA Technical Reports Server (NTRS)

Smith, Gregory E.; Liou, May-Fun; Benson, Thomas J.

1988-01-01

A three-dimensional parabolized Navier-Stokes code has been used as a testbed to investigate two turbulence models, the McDonald Camarata and Bushnell Beckwith model, in the hypersonic regime. The Bushnell Beckwith form factor correction to the McDonald Camarata mixing length model has been extended to three-dimensional flow by use of an inverse averaging of the resultant length scale contributions from each wall. Two-dimensional calculations are compared with experiment for Mach 18 helium flow over a 4-deg wedge. Corner flow calculations have been performed at Mach 11.8 for a Reynolds number of .67 x 10 to the 6th, based on the duct half-width, and a freestream stagnation temperature of 1750-deg Rankine.

A quark model analysis of the transversity distribution

NASA Astrophysics Data System (ADS)

Scopetta, Sergio; Vento, Vicente

1998-04-01

The feasibility of measuring chiral-odd parton distribution functions in polarized Drell-Yan and semi-inclusive experiments has renewed theoretical interest in their study. Models of hadron structure have proven successful in describing the gross features of the chiral-even structure functions. Similar expectations motivated our study of the transversity parton distributions in the Isgur-Karl and MIT bag models. We confirm, by performing a NLO calculation, the diverse low x behaviors of the transversity and spin structure functions at the experimental scale and show that it is fundamentally a consequence of the different behaviors under evolution of these functions. The inequalities of Soffer establish constraints between data and model calculations of the chiral-odd transversity function. The approximate compatibility of our model calculations with these constraints confers credibility to our estimates.

Reactive flow calibration for diaminoazoxyfurazan (DAAF) and comparison with experiment

NASA Astrophysics Data System (ADS)

Johnson, Carl; Francois, Elizabeth Green; Morris, John

2012-03-01

Diaminoazoxyfurazan (DAAF) has a number of desirable properties; it is sensitive to shock while being insensitive to initiation by low level impact or friction, it has a small failure diameter, and its manufacturing process is inexpensive with minimal environmental impact. In light of its unique properties, DAAF based materials have gained interest for possible applications in insensitive munitions. In order to facilitate hydrocode modeling of DAAF and DAAF based formulations, we have developed a set of reactive flow parameters which were calibrated using published experimental data as well as recent experiments at LANL. Hydrocode calculations using the DAAF reactive flow parameters developed in the course of this work were compared to rate stick experiments, small scale gap tests, as well as the Onionskin experiment. Hydrocode calculations were compared directly to streak image results using numerous tracer points in conjunction with an external algorithm to match the data sets. The calculations display a reasonable agreement with experiment with the exception of effects related to shock desensitization of explosive.

New generation of universal modeling for centrifugal compressors calculation

NASA Astrophysics Data System (ADS)

Galerkin, Y.; Drozdov, A.

2015-08-01

The Universal Modeling method is in constant use from mid - 1990th. Below is presented the newest 6th version of the Method. The flow path configuration of 3D impellers is presented in details. It is possible to optimize meridian configuration including hub/shroud curvatures, axial length, leading edge position, etc. The new model of vaned diffuser includes flow non-uniformity coefficient based on CFD calculations. The loss model was built from the results of 37 experiments with compressors stages of different flow rates and loading factors. One common set of empirical coefficients in the loss model guarantees the efficiency definition within an accuracy of 0.86% at the design point and 1.22% along the performance curve. The model verification was made. Four multistage compressors performances with vane and vaneless diffusers were calculated. As the model verification was made, four multistage compressors performances with vane and vaneless diffusers were calculated. Two of these compressors have quite unusual flow paths. The modeling results were quite satisfactory in spite of these peculiarities. One sample of the verification calculations is presented in the text. This 6th version of the developed computer program is being already applied successfully in the design practice.

A finite element method model to simulate laser interstitial thermo therapy in anatomical inhomogeneous regions

PubMed Central

Mohammed, Yassene; Verhey, Janko F

2005-01-01

Background Laser Interstitial ThermoTherapy (LITT) is a well established surgical method. The use of LITT is so far limited to homogeneous tissues, e.g. the liver. One of the reasons is the limited capability of existing treatment planning models to calculate accurately the damage zone. The treatment planning in inhomogeneous tissues, especially of regions near main vessels, poses still a challenge. In order to extend the application of LITT to a wider range of anatomical regions new simulation methods are needed. The model described with this article enables efficient simulation for predicting damaged tissue as a basis for a future laser-surgical planning system. Previously we described the dependency of the model on geometry. With the presented paper including two video files we focus on the methodological, physical and mathematical background of the model. Methods In contrast to previous simulation attempts, our model is based on finite element method (FEM). We propose the use of LITT, in sensitive areas such as the neck region to treat tumours in lymph node with dimensions of 0.5 cm – 2 cm in diameter near the carotid artery. Our model is based on calculations describing the light distribution using the diffusion approximation of the transport theory; the temperature rise using the bioheat equation, including the effect of microperfusion in tissue to determine the extent of thermal damage; and the dependency of thermal and optical properties on the temperature and the injury. Injury is estimated using a damage integral. To check our model we performed a first in vitro experiment on porcine muscle tissue. Results We performed the derivation of the geometry from 3D ultrasound data and show for this proposed geometry the energy distribution, the heat elevation, and the damage zone. Further on, we perform a comparison with the in-vitro experiment. The calculation shows an error of 5% in the x-axis parallel to the blood vessel. Conclusions The FEM technique proposed can overcome limitations of other methods and enables an efficient simulation for predicting the damage zone induced using LITT. Our calculations show clearly that major vessels would not be damaged. The area/volume of the damaged zone calculated from both simulation and in-vitro experiment fits well and the deviation is small. One of the main reasons for the deviation is the lack of accurate values of the tissue optical properties. In further experiments this needs to be validated. PMID:15631630

Vibrational energy transport in acetylbenzonitrile described by an ab initio-based quantum tier model

NASA Astrophysics Data System (ADS)

Fujisaki, Hiroshi; Yagi, Kiyoshi; Kikuchi, Hiroto; Takami, Toshiya; Stock, Gerhard

2017-01-01

Performing comprehensive quantum-chemical calculations, a vibrational Hamiltonian of acetylbenzonitrile is constructed, on the basis of which a quantum-mechanical "tier model" is developed that describes the vibrational dynamics following excitation of the CN stretch mode. Taking into account 36 vibrational modes and cubic and quartic anharmonic couplings between up to three different modes, the tier model calculations are shown to qualitatively reproduce the main findings of the experiments of Rubtsov and coworkers (2011), including the energy relaxation of the initially excited CN mode and the structure-dependent vibrational transport. Moreover, the calculations suggest that the experimentally measured cross-peak among the CN and CO modes does not correspond to direct excitation of the CO normal mode but rather reflects excited low-frequency vibrations that anharmonically couple to the CO mode. Complementary quasiclassical trajectory calculations are found to be in good overall agreement with the quantum calculations.

Configurations of base-pair complexes in solutions. [nucleotide chemistry

NASA Technical Reports Server (NTRS)

Egan, J. T.; Nir, S.; Rein, R.; Macelroy, R.

1978-01-01

A theoretical search for the most stable conformations (i.e., stacked or hydrogen bonded) of the base pairs A-U and G-C in water, CCl4, and CHCl3 solutions is presented. The calculations of free energies indicate a significant role of the solvent in determining the conformations of the base-pair complexes. The application of the continuum method yields preferred conformations in good agreement with experiment. Results of the calculations with this method emphasize the importance of both the electrostatic interactions between the two bases in a complex, and the dipolar interaction of the complex with the entire medium. In calculations with the solvation shell method, the last term, i.e., dipolar interaction of the complex with the entire medium, was added. With this modification the prediction of the solvation shell model agrees both with the continuum model and with experiment, i.e., in water the stacked conformation of the bases is preferred.

Primary Dendrite Arm Spacings in Al-7Si Alloy Directionally Solidified on the International Space Station

NASA Technical Reports Server (NTRS)

Angart, Samuel; Lauer, Mark; Poirier, David; Tewari, Surendra; Rajamure, Ravi; Grugel, Richard

2015-01-01

Samples from directionally solidified Al- 7 wt. % Si have been analyzed for primary dendrite arm spacing (lambda) and radial macrosegregation. The alloy was directionally solidified (DS) aboard the ISS to determine the effect of mitigating convection on lambda and macrosegregation. Samples from terrestrial DS-experiments thermal histories are discussed for comparison. In some experiments, lambda was measured in microstructures that developed during the transition from one speed to another. To represent DS in the presence of no convection, the Hunt-Lu model was used to represent diffusion controlled growth under steady-state conditions. By sectioning cross-sections throughout the entire length of a solidified sample, lambda was measured and calculated using the model. During steady-state, there was reasonable agreement between the measured and calculated lambda's in the space-grown samples. In terrestrial samples, the differences between measured and calculated lambda's indicated that the dendritic growth was influenced by convection.

On high-pressure melting of tantalum

NASA Astrophysics Data System (ADS)

Luo, Sheng-Nian; Swift, Damian C.

2007-01-01

The issues related to high-pressure melting of Ta are discussed within the context of diamond-anvil cell (DAC) and shock wave experiments, theoretical calculations and common melting models. The discrepancies between the extrapolations of the DAC melting curve and the melting point inferred from shock wave experiments, cannot be reconciled either by superheating or solid-solid phase transition. The failure to reproduce low-pressure DAC melting curve by melting models such as dislocation-mediated melting and the Lindemann law, and molecular dynamics and quantum mechanics-based calculations, undermines their predictions at moderate and high pressures. Despite claims to the contrary, the melting curve of Ta (as well as Mo and W) remains inconclusive at high pressures.

Dynamical spin structure factors of α-RuCl3

NASA Astrophysics Data System (ADS)

Suzuki, Takafumi; Suga, Sei-ichiro

2018-03-01

Honeycomb-lattice magnet α-RuCl3 is considered to be a potential candidate of realizing Kitaev spin liquid, although this material undergoes a phase transition to the zigzag magnetically ordered state at T N ∼ 7 K. Quite recently, inelastic neutron-scattering experiments using single crystal α-RuCl3 have unveiled characteristic dynamical properties. We calculate dynamical spin structure factors of three ab-initio models for α-RuCl3 with an exact numerical diagonalization method. We also calculate temperature dependences of the specific heat by employing thermal pure quantum states. We compare our numerical results with the experiments and discuss characteristics obtained by using three ab-initio models.

Electrostatic and induction effects in the solubility of water in alkanes

NASA Astrophysics Data System (ADS)

Asthagiri, D.; Valiya Parambathu, Arjun; Ballal, Deepti; Chapman, Walter G.

2017-08-01

Experiments show that at 298 K and 1 atm pressure, the transfer free energy, μex, of water from its vapor to liquid normal alkanes CnH2n+2 (n =5 …12 ) is negative. Earlier it was found that with the united-atom TraPPE model for alkanes and the SPC/E model for water, one had to artificially enhance the attractive alkane-water cross interaction to capture this behavior. Here we revisit the calculation of μex using the polarizable AMOEBA and the non-polarizable Charmm General (CGenFF) forcefields. We test both the AMOEBA03 and AMOEBA14 water models; the former has been validated with the AMOEBA alkane model while the latter is a revision of AMOEBA03 to better describe liquid water. We calculate μex using the test particle method. With CGenFF, μex is positive and the error relative to experiments is about 1.5 kBT. With AMOEBA, μex is negative and deviations relative to experiments are between 0.25 kBT (AMOEBA14) and 0.5 kBT (AMOEBA03). Quantum chemical calculations in a continuum solvent suggest that zero point effects may account for some of the deviation. Forcefield limitations notwithstanding, electrostatic and induction effects, commonly ignored in consideration of water-alkane interactions, appear to be decisive in the solubility of water in alkanes.

Gadolinia depletion analysis by CASMO-4

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kobayashi, Y.; Saji, E.; Toba, A.

1993-01-01

CASMO-4 is the most recent version of the lattice physics code CASMO introduced by Studsvik. The principal aspects of the CASMO-4 model that differ from the models in previous CASMO versions are as follows: (1) heterogeneous model for two-dimensional transport theory calculations; and (2) microregion depletion model for burnable absorbers, such as gadolinia. Of these aspects, the first has previously been benchmarked against measured data of critical experiments and Monte Carlo calculations, verifying the high degree of accuracy. To proceed with CASMO-4 benchmarking, it is desirable to benchmark the microregion depletion model, which enables CASMO-4 to calculate gadolinium depletion directlymore » without the need for precalculated MICBURN cross-section data. This paper presents the benchmarking results for the microregion depletion model in CASMO-4 using the measured data of depleted gadolinium rods.« less

SuperLFV: An SLHA tool for lepton flavor violating observables in supersymmetric models

NASA Astrophysics Data System (ADS)

Murakami, Brandon

2014-02-01

We introduce SuperLFV, a numerical tool for calculating low-energy observables that exhibit charged lepton flavor violation (LFV) in the context of the minimal supersymmetric standard model (MSSM). As the Large Hadron Collider and MEG, a dedicated μ+→e+γ experiment, are presently acquiring data, there is need for tools that provide rapid discrimination of models that exhibit LFV. SuperLFV accepts a spectrum file compliant with the SUSY Les Houches Accord (SLHA), containing the MSSM couplings and masses with complex phases at the supersymmetry breaking scale. In this manner, SuperLFV is compatible with but divorced from existing SLHA spectrum calculators that provide the low energy spectrum. Hence, input spectra are not confined to the LFV sources provided by established SLHA spectrum calculators. Input spectra may be generated by personal code or by hand, allowing for arbitrary models not supported by existing spectrum calculators.

Modeling of antihydrogen beam formation for interferometric gravity measurements

NASA Astrophysics Data System (ADS)

Gerber, Sebastian

2018-02-01

In this paper a detailed computational study is performed on the formation of antihydrogen via three-body-recombination of positrons and antiprotons in a Penning trap with a specific focus on formation of a beam of antihydrogen. First, an analytical model is presented to calculate the formation process of the anti-atoms, the yield of the fraction leaving the recombination plasma volume and their angular velocity distribution. This model is then benchmarked against data from different antihydrogen experiments. Subsequently, the flux of antihydrogen towards the axial opening angle of a Penning trap is evaluated for its suitability as input beam into a Talbot-Lau matter interferometer. The layout and optimization of the interferometer to measure the acceleration of antihydrogen in the Earth’s gravitational field is numerically calculated. The simulated results can assist experiments aiming to measure the weak equivalence principle of antimatter as proposed by the AEgIS experiment (Testera et al 2015 Hyperfine Interact. 233 13-20). The presented model can further help in the optimization of beam-like antihydrogen sources for CPT invariance tests of antimatter (Kuroda et al 2014 Nat. Commun. 5 3089).

3D Surface Reconstruction and Volume Calculation of Rills

NASA Astrophysics Data System (ADS)

Brings, Christine; Gronz, Oliver; Becker, Kerstin; Wirtz, Stefan; Seeger, Manuel; Ries, Johannes B.

2015-04-01

We use the low-cost, user-friendly photogrammetric Structure from Motion (SfM) technique, which is implemented in the Software VisualSfM, for 3D surface reconstruction and volume calculation of an 18 meter long rill in Luxembourg. The images were taken with a Canon HD video camera 1) before a natural rainfall event, 2) after a natural rainfall event and before a rill experiment and 3) after a rill experiment. Recording with a video camera results compared to a photo camera not only a huge time advantage, the method also guarantees more than adequately overlapping sharp images. For each model, approximately 8 minutes of video were taken. As SfM needs single images, we automatically selected the sharpest image from 15 frame intervals. The sharpness was estimated using a derivative-based metric. Then, VisualSfM detects feature points in each image, searches matching feature points in all image pairs, recovers the camera positions and finally by triangulation of camera positions and feature points the software reconstructs a point cloud of the rill surface. From the point cloud, 3D surface models (meshes) are created and via difference calculations of the pre and post models a visualization of the changes (erosion and accumulation areas) and quantification of erosion volumes are possible. The calculated volumes are presented in spatial units of the models and so real values must be converted via references. The outputs are three models at three different points in time. The results show that especially using images taken from suboptimal videos (bad lighting conditions, low contrast of the surface, too much in-motion unsharpness), the sharpness algorithm leads to much more matching features. Hence the point densities of the 3D models are increased and thereby clarify the calculations.

Freeway travel speed calculation model based on ETC transaction data.

PubMed

Weng, Jiancheng; Yuan, Rongliang; Wang, Ru; Wang, Chang

2014-01-01

Real-time traffic flow operation condition of freeway gradually becomes the critical information for the freeway users and managers. In fact, electronic toll collection (ETC) transaction data effectively records operational information of vehicles on freeway, which provides a new method to estimate the travel speed of freeway. First, the paper analyzed the structure of ETC transaction data and presented the data preprocess procedure. Then, a dual-level travel speed calculation model was established under different levels of sample sizes. In order to ensure a sufficient sample size, ETC data of different enter-leave toll plazas pairs which contain more than one road segment were used to calculate the travel speed of every road segment. The reduction coefficient α and reliable weight θ for sample vehicle speed were introduced in the model. Finally, the model was verified by the special designed field experiments which were conducted on several freeways in Beijing at different time periods. The experiments results demonstrated that the average relative error was about 6.5% which means that the freeway travel speed could be estimated by the proposed model accurately. The proposed model is helpful to promote the level of the freeway operation monitoring and the freeway management, as well as to provide useful information for the freeway travelers.

Evaluation of standard radiation atmosphere aerosol models for a coastal environment

NASA Technical Reports Server (NTRS)

Whitlock, C. H.; Suttles, J. T.; Sebacher, D. I.; Fuller, W. H.; Lecroy, S. R.

1986-01-01

Calculations are compared with data from an experiment to evaluate the utility of standard radiation atmosphere (SRA) models for defining aerosol properties in atmospheric radiation computations. Initial calculations with only SRA aerosols in a four-layer atmospheric column simulation allowed a sensitivity study and the detection of spectral trends in optical depth, which differed from measurements. Subsequently, a more detailed analysis provided a revision in the stratospheric layer, which brought calculations in line with both optical depth and skylight radiance data. The simulation procedure allows determination of which atmospheric layers influence both downwelling and upwelling radiation spectra.

A Time-Variant Reliability Model for Copper Bending Pipe under Seawater-Active Corrosion Based on the Stochastic Degradation Process

PubMed Central

Li, Mengmeng; Feng, Qiang; Yang, Dezhen

2018-01-01

In the degradation process, the randomness and multiplicity of variables are difficult to describe by mathematical models. However, they are common in engineering and cannot be neglected, so it is necessary to study this issue in depth. In this paper, the copper bending pipe in seawater piping systems is taken as the analysis object, and the time-variant reliability is calculated by solving the interference of limit strength and maximum stress. We did degradation experiments and tensile experiments on copper material, and obtained the limit strength at each time. In addition, degradation experiments on copper bending pipe were done and the thickness at each time has been obtained, then the response of maximum stress was calculated by simulation. Further, with the help of one kind of Monte Carlo method we propose, the time-variant reliability of copper bending pipe was calculated based on the stochastic degradation process and interference theory. Compared with traditional methods and verified by maintenance records, the results show that the time-variant reliability model based on the stochastic degradation process proposed in this paper has better applicability in the reliability analysis, and it can be more convenient and accurate to predict the replacement cycle of copper bending pipe under seawater-active corrosion. PMID:29584695

Characterization of High Explosives and Other Energetic Compounds by Computational Chemistry and Molecular Modeling: Experiments for Undergraduate Curriculum

ERIC Educational Resources Information Center

Bumpus, John A.; Lewis, Anne; Stotts, Corey; Cramer, Christopher J.

2007-01-01

Experiments suited for the undergraduate instructional laboratory in which the heats of formation of several aliphatic and aromatic compounds are calculated, are described. The experiments could be used to introduce students to commercially available computational chemistry and its thermodynamics, while assess and compare the energy content of…

Measurement Model and Precision Analysis of Accelerometers for Maglev Vibration Isolation Platforms.

PubMed

Wu, Qianqian; Yue, Honghao; Liu, Rongqiang; Zhang, Xiaoyou; Ding, Liang; Liang, Tian; Deng, Zongquan

2015-08-14

High precision measurement of acceleration levels is required to allow active control for vibration isolation platforms. It is necessary to propose an accelerometer configuration measurement model that yields such a high measuring precision. In this paper, an accelerometer configuration to improve measurement accuracy is proposed. The corresponding calculation formulas of the angular acceleration were derived through theoretical analysis. A method is presented to minimize angular acceleration noise based on analysis of the root mean square noise of the angular acceleration. Moreover, the influence of installation position errors and accelerometer orientation errors on the calculation precision of the angular acceleration is studied. Comparisons of the output differences between the proposed configuration and the previous planar triangle configuration under the same installation errors are conducted by simulation. The simulation results show that installation errors have a relatively small impact on the calculation accuracy of the proposed configuration. To further verify the high calculation precision of the proposed configuration, experiments are carried out for both the proposed configuration and the planar triangle configuration. On the basis of the results of simulations and experiments, it can be concluded that the proposed configuration has higher angular acceleration calculation precision and can be applied to different platforms.

Measurement Model and Precision Analysis of Accelerometers for Maglev Vibration Isolation Platforms

PubMed Central

Wu, Qianqian; Yue, Honghao; Liu, Rongqiang; Zhang, Xiaoyou; Ding, Liang; Liang, Tian; Deng, Zongquan

2015-01-01

High precision measurement of acceleration levels is required to allow active control for vibration isolation platforms. It is necessary to propose an accelerometer configuration measurement model that yields such a high measuring precision. In this paper, an accelerometer configuration to improve measurement accuracy is proposed. The corresponding calculation formulas of the angular acceleration were derived through theoretical analysis. A method is presented to minimize angular acceleration noise based on analysis of the root mean square noise of the angular acceleration. Moreover, the influence of installation position errors and accelerometer orientation errors on the calculation precision of the angular acceleration is studied. Comparisons of the output differences between the proposed configuration and the previous planar triangle configuration under the same installation errors are conducted by simulation. The simulation results show that installation errors have a relatively small impact on the calculation accuracy of the proposed configuration. To further verify the high calculation precision of the proposed configuration, experiments are carried out for both the proposed configuration and the planar triangle configuration. On the basis of the results of simulations and experiments, it can be concluded that the proposed configuration has higher angular acceleration calculation precision and can be applied to different platforms. PMID:26287203

Development of a Screening Model for Design and Costing of an Innovative Tailored Granular Activated Carbon Technology to Treat Perchlorate-Contaminated Water

DTIC Science & Technology

2007-03-01

column experiments were used to obtain model parameters . Cost data used in the model were based on conventional GAC installations, as modified to...43 Calculation of Parameters ...66 Determination of Parameter Values

John Bahcall and the Solar Neutrino Problem

NASA Astrophysics Data System (ADS)

Bahcall, Neta

2016-03-01

``I feel like dancing'', cheered John Bahcall upon hearing the exciting news from the SNO experiment in 2001. The results confirmed, with remarkable accuracy, John's 40-year effort to predict the rate of neutrinos from the Sun based on sophisticated Solar models. What began in 1962 by John Bahcall and Ray Davis as a pioneering project to test and confirm how the Sun shines, quickly turned into a four-decade-long mystery of the `Solar Neutrino Problem': John's models predicted a higher rate of neutrinos than detected by Davis and follow-up experiments. Was the theory of the Sun wrong? Were John's calculations in error? Were the neutrino experiments wrong? John worked tirelessly to understand the physics behind the Solar Neutrino Problem; he led the efforts to greatly increase the accurately of the solar model, to understand its seismology and neutrino fluxes, to use the neutrino fluxes as a test for new physics, and to advocate for important new experiments. It slowly became clear that none of the then discussed possibilities --- error in the Solar model or neutrino experiments --- was the culprit. The SNO results revealed that John's calculations, and hence the theory of the Solar model, have been correct all along. Comparison of the data with John's theory demanded new physics --- neutrino oscillations. The Solar Neutrino saga is one of the most amazing scientific stories of the century: exploring a simple question of `How the Sun Shines?' led to the discovery of new physics. John's theoretical calculations are an integral part of this journey; they provide the foundation for the Solar Neutrino Problem, for confirming how the Sun shines, and for the need of neutrino oscillations. His tenacious persistence, dedication, enthusiasm and love for the project, and his leadership and advocacy of neutrino physics over many decades are a remarkable story of scientific triumph. I know John is smiling today.

Computer modeling of high-voltage solar array experiment using the NASCAP/LEO (NASA Charging Analyzer Program/Low Earth Orbit) computer code

NASA Astrophysics Data System (ADS)

Reichl, Karl O., Jr.

1987-06-01

The relationship between the Interactions Measurement Payload for Shuttle (IMPS) flight experiment and the low Earth orbit plasma environment is discussed. Two interactions (parasitic current loss and electrostatic discharge on the array) may be detrimental to mission effectiveness. They result from the spacecraft's electrical potentials floating relative to plasma ground to achieve a charge flow equilibrium into the spacecraft. The floating potentials were driven by external biases applied to a solar array module of the Photovoltaic Array Space Power (PASP) experiment aboard the IMPS test pallet. The modeling was performed using the NASA Charging Analyzer Program/Low Earth Orbit (NASCAP/LEO) computer code which calculates the potentials and current collection of high-voltage objects in low Earth orbit. Models are developed by specifying the spacecraft, environment, and orbital parameters. Eight IMPS models were developed by varying the array's bias voltage and altering its orientation relative to its motion. The code modeled a typical low Earth equatorial orbit. NASCAP/LEO calculated a wide variety of possible floating potential and current collection scenarios. These varied directly with both the array bias voltage and with the vehicle's orbital orientation.

LDEF Satellite Radiation Analyses

NASA Technical Reports Server (NTRS)

Armstrong, T. W.; Colborn, B. L.

1996-01-01

Model calculations and analyses have been carried out to compare with several sets of data (dose, induced radioactivity in various experiment samples and spacecraft components, fission foil measurements, and LET spectra) from passive radiation dosimetry on the Long Duration Exposure Facility (LDEF) satellite, which was recovered after almost six years in space. The calculations and data comparisons are used to estimate the accuracy of current models and methods for predicting the ionizing radiation environment in low earth orbit. The emphasis is on checking the accuracy of trapped proton flux and anisotropy models.

Cumulus cloud model estimates of trace gas transports

NASA Technical Reports Server (NTRS)

Garstang, Michael; Scala, John; Simpson, Joanne; Tao, Wei-Kuo; Thompson, A.; Pickering, K. E.; Harris, R.

1989-01-01

Draft structures in convective clouds are examined with reference to the results of the NASA Amazon Boundary Layer Experiments (ABLE IIa and IIb) and calculations based on a multidimensional time dependent dynamic and microphysical numerical cloud model. It is shown that some aspects of the draft structures can be calculated from measurements of the cloud environment. Estimated residence times in the lower regions of the cloud based on surface observations (divergence and vertical velocities) are within the same order of magnitude (about 20 min) as model trajectory estimates.

Three-dimensional effects for radio frequency antenna modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carter, M.D.; Batchelor, D.B.; Stallings, D.C.

1993-09-01

Electromagnetic field calculations for radio frequency (rf) antennas in two dimensions (2-D) neglect finite antenna length effects as well as the feeders leading to the main current strap. Comparisons with experiments indicate that these 2-D calculations can overestimate the loading of the antenna and fail to give the correct reactive behavior. To study the validity of the 2-D approximation, the Multiple Antenna Implementation System (MAntIS) has been used to perform 3-D modeling of the power spectrum, plasma loading, and inductance for a relevant loop antenna design. Effects on antenna performance caused by feeders to the main current strap, conducting sidewalls,more » and finite phase velocity are considered. The plasma impedance matrix for the loading calculation is generated by use of the ORION-1D code. The 3-D model is benchmarked with the 2-D model in the 2-D limit. For finite-length antennas, inductance calculations are found to be in much more reasonable agreement with experiments for 3-D modeling than for the 2-D estimates. The modeling shows that the feeders affect the launched power spectrum in an indirect way by forcing the driven rf current to return in the antenna sidewalls rather than in the plasma as in the 2-D model. Thus, the feeders have much more influence than the plasma on the currents that return in the sidewall. It has also been found that poloidal dependencies in the plasma impedance matrix can reduce the loading from that predicted in the 2-D model. For some plasma parameters, the combined 3-D effects can lead to a reduction in the predicted loading by as much as a factor of 2 from that given by the 2-D model.« less

Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction.

PubMed

Palmer, David S; Frolov, Andrey I; Ratkova, Ekaterina L; Fedorov, Maxim V

2010-12-15

We report a simple universal method to systematically improve the accuracy of hydration free energies calculated using an integral equation theory of molecular liquids, the 3D reference interaction site model. A strong linear correlation is observed between the difference of the experimental and (uncorrected) calculated hydration free energies and the calculated partial molar volume for a data set of 185 neutral organic molecules from different chemical classes. By using the partial molar volume as a linear empirical correction to the calculated hydration free energy, we obtain predictions of hydration free energies in excellent agreement with experiment (R = 0.94, σ = 0.99 kcal mol (- 1) for a test set of 120 organic molecules).

Charge deposition model for investigating SE-microdose effect in trench power MOSFETs

NASA Astrophysics Data System (ADS)

Xin, Wan; Weisong, Zhou; Daoguang, Liu; Hanliang, Bo; Jun, Xu

2015-05-01

It was demonstrated that heavy ions can induce large current—voltage (I-V) characteristics shift in commercial trench power MOSFETs, named single event microdose effect (SE-microdose effect). A model is presented to describe this effect. This model calculates the charge deposition by a single heavy ion hitting oxide and the subsequent charge transport under an electric field. Holes deposited at the SiO2/Si interface by a Xe ion are calculated by using this model. The calculated results were then used in Sentaurus TCAD software to simulate a trench power MOSFET's I-V curve shift after a Xe ion has hit it. The simulation results are consistent with the related experiment's data. In the end, several factors which affect the SE-microdose effect in trench power MOSFETs are investigated by using this model.

Helium diffusion in the sun

NASA Technical Reports Server (NTRS)

Bahcall, J. N.; Pinsonneault, M. H.

1992-01-01

We calculate improved standard solar models using the new Livermore (OPAL) opacity tables, an accurate (exportable) nuclear energy generation routine which takes account of recent measurements and analyses, and the recent Anders-Grevesse determination of heavy element abundances. We also evaluate directly the effect of the diffusion of helium with respect to hydrogen on the calculated neutrino fluxes, on the primordial solar helium abundance, and on the depth of the convective zone. Helium diffusion increases the predicted event rates by about 0.8 SNU, or 11 percent of the total rate, in the chlorine solar neutrino experiment, by about 3.5 SNU, or 3 percent, in the gallium solar neutrino experiments, and by about 12 percent in the Kamiokande and SNO solar neutrino experiments. The best standard solar model including helium diffusion and the most accurate nuclear parameters, element abundances, and radiative opacity predicts a value of 8.0 SNU +/- 3.0 SNU for the C1-37 experiment and 132 +21/-17 SNU for the Ga - 71 experiment, where the uncertainties include 3 sigma errors for all measured input parameters.

Simulation Computation of 430 Ferritic Stainless Steel Solidification

NASA Astrophysics Data System (ADS)

Pang, Ruipeng; Li, Changrong; Wang, Fuming; Hu, Lifu

The solidification structure of 430 ferritic stainless steel has been calculated in the solidification process by using 3D-CAFE model under the condition of water cooling. The calculated results consistent with those obtained from experiment. Under watercooling condition, the solidification structure consists of chilled layer, columnar grain zone, transition zone and equiaxed grain zone.

Computational modeling of joint U.S.-Russian experiments relevant to magnetic compression/magnetized target fusion (MAGO/MTF)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sheehey, P.T.; Faehl, R.J.; Kirkpatrick, R.C.

1997-12-31

Magnetized Target Fusion (MTF) experiments, in which a preheated and magnetized target plasma is hydrodynamically compressed to fusion conditions, present some challenging computational modeling problems. Recently, joint experiments relevant to MTF (Russian acronym MAGO, for Magnitnoye Obzhatiye, or magnetic compression) have been performed by Los Alamos National Laboratory and the All-Russian Scientific Research Institute of Experimental Physics (VNIIEF). Modeling of target plasmas must accurately predict plasma densities, temperatures, fields, and lifetime; dense plasma interactions with wall materials must be characterized. Modeling of magnetically driven imploding solid liners, for compression of target plasmas, must address issues such as Rayleigh-Taylor instability growthmore » in the presence of material strength, and glide plane-liner interactions. Proposed experiments involving liner-on-plasma compressions to fusion conditions will require integrated target plasma and liner calculations. Detailed comparison of the modeling results with experiment will be presented.« less

Revalidation studies of Mark 16 experiments: J70

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, S.Y.

1993-10-25

The MGBS-TGAL combination of the J70 criticality modules was validated for Mark 16 lattices by H. K. Clark as reported in DPST-83-1025. Unfortunately, the records of the calculations reported can not be retrieved and the descriptions of the modeling used are not fully provided in DPST-83-1025. The report does not describe in detail how to model the experiments and how to set up the input. The computer output for the cases reported in the memorandum can not be located in files. The MGBS-TGAL calculations reported in DPST-83-1025 have been independently reperformed to provide retrievable record copies of the calculations, tomore » provide a detailed description and discussion of the methodology used, and to serve as a training exercise for a novice criticality safety engineer. The current results reproduce Clark`s reported results to within about 0.01% or better. A procedure to perform these and similar calculations is given in this report, with explanation of the methodology choices provided. Copies of the computer output have been made via microfiche and will be maintained in APG files.« less

The calculation of neutron capture gamma-ray yields for space shielding applications

NASA Technical Reports Server (NTRS)

Yost, K. J.

1972-01-01

The application of nuclear models to the calculation of neutron capture and inelastic scattering gamma yields is discussed. The gamma ray cascade model describes the cascade process in terms of parameters which either: (1) embody statistical assumptions regarding electric and magnetic multipole transition strengths, level densities, and spin and parity distributions or (2) are fixed by experiment such as measured energies, spin and parity values, and transition probabilities for low lying states.

Optical model analyses of galactic cosmic ray fragmentation in hydrogen targets

NASA Technical Reports Server (NTRS)

Townsend, Lawrence W.

1993-01-01

Quantum-mechanical optical model methods for calculating cross sections for the fragmentation of galactic cosmic ray nuclei by hydrogen targets are presented. The fragmentation cross sections are calculated with an abrasion-ablation collision formalism. Elemental and isotopic cross sections are estimated and compared with measured values for neon, sulfur, and calcium ions at incident energies between 400A MeV and 910A MeV. Good agreement between theory and experiment is obtained.

Controllable atomistic graphene oxide model and its application in hydrogen sulfide removal.

PubMed

Huang, Liangliang; Seredych, Mykola; Bandosz, Teresa J; van Duin, Adri C T; Lu, Xiaohua; Gubbins, Keith E

2013-11-21

The determination of an atomistic graphene oxide (GO) model has been challenging due to the structural dependence on different synthesis methods. In this work we combine temperature-programmed molecular dynamics simulation techniques and the ReaxFF reactive force field to generate realistic atomistic GO structures. By grafting a mixture of epoxy and hydroxyl groups to the basal graphene surface and fine-tuning their initial concentrations, we produce in a controllable manner the GO structures with different functional groups and defects. The models agree with structural experimental data and with other ab initio quantum calculations. Using the generated atomistic models, we perform reactive adsorption calculations for H2S and H2O∕H2S mixtures on GO materials and compare the results with experiment. We find that H2S molecules dissociate on the carbonyl functional groups, and H2O, CO2, and CO molecules are released as reaction products from the GO surface. The calculation reveals that for the H2O∕H2S mixtures, H2O molecules are preferentially adsorbed to the carbonyl sites and block the potential active sites for H2S decomposition. The calculation agrees well with the experiments. The methodology and the procedure applied in this work open a new door to the theoretical studies of GO and can be extended to the research on other amorphous materials.

DSMC simulations of shock tube experiments for the dissociation rate of nitrogen

NASA Astrophysics Data System (ADS)

Bird, G. A.

2012-11-01

The DSMC method has been used to simulate the flow associated with several experiments that led to predictions of the dissociation rate in nitrogen. One involved optical interferometry to determine the density behind strong shock wave and the other involved the measurement of the shock tube end-wall pressure after the reflection of a similar shock wave. DSMC calculations for the un-reflected shock wave were made with the older TCE model that converts rate coefficients to reaction cross-sections, with the newer Q-K model that predicts the rates and with a set of reaction cross-sections for nitrogen dissociation from QCT calculations. A comparison of the resulting density profiles with the measured profile provides a test of the validity of the DSMC chemistry models. The DSMC reaction rates were sampled directly in the DSMC calculation, both far downstream where the flow is in equilibrium and in the non-equilibrium region immediately behind the shock. This permits a critical evaluation of data reduction procedures that were employed to deduce the dissociation rate from the measured quantities.

Establishing column batch repeatability according to Quality by Design (QbD) principles using modeling software.

PubMed

Rácz, Norbert; Kormány, Róbert; Fekete, Jenő; Molnár, Imre

2015-04-10

Column technology needs further improvement even today. To get information of batch-to-batch repeatability, intelligent modeling software was applied. Twelve columns from the same production process, but from different batches were compared in this work. In this paper, the retention parameters of these columns with real life sample solutes were studied. The following parameters were selected for measurements: gradient time, temperature and pH. Based on calculated results, batch-to-batch repeatability of BEH columns was evaluated. Two parallel measurements on two columns from the same batch were performed to obtain information about the quality of packing. Calculating the average of individual working points at the highest critical resolution (R(s,crit)) it was found that the robustness, calculated with a newly released robustness module, had a success rate >98% among the predicted 3(6) = 729 experiments for all 12 columns. With the help of retention modeling all substances could be separated independently from the batch and/or packing, using the same conditions, having high robustness of the experiments. Copyright © 2015 Elsevier B.V. All rights reserved.

An Evaluation of the Scattering Law for Light and Heavy Water in ENDF-6 Format, Based on Experimental Data and Molecular Dynamics

NASA Astrophysics Data System (ADS)

Márquez Damián, J. I.; Granada, J. R.; Malaspina, D. C.

2014-04-01

In this work we present an evaluation in ENDF-6 format of the scattering law for light and heavy water computed using the LEAPR module of NJOY99. The models used in this evaluation are based on experimental data on light water dynamics measured by Novikov, partial structure factors obtained by Soper, and molecular dynamics calculations performed with GROMACS using a reparameterized version of the flexible SPC model by Toukan and Rahman. The models use the Egelstaff-Schofield diffusion equation for translational motion, and a continuous spectrum calculated from the velocity autocorrelation function computed with GROMACS. The scattering law for H in H2O is computed using the incoherent approximation, and the scattering law D and O in D2O are computed using the Sköld approximation for coherent scattering. The calculations show significant improvement over ENDF/B-VI and ENDF/B-VII when compared with measurements of the total cross section, differential scattering experiments and quasi-elastic neutron scattering experiments (QENS).

CFD Modeling of the Multipurpose Hydrogen Test Bed (MHTB) Self-Pressurization and Spray Bar Mixing Experiments in Normal Gravity: Effect of Accommodation Coefficient on the Tank Pressure

NASA Technical Reports Server (NTRS)

Kartuzova, Olga; Kassemi, Mohammad

2015-01-01

In this paper, a computational model that describes pressure control phase of a typical MHTB experiment will be presented. The fidelity of the model will be assessed by comparing the models predictions with MHTB experimental data. In this paper CFD results for MHTB spray bar cooling case with 50 tank fill ratio will be presented and analyzed. Effect of accommodation coefficient for calculating droplet-ullage mass transfer will be evaluated.

Evaluation of Flow Biosensor Technology in a Chronically-Instrumented Non-Human Primate Model

NASA Technical Reports Server (NTRS)

Koenig, S. C.; Reister, C.; Schaub, J.; Muniz, G.; Ferguson, T.; Fanton, J. W.

1995-01-01

The Physiology Research Branch of Brooks AFB conducts both human and non-human primate experiments to determine the effects of microgravity and hypergravity on the cardiovascular system and to indentify the particular mechanisms that invoke these responses. Primary investigative research efforts in a non-human primate model require the calculation of total peripheral resistance (TPR), systemic arterial compliance (SAC), and pressure-volume loop characteristics. These calculations require beat-to-beat measurement of aortic flow. We have evaluated commercially available electromagnetic (EMF) and transit-time flow measurement techniques. In vivo and in vitro experiments demonstrated that the average error of these techniques is less than 25 percent for EMF and less than 10 percent for transit-time.

A molecular dynamics simulation study of chloroform

NASA Astrophysics Data System (ADS)

Tironi, Ilario G.; van Gunsteren, Wilfred F.

Three different chloroform models have been investigated using molecular dynamics computer simulation. The thermodynamic, structural and dynamic properties of the various models were investigated in detail. In particular, the potential energies, diffusion coefficients and rotational correlation times obtained for each model are compared with experiment. It is found that the theory of rotational Brownian motion fails in describing the rotational diffusion of chloroform. The force field of Dietz and Heinzinger was found to give good overall agreement with experiment. An extended investigation of this chloroform model has been performed. Values are reported for the isothermal compressibility, the thermal expansion coefficient and the constant volume heat capacity. The values agree well with experiment. The static and frequency dependent dielectric permittivity were computed from a 1·2 ns simulation conducted under reaction field boundary conditions. Considering the fact that the model is rigid with fixed partial charges, the static dielectric constant and Debye relaxation time compare well with experiment. From the same simulation the shear viscosity was computed using the off-diagonal elements of the pressure tensor, both via an Einstein type relation and via a Green-Kubo equation. The calculated viscosities show good agreement with experimental values. The excess Helmholtz energy is calculated using the thermodynamic integration technique and simulations of 50 and 80 ps. The value obtained for the excess Helmholtz energy matches the theoretical value within a few per cent.

Electronic polarization effect on low-frequency infrared and Raman spectra of aprotic solvent: Molecular dynamics simulation study with charge response kernel by second order Møller-Plesset perturbation method

NASA Astrophysics Data System (ADS)

Isegawa, Miho; Kato, Shigeki

2007-12-01

Low-frequency infrared (IR) and depolarized Raman scattering (DRS) spectra of acetonitrile, methylene chloride, and acetone liquids are simulated via molecular dynamics calculations with the charge response kernel (CRK) model obtained at the second order Møller-Plesset perturbation (MP2) level. For this purpose, the analytical second derivative technique for the MP2 energy is employed to evaluate the CRK matrices. The calculated IR spectra reasonably agree with the experiments. In particular, the agreement is excellent for acetone because the present CRK model well reproduces the experimental polarizability in the gas phase. The importance of interaction induced dipole moments in characterizing the spectral shapes is stressed. The DRS spectrum of acetone is mainly discussed because the experimental spectrum is available only for this molecule. The calculated spectrum is close to the experiment. The comparison of the present results with those by the multiple random telegraph model is also made. By decomposing the polarizability anisotropy time correlation function to the contributions from the permanent, induced polarizability and their cross term, a discrepancy from the previous calculations is observed in the sign of permanent-induce cross term contribution. The origin of this discrepancy is discussed by analyzing the correlation functions for acetonitrile.

Derivation of Pitzer Interaction Parameters for an Aqueous Species Pair of Sodium and Iron(II)-Citrate Complex

NASA Astrophysics Data System (ADS)

Jang, J. H.; Nemer, M.

2015-12-01

The U.S. DOE Waste Isolation Pilot Plant (WIPP) is a deep underground repository for the permanent disposal of transuranic (TRU) radioactive waste. The WIPP is located in the Permian Delaware Basin near Carlsbad, New Mexico, U.S.A. The TRU waste includes, but is not limited to, iron-based alloys and the complexing agent, citric acid. Iron is also present from the steel used in the waste containers. The objective of this analysis is to derive the Pitzer activity coefficients for the pair of Na+ and FeCit- complex to expand current WIPP thermodynamic database. An aqueous model for the dissolution of Fe(OH)2(s) in a Na3Cit solution was fitted to the experimentally measured solubility data. The aqueous model consists of several chemical reactions and related Pitzer interaction parameters. Specifically, Pitzer interaction parameters for the Na+ and FeCit- pair (β(0), β(1), and Cφ) plus the stability constant for species of FeCit- were fitted to the experimental data. Anoxic gloveboxes were used to keep the oxygen level low (<1 ppm) throughout the experiments due to redox sensitivity. EQ3NR, a computer program for geochemical aqueous speciation-solubility calculations, packaged in EQ3/6 v.8.0a, calculates the aqueous speciation and saturation index using an aqueous model addressed in EQ3/6's database. The saturation index indicates how far the system is from equilibrium with respect to the solid of interest. Thus, the smaller the sum of squared saturation indices that the aqueous model calculates for the given number of experiments, the more closely the model attributes equilibrium to each individual experiment with respect to the solid of interest. The calculation of aqueous speciation and saturation indices was repeated by adjusting stability constant of FeCit-, β(0), β(1), and Cφ in the database until the values are found that make the sum of squared saturation indices the smallest for the given number of experiments. Results will be presented at the time of conference.

A three-dimensional finite element model of near-field scanning microwave microscopy

NASA Astrophysics Data System (ADS)

Balusek, Curtis; Friedman, Barry; Luna, Darwin; Oetiker, Brian; Babajanyan, Arsen; Lee, Kiejin

2012-10-01

A three-dimensional finite element model of an experimental near-field scanning microwave microscope (NSMM) has been developed and compared to experiment on non conducting samples. The microwave reflection coefficient S11 is calculated as a function of frequency with no adjustable parameters. There is qualitative agreement with experiment in that the resonant frequency can show a sizable increase with sample dielectric constant; a result that is not obtained with a two-dimensional model. The most realistic model shows a semi-quantitative agreement with experiment. The effect of different sample thicknesses and varying tip sample distances is investigated numerically and shown to effect NSMM performance in a way consistent with experiment. Visualization of the electric field indicates that the field is primarily determined by the shape of the coupling hooks.

Is the Water Heating Curve as Described?

ERIC Educational Resources Information Center

Riveros, H. G.; Oliva, A. I.

2008-01-01

We analysed the heating curve of water which is described in textbooks. An experiment combined with some simple heat transfer calculations is discussed. The theoretical behaviour can be altered by changing the conditions under which the experiment is modelled. By identifying and controlling the different parameters involved during the heating…

Three-dimensional assessment of scoliosis based on ultrasound data

NASA Astrophysics Data System (ADS)

Zhang, Junhua; Li, Hongjian; Yu, Bo

2015-12-01

In this study, an approach was proposed to assess the 3D scoliotic deformity based on ultrasound data. The 3D spine model was reconstructed by using a freehand 3D ultrasound imaging system. The geometric torsion was then calculated from the reconstructed spine model. A thoracic spine phantom set at a given pose was used in the experiment. The geometric torsion of the spine phantom calculated from the freehand ultrasound imaging system was 0.041 mm-1 which was close to that calculated from the biplanar radiographs (0.025 mm-1). Therefore, ultrasound is a promising technique for the 3D assessment of scoliosis.

Validation of the MCNP computational model for neutron flux distribution with the neutron activation analysis measurement

NASA Astrophysics Data System (ADS)

Tiyapun, K.; Chimtin, M.; Munsorn, S.; Somchit, S.

2015-05-01

The objective of this work is to demonstrate the method for validating the predication of the calculation methods for neutron flux distribution in the irradiation tubes of TRIGA research reactor (TRR-1/M1) using the MCNP computer code model. The reaction rate using in the experiment includes 27Al(n, α)24Na and 197Au(n, γ)198Au reactions. Aluminium (99.9 wt%) and gold (0.1 wt%) foils and the gold foils covered with cadmium were irradiated in 9 locations in the core referred to as CT, C8, C12, F3, F12, F22, F29, G5, and G33. The experimental results were compared to the calculations performed using MCNP which consisted of the detailed geometrical model of the reactor core. The results from the experimental and calculated normalized reaction rates in the reactor core are in good agreement for both reactions showing that the material and geometrical properties of the reactor core are modelled very well. The results indicated that the difference between the experimental measurements and the calculation of the reactor core using the MCNP geometrical model was below 10%. In conclusion the MCNP computational model which was used to calculate the neutron flux and reaction rate distribution in the reactor core can be used for others reactor core parameters including neutron spectra calculation, dose rate calculation, power peaking factors calculation and optimization of research reactor utilization in the future with the confidence in the accuracy and reliability of the calculation.

Metamodels for Ozone: Comparison of Three Estimation Techniques

EPA Science Inventory

A metamodel for ozone is a mathematical relationship between the inputs and outputs of an air quality modeling experiment, permitting calculation of outputs for scenarios of interest without having to run the model again. In this study we compare three metamodel estimation techn...

Study of Wind Effects on Unique Buildings

NASA Astrophysics Data System (ADS)

Olenkov, V.; Puzyrev, P.

2017-11-01

The article deals with a numerical simulation of wind effects on the building of the Church of the Intercession of the Holy Virgin in the village Bulzi of the Chelyabinsk region. We presented a calculation algorithm and obtained pressure fields, velocity fields and the fields of kinetic energy of a wind stream, as well as streamlines. Computational fluid dynamic (CFD) evolved three decades ago at the interfaces of calculus mathematics and theoretical hydromechanics and has become a separate branch of science the subject of which is a numerical simulation of different fluid and gas flows as well as the solution of arising problems with the help of methods that involve computer systems. This scientific field which is of a great practical value is intensively developing. The increase in CFD-calculations is caused by the improvement of computer technologies, creation of multipurpose easy-to-use CFD-packagers that are available to a wide group of researchers and cope with various tasks. Such programs are not only competitive in comparison with physical experiments but sometimes they provide the only opportunity to answer the research questions. The following advantages of computer simulation can be pointed out: a) Reduction in time spent on design and development of a model in comparison with a real experiment (variation of boundary conditions). b) Numerical experiment allows for the simulation of conditions that are not reproducible with environmental tests (use of ideal gas as environment). c) Use of computational gas dynamics methods provides a researcher with a complete and ample information that is necessary to fully describe different processes of the experiment. d) Economic efficiency of computer calculations is more attractive than an experiment. e) Possibility to modify a computational model which ensures efficient timing (change of the sizes of wall layer cells in accordance with the chosen turbulence model).

The effects of laser absorption on direct-drive capsule experiments at OMEGA

NASA Astrophysics Data System (ADS)

Dodd, E. S.; Benage, J. F.; Kyrala, G. A.; Wilson, D. C.; Wysocki, F. J.; Seka, W.; Glebov, V. Yu.; Stoeckl, C.; Frenje, J. A.

2012-04-01

The yield of an inertial confinement fusion capsule can be greatly affected by the inclusion of high-Z material in the fuel, either intentionally as a diagnostic or from mixing due to hydrodynamic instabilities. To validate calculations of these conditions, glass shell targets filled with a D2 and 3He fuel mixture were fielded in experiments with controlled amounts of pre-mixed Ar, Kr, or Xe. The experiments were fielded at the OMEGA laser [T. R. Boehly et al., Opt. Commun. 133, 495 (1997)] using 1.0 ns square laser pulses having a total energy 23 kJ and direct drive illumination of shells with an outer diameter of ˜925 μm and a thickness of ˜5 μm. Data were collected and compared to one-dimensional integrated models for yield and burn-temperature measurements. This paper presents a critical examination of the calculational assumptions used in our experimental modeling. A modified treatment of laser-capsule interaction improves the match to the measured scattered laser light and also improves agreement for yields, burn-temperatures, and the fuel compression as measured by the ratio of two yields. Remaining discrepancies between measurement and calculation will also be discussed.

[Space radiation doses in the anthropomorphous phantom in space experiment "Matryeshka-R" and spacesuit "Orlan-M" during extravehicular activity].

PubMed

Kartashov, D A; Petrov, V M; Kolomenskiĭ, A V; Akatov, Iu A; Shurshakov, V A

2010-01-01

Russian space experiment "Matryeshka-R" was conducted in 2004-2005 to study dose distribution in the body of anthropomorphous phantom inserted in a spacesuit imitating container mounted on outer surface of the ISS Service module (experiment "Matryeshka"). The objective was to compare doses inside the phantom in the container to human body donned in spacesuit "Orlan-M" during extravehicular activity (EVA). The shielding function was calculated using the geometric model, specification of the phantom shielded by the container, "Orlan-M" description, and results of ground-based estimation of shielding effectiveness by gamma-raying. Doses were calculated from the dose attenuation curves obtained for galactic cosmic rays, and the AE-8/AP-8 models of electron and proton flows in Earth's radiation belt. Calculated ratios of equivalent doses in representative points of the body critical organs to analogous doses in phantom "Matryeshka" H(ORLAN-M)/H(Matryeshka) for identical radiation conditions vary with organs and solar activity in the range from 0.1 to 1.8 with organs and solar activity. These observations should be taken into account when applying Matryeshka data to the EVA conditions.

The role of ocean-atmosphere interaction in Typhoon Sinlaku (2008) using a regional coupled data assimilation system

NASA Astrophysics Data System (ADS)

Wada, Akiyoshi; Kunii, Masaru

2017-05-01

For improving analyses of tropical cyclone (TC) and sea surface temperature (SST) and thereby TC simulations, a regional mesoscale strongly coupled atmosphere-ocean data assimilation system was developed with the local ensemble transform Kalman filter (LETKF) implemented with the Japan Meteorological Agency's nonhydrostatic model (NHM) coupled with a multilayer ocean model and the third-generation ocean wave model. The NHM-LETKF coupled data assimilation system was applied to Typhoon Sinlaku (2008) along with the original NHM-LETKF system to investigate the sensitivity of Sinlaku to SST assimilation with the Level 2 Pre-processed (L2P) standard product of satellite SST. SST calculated in the coupled-assimilation experiment with the coupled data assimilation system and the satellite SST (CPL) showed a better correlation with Optimally Interpolated SST than SST used in the control experiment with the original NHM-LETKF (CNTL) and SST calculated in the succession experiment with the coupled system without satellite SST (SUCC). The time series in the CPL experiment well captured the variation in the SST observed at the Kuroshio Extension Observation buoy site. In addition, TC-induced sea surface cooling was analyzed more realistically in the CPL experiment than that in the CNTL and SUCC experiments. However, the central pressure analyzed in each three experiments was overestimated compared with the Regional Specialized Meteorological Center Tokyo best-track central pressure, mainly due to the coarse horizontal resolution of 15 km. The 96 h TC simulations indicated that the CPL experiment provided more favorable initial and boundary conditions than the CNTL experiment to simulate TC tracks more accurately.

Conserved charge fluctuations at vanishing and non-vanishing chemical potential

NASA Astrophysics Data System (ADS)

Karsch, Frithjof

2017-11-01

Up to 6th order cumulants of fluctuations of net baryon-number, net electric charge and net strangeness as well as correlations among these conserved charge fluctuations are now being calculated in lattice QCD. These cumulants provide a wealth of information on the properties of strong-interaction matter in the transition region from the low temperature hadronic phase to the quark-gluon plasma phase. They can be used to quantify deviations from hadron resonance gas (HRG) model calculations which frequently are used to determine thermal conditions realized in heavy ion collision experiments. Already some second order cumulants like the correlations between net baryon-number and net strangeness or net electric charge differ significantly at temperatures above 155 MeV in QCD and HRG model calculations. We show that these differences increase at non-zero baryon chemical potential constraining the applicability range of HRG model calculations to even smaller values of the temperature.

Model for the Operation of a Monolayer MoS2 Thin-Film Transistor with Charges Trapped near the Channel Interface

NASA Astrophysics Data System (ADS)

Hur, Ji-Hyun; Park, Junghak; Kim, Deok-kee; Jeon, Sanghun

2017-04-01

We propose a model that describes the operation characteristics of a two-dimensional electron gas (2DEG) in a monolayer transition-metal dichalcogenide thin-film transistor (TFT) having trapped charges near the channel interface. We calculate the drift mobility of the carriers scattered by charged defects located in the channel or near the channel interfaces. The calculated drift mobility is a function of the 2DEG areal density of interface traps. Finally, we calculate the model transfer (ID-VG S ) and output (ID-VS D ) characteristics and verify them by comparing with the experimental results performed with monolayer MoS2 TFTs. We find the modeled results to be excellently consistent with the experiments. This proposed model can be utilized for measuring the interface-trapped charge and trap site densities from the measured transfer curves directly, avoiding more complicated and expensive measurement methods.

Rock physics properties of some lunar samples

NASA Technical Reports Server (NTRS)

Warren, N.; Trice, R.; Anderson, O. L.; Soga, N.

1973-01-01

Linear strains and acoustic velocity data for lunar samples under uniaxial and hydrostatic loading are presented. Elastic properties are presented for 60335,20; 15555,68; 15498,23; and 12063,97. Internal friction data are summarized for a number of artificial lunar glasses with compositions similar to lunar rocks 12009, 12012, 14305, 15021, and 15555. Zero porosity model-rock moduli are calculated for a number of lunar model-rocks, with mineralogies similar to Apollo 12, 14, and 16 rocks. Model-rock calculations indicate that rock types in the troctolitic composition range may provide reasonable modeling of the lunar upper mantle. Model calculations involving pore crack effects are compatible with a strong dependence of rock moduli on pore strain, and therefore of rock velocities on nonhydrostatic loading. The high velocity of rocks under uniaxial loading appears to be compatible with, and may aid in, interpretation of near-surface velocity profiles observed in the active seismic experiment.

One-dimensional thermohydraulic code THESEUS and its application to chilldown process simulation in two-phase hydrogen flows

NASA Astrophysics Data System (ADS)

Papadimitriou, P.; Skorek, T.

THESUS is a thermohydraulic code for the calculation of steady state and transient processes of two-phase cryogenic flows. The physical model is based on four conservation equations with separate liquid and gas phase mass conservation equations. The thermohydraulic non-equilibrium is calculated by means of evaporation and condensation models. The mechanical non-equilibrium is modeled by a full-range drift-flux model. Also heat conduction in solid structures and heat exchange for the full spectrum of heat transfer regimes can be simulated. Test analyses of two-channel chilldown experiments and comparisons with the measured data have been performed.

An assessment of RELAP5-3D using the Edwards-O'Brien Blowdown problem

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tomlinson, E.T.; Aumiller, D.L.

1999-07-01

The RELAP5-3D (version bt) computer code was used to assess the United States Nuclear Regulatory Commission's Standard Problem 1 (Edwards-O'Brien Blowdown Test). The RELAP5-3D standard installation problem based on the Edwards-O'Brien Blowdown Test was modified to model the appropriate initial conditions and to represent the proper location of the instruments present in the experiment. The results obtained using the modified model are significantly different from the original calculation indicating the need to model accurately the experimental conditions if an accurate assessment of the calculational model is to be obtained.

Probing the Structure of {sup 74}Ge Nucleus with Coupled-channels Analysis of {sup 74}Ge+{sup 74}Ge Fusion Reaction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zamrun F, Muhammad; Jurusan Fisika FMIPA, Universitas Haluoleo, Kendari, Sulawesi Tenggara, 93232; Kasim, Hasan Abu

2010-12-23

We study the fusion reaction of the {sup 74}Ge+{sup 74}Ge system in term of the full order coupled-channels formalism. We especially calculated the fusion cross section as well as the fusion barrier distribution of this reaction using transition matrix suggested by recent Coulomb excitation experiment. We compare the results with the one obtained by coupling matrix based on pure vibrational and rotational models. The present coupled-channels calculations for the barrier distributions obtained using experiment coupling matrix is in good agreement with the one obtained with vibrational model, in contrast to the rotational model. This is indicates that {sup 74}Ge nucleusmore » favor a spherical shape than a deformed shape in its ground state. Our results will resolve the debates concerning the structure of this nucleus.« less

Laser Blow-Off Impurity Injection Experiments at the HSX Stellarator

NASA Astrophysics Data System (ADS)

Castillo, J. F.; Bader, A.; Likin, K. M.; Anderson, D. T.; Anderson, F. S. B.; Kumar, S. T. A.; Talmadge, J. N.

2017-10-01

Results from the HSX laser blow-off experiment are presented and compared to a synthetic diagnostic implemented in the STRAHL impurity transport modeling code in order to measure the impurity transport diffusivity and convective velocity. A laser blow-off impurity injection system is used to rapidly deposit a small, controlled quantity of aluminum into the confinement volume. Five AXUV photodiode arrays are used to take time-resolved measurements of the impurity radiation. The spatially one-dimensional impurity transport code STRAHL is used to calculate a time-dependent plasma emissivity profile. Modeled intensity signals calculated from a synthetic diagnostic code provide direct comparison between plasma simulation and experimental results. An optimization algorithm with impurity transport coefficients acting as free parameters is used to fit the model to experimental data. This work is supported by US DOE Grant DE-FG02-93ER54222.

Comments on "Modified wind chill temperatures determined by a whole body thermoregulation model and human-based convective coefficients" by Ben Shabat, Shitzer and Fiala (2013) and "Facial convective heat exchange coefficients in cold and windy environments estimated from human experiments" by Ben Shabat and Shitzer (2012)

NASA Astrophysics Data System (ADS)

Osczevski, Randall J.

2014-08-01

Ben Shabat et al. (Int J Biometeorol 56(4):639-51, 2013) present revised charts for wind chill equivalent temperatures (WCET) and facial skin temperatures (FST) that differ significantly from currently accepted charts. They credit these differences to their more sophisticated calculation model and to the human-based equation that it used for finding the convective heat transfer coefficient (Ben Shabat and Shitzer, Int J Biometeorol 56:639-651, 2012). Because a version of the simple model that was used to create the current charts accurately reproduces their results when it uses the human-based equation, the differences that they found must be entirely due to this equation. In deriving it, Ben Shabat and Shitzer assumed that all of the heat transfer from the surface of their cylindrical model was due to forced convection alone. Because several modes of heat transfer were occurring in the human experiments they were attempting to simulate, notably radiation, their coefficients are actually total external heat transfer coefficients, not purely convective ones, as the calculation models assume. Data from the one human experiment that used heat flux sensors supports this conclusion and exposes the hazard of using a numerical model with several adjustable parameters that cannot be measured. Because the human-based equation is faulty, the values in the proposed charts are not correct. The equation that Ben Shabat et al. (Int J Biometeorol 56(4):639-51, 2013) propose to calculate WCET should not be used.

Hardware architecture for projective model calculation and false match refining using random sample consensus algorithm

NASA Astrophysics Data System (ADS)

Azimi, Ehsan; Behrad, Alireza; Ghaznavi-Ghoushchi, Mohammad Bagher; Shanbehzadeh, Jamshid

2016-11-01

The projective model is an important mapping function for the calculation of global transformation between two images. However, its hardware implementation is challenging because of a large number of coefficients with different required precisions for fixed point representation. A VLSI hardware architecture is proposed for the calculation of a global projective model between input and reference images and refining false matches using random sample consensus (RANSAC) algorithm. To make the hardware implementation feasible, it is proved that the calculation of the projective model can be divided into four submodels comprising two translations, an affine model and a simpler projective mapping. This approach makes the hardware implementation feasible and considerably reduces the required number of bits for fixed point representation of model coefficients and intermediate variables. The proposed hardware architecture for the calculation of a global projective model using the RANSAC algorithm was implemented using Verilog hardware description language and the functionality of the design was validated through several experiments. The proposed architecture was synthesized by using an application-specific integrated circuit digital design flow utilizing 180-nm CMOS technology as well as a Virtex-6 field programmable gate array. Experimental results confirm the efficiency of the proposed hardware architecture in comparison with software implementation.

Measurement of the Neutron Beta Decay Lifetime using Magnetically Trapped Ultracold Neutrons

NASA Astrophysics Data System (ADS)

Adamek, Evan Robert

The neutron lifetime is an important parameter in the Standard Model of particle physics, with influences on the electroweak interaction and on Big Bang nucleosynthesis. Measurements of this quantity in cold beam experiments and in experiments using ultracold neutrons (UCN) disagree; this discrepancy may indicate that these measurements possess unaccounted-for systematic errors. The UCNtau experiment at Los Alamos Neutron Science Center (LANSCe) utilizes an asymmetrical magneto-gravitational storage volume with an in-situ vanadium detector. This setup is designed to either avoid or control many of the weaknesses that reduce systematic precision in other UCN lifetime experiments. Controlling for the many measurable errors requires detailed calculation and simulation, aided, for example, by the Geant4 Monte Carlo particle transport toolkit, which has been used to create a high fidelity model of the UCNtau experiment for modeling UCN transport, storage, and detection. Through the course of running the experiment, improvements in knowledge of particle measurement have led to improvements to the transport and to the detectors used in various parts of the experiment. With the experimental setup optimized to account for the subtleties of the measurement, the 2014-2015 beam period at LANSCe generated 85 measurement runs from which we could calculate the storage lifetime. Careful analysis of the effects of background on the vanadium detector assembly allowed for elimination of undesired signal and allowed for the extraction of a preliminary value for the neutron lifetime and the determination of areas to improve for the following run cycle.

CPMC-Lab: A MATLAB package for Constrained Path Monte Carlo calculations

NASA Astrophysics Data System (ADS)

Nguyen, Huy; Shi, Hao; Xu, Jie; Zhang, Shiwei

2014-12-01

We describe CPMC-Lab, a MATLAB program for the constrained-path and phaseless auxiliary-field Monte Carlo methods. These methods have allowed applications ranging from the study of strongly correlated models, such as the Hubbard model, to ab initio calculations in molecules and solids. The present package implements the full ground-state constrained-path Monte Carlo (CPMC) method in MATLAB with a graphical interface, using the Hubbard model as an example. The package can perform calculations in finite supercells in any dimensions, under periodic or twist boundary conditions. Importance sampling and all other algorithmic details of a total energy calculation are included and illustrated. This open-source tool allows users to experiment with various model and run parameters and visualize the results. It provides a direct and interactive environment to learn the method and study the code with minimal overhead for setup. Furthermore, the package can be easily generalized for auxiliary-field quantum Monte Carlo (AFQMC) calculations in many other models for correlated electron systems, and can serve as a template for developing a production code for AFQMC total energy calculations in real materials. Several illustrative studies are carried out in one- and two-dimensional lattices on total energy, kinetic energy, potential energy, and charge- and spin-gaps.

Modeling of amorphous SiCxO6/5 by classical molecular dynamics and first principles calculations.

PubMed

Liao, Ningbo; Zhang, Miao; Zhou, Hongming; Xue, Wei

2017-02-14

Polymer-derived silicon oxycarbide (SiCO) presents excellent performance for high temperature and lithium-ion battery applications. Current experiments have provided some information on nano-structure of SiCO, while it is very challenging for experiments to take further insight into the molecular structure and its relationship with properties of materials. In this work, molecular dynamics (MD) based on empirical potential and first principle calculation were combined to investigate amorphous SiC x O 6/5 ceramics. The amorphous structures of SiCO containing silicon-centered mix bond tetrahedrons and free carbon were successfully reproduced. The calculated radial distribution, angular distribution and Young's modulus were validated by current experimental data, and more details on molecular structure were discussed. The change in the slope of Young's modulus is related to the glass transition temperature of the material. The proposed modeling approach can be used to predict the properties of SiCO with different compositions.

Modeling of amorphous SiCxO6/5 by classical molecular dynamics and first principles calculations

NASA Astrophysics Data System (ADS)

Liao, Ningbo; Zhang, Miao; Zhou, Hongming; Xue, Wei

2017-02-01

Polymer-derived silicon oxycarbide (SiCO) presents excellent performance for high temperature and lithium-ion battery applications. Current experiments have provided some information on nano-structure of SiCO, while it is very challenging for experiments to take further insight into the molecular structure and its relationship with properties of materials. In this work, molecular dynamics (MD) based on empirical potential and first principle calculation were combined to investigate amorphous SiCxO6/5 ceramics. The amorphous structures of SiCO containing silicon-centered mix bond tetrahedrons and free carbon were successfully reproduced. The calculated radial distribution, angular distribution and Young’s modulus were validated by current experimental data, and more details on molecular structure were discussed. The change in the slope of Young’s modulus is related to the glass transition temperature of the material. The proposed modeling approach can be used to predict the properties of SiCO with different compositions.

Computational Design and Discovery of Ni-Based Alloys and Coatings: Thermodynamic Approaches Validated by Experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Zi-Kui; Gleeson, Brian; Shang, Shunli

This project developed computational tools that can complement and support experimental efforts in order to enable discovery and more efficient development of Ni-base structural materials and coatings. The project goal was reached through an integrated computation-predictive and experimental-validation approach, including first-principles calculations, thermodynamic CALPHAD (CALculation of PHAse Diagram), and experimental investigations on compositions relevant to Ni-base superalloys and coatings in terms of oxide layer growth and microstructure stabilities. The developed description included composition ranges typical for coating alloys and, hence, allow for prediction of thermodynamic properties for these material systems. The calculation of phase compositions, phase fraction, and phase stabilities,more » which are directly related to properties such as ductility and strength, was a valuable contribution, along with the collection of computational tools that are required to meet the increasing demands for strong, ductile and environmentally-protective coatings. Specifically, a suitable thermodynamic description for the Ni-Al-Cr-Co-Si-Hf-Y system was developed for bulk alloy and coating compositions. Experiments were performed to validate and refine the thermodynamics from the CALPHAD modeling approach. Additionally, alloys produced using predictions from the current computational models were studied in terms of their oxidation performance. Finally, results obtained from experiments aided in the development of a thermodynamic modeling automation tool called ESPEI/pycalphad - for more rapid discovery and development of new materials.« less

Fully differential cross sections for the single ionization of helium by fast ions: Classical model calculations

NASA Astrophysics Data System (ADS)

Sarkadi, L.

2018-04-01

Fully differential cross sections (FDCSs) have been calculated for the single ionization of helium by 1- and 3-MeV proton and 100-MeV/u C6 + ion impact using the classical trajectory Monte Carlo (CTMC) method in the nonrelativistic, three-body approximation. The calculations were made employing a Wigner-type model in which the quantum-mechanical position distribution of the electron is approximated by a weighted integral of the microcanonical distribution over a range of the binding energy of the electron. In the scattering plane, the model satisfactorily reproduces the observed shape of the binary peak. In the region of the peak the calculated FDCSs agree well with the results of continuum-distorted-wave calculations for all the investigated collisions. For 1-MeV proton impact the experimentally observed shift of the binary peak with respect to the first Born approximation is compared with the shifts obtained by different higher-order quantum-mechanical theories and the present CTMC method. The best result was achieved by CTMC, but still a large part of the shift remained unexplained. Furthermore, it was found that the classical theory failed to reproduce the shape of the recoil peak observed in the experiments, it predicts a much narrower peak. This indicates that the formation of the recoil peak is dominated by quantum-mechanical effects. For 100-MeV/u C6 + ion impact the present CTMC calculations confirmed the existence of the "double-peak" structure of the angular distribution of the electron in the plane perpendicular to the momentum transfer, in accordance with the observation, the prediction of an incoherent semiclassical model, and previous CTMC results. This finding together with wave-packet calculations suggests that the "C6 + puzzle" may be solved by considering the loss of the projectile coherence. Experiments to be conducted using ion beams of anisotropic coherence are proposed for a more differential investigation of the ionization dynamics.

CDMBE: A Case Description Model Based on Evidence

PubMed Central

Zhu, Jianlin; Yang, Xiaoping; Zhou, Jing

2015-01-01

By combining the advantages of argument map and Bayesian network, a case description model based on evidence (CDMBE), which is suitable to continental law system, is proposed to describe the criminal cases. The logic of the model adopts the credibility logical reason and gets evidence-based reasoning quantitatively based on evidences. In order to consist with practical inference rules, five types of relationship and a set of rules are defined to calculate the credibility of assumptions based on the credibility and supportability of the related evidences. Experiments show that the model can get users' ideas into a figure and the results calculated from CDMBE are in line with those from Bayesian model. PMID:26421006

Wind-US Code Contributions to the First AIAA Shock Boundary Layer Interaction Prediction Workshop

NASA Technical Reports Server (NTRS)

Georgiadis, Nicholas J.; Vyas, Manan A.; Yoder, Dennis A.

2013-01-01

This report discusses the computations of a set of shock wave/turbulent boundary layer interaction (SWTBLI) test cases using the Wind-US code, as part of the 2010 American Institute of Aeronautics and Astronautics (AIAA) shock/boundary layer interaction workshop. The experiments involve supersonic flows in wind tunnels with a shock generator that directs an oblique shock wave toward the boundary layer along one of the walls of the wind tunnel. The Wind-US calculations utilized structured grid computations performed in Reynolds-averaged Navier-Stokes mode. Four turbulence models were investigated: the Spalart-Allmaras one-equation model, the Menter Baseline and Shear Stress Transport k-omega two-equation models, and an explicit algebraic stress k-omega formulation. Effects of grid resolution and upwinding scheme were also considered. The results from the CFD calculations are compared to particle image velocimetry (PIV) data from the experiments. As expected, turbulence model effects dominated the accuracy of the solutions with upwinding scheme selection indicating minimal effects.

Steady and unsteady aerodynamic forces from the SOUSSA surface-panel method for a fighter wing with tip missile and comparison with experiment and PANAIR

NASA Technical Reports Server (NTRS)

Cunningham, Herbert J.

1987-01-01

The body surface-panel method SOUSSA is applied to calculate steady and unsteady lift and pitching moment coefficients on a thin fighter-type wing model with and without a tip-mounted missile. Comparisons are presented with experimental results and with PANAIR and PANAIR-related calculations for Mach numbers from 0.6 to 0.9. In general the SOUSSA program, the experiments, and the PANAIR (and related) programs give lift and pitching-moment results which agree at least fairly well, except for the unsteady clean-wing experimental moment and the unsteady moment on the wing tip body calculated by a PANAIR-predecessor program at a Mach number of 0.8.

The truth is out there: measured, calculated and modelled benthic fluxes.

NASA Astrophysics Data System (ADS)

Pakhomova, Svetlana; Protsenko, Elizaveta

2016-04-01

In a modern Earth science there is a great importance of understanding the processes, forming the benthic fluxes as one of element sources or sinks to or from the water body, which affects the elements balance in the water system. There are several ways to assess benthic fluxes and here we try to compare the results obtained by chamber experiments, calculated from porewater distributions and simulated with model. Benthic fluxes of dissolved elements (oxygen, nitrogen species, phosphate, silicate, alkalinity, iron and manganese species) were studied in the Baltic and Black Seas from 2000 to 2005. Fluxes were measured in situ using chamber incubations (Jch) and at the same time sediment cores were collected to assess the porewater distribution at different depths to calculate diffusive fluxes (Jpw). Model study was carried out with benthic-pelagic biogeochemical model BROM (O-N-P-Si-C-S-Mn-Fe redox model). It was applied to simulate biogeochemical structure of the water column and upper sediment and to assess the vertical fluxes (Jmd). By the behaviour at the water-sediment interface all studied elements can be divided into three groups: (1) elements which benthic fluxes are determined by the concentrations gradient only (Si, Mn), (2) elements which fluxes depend on redox conditions in the bottom water (Fe, PO4, NH4), and (3) elements which fluxes are strongly connected with organic matter fate (O2, Alk, NH4). For the first group it was found that measured fluxes are always higher than calculated diffusive fluxes (1.5

Modeling and Depletion Simulations for a High Flux Isotope Reactor Cycle with a Representative Experiment Loading

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chandler, David; Betzler, Ben; Hirtz, Gregory John

2016-09-01

The purpose of this report is to document a high-fidelity VESTA/MCNP High Flux Isotope Reactor (HFIR) core model that features a new, representative experiment loading. This model, which represents the current, high-enriched uranium fuel core, will serve as a reference for low-enriched uranium conversion studies, safety-basis calculations, and other research activities. A new experiment loading model was developed to better represent current, typical experiment loadings, in comparison to the experiment loading included in the model for Cycle 400 (operated in 2004). The new experiment loading model for the flux trap target region includes full length 252Cf production targets, 75Se productionmore » capsules, 63Ni production capsules, a 188W production capsule, and various materials irradiation targets. Fully loaded 238Pu production targets are modeled in eleven vertical experiment facilities located in the beryllium reflector. Other changes compared to the Cycle 400 model are the high-fidelity modeling of the fuel element side plates and the material composition of the control elements. Results obtained from the depletion simulations with the new model are presented, with a focus on time-dependent isotopic composition of irradiated fuel and single cycle isotope production metrics.« less

Linking molecular models with ion mobility experiments. Illustration with a rigid nucleic acid structure

PubMed Central

D'Atri, Valentina; Porrini, Massimiliano; Rosu, Frédéric; Gabelica, Valérie

2015-01-01

Ion mobility spectrometry experiments allow the mass spectrometrist to determine an ion's rotationally averaged collision cross section ΩEXP. Molecular modelling is used to visualize what ion three-dimensional structure(s) is(are) compatible with the experiment. The collision cross sections of candidate molecular models have to be calculated, and the resulting ΩCALC are compared with the experimental data. Researchers who want to apply this strategy to a new type of molecule face many questions: (1) What experimental error is associated with ΩEXP determination, and how to estimate it (in particular when using a calibration for traveling wave ion guides)? (2) How to generate plausible 3D models in the gas phase? (3) Different collision cross section calculation models exist, which have been developed for other analytes than mine. Which one(s) can I apply to my systems? To apply ion mobility spectrometry to nucleic acid structural characterization, we explored each of these questions using a rigid structure which we know is preserved in the gas phase: the tetramolecular G-quadruplex [dTGGGGT]4, and we will present these detailed investigation in this tutorial. © 2015 The Authors. Journal of Mass Spectrometry published by John Wiley & Sons Ltd. PMID:26259654

Ultrafast pump-probe and 2DIR anisotropy and temperature-dependent dynamics of liquid water within the E3B model.

PubMed

Ni, Yicun; Skinner, J L

2014-07-14

Recently, Tainter et al. [J. Chem. Phys. 134, 184501 (2011)] reparameterized a new rigid water model (E3B) that explicitly includes three-body interactions in its Hamiltonian. Compared to commonly used water models such as SPC/E and TIP4P, the new model shows better agreement with experiment for many physical properties including liquid density, melting temperature, virial coefficients, etc. However, the dynamics of the E3B model, especially as a function of temperature, has not been systematically evaluated. Experimental nonlinear vibrational spectroscopy is an ideal tool to study the dynamics of matter in condensed phases. In the present study, we calculate linear and nonlinear vibrational spectroscopy observables for liquid water using the E3B model at five temperatures: 10, 30, 50, 70 and 90 °C. Specifically, we calculate absorption and Raman spectra and pump-probe anisotropy for HOD in H2O at all temperatures, frequency-resolved pump-probe anisotropy for HOD in both H2O and D2O at 30 °C, and 2DIR anisotropy for HOD in D2O at 30 °C. In all cases, we find reasonable agreement with experiment, and for the ultrafast spectroscopy our results are a significant improvement over those of the SPC/E model. A likely reason for this improvement is that the three-body interaction terms in the E3B model are able to model cooperative hydrogen bonding. We also calculate rotational and frequency relaxation times at all temperatures, and fit the results to the Arrhenius equation. We find that the activation energy for hydrogen-bond switching in liquid water is 3.8 kcal/mol, which agrees well with the experimental value of 3.7 kcal/mol obtained from anisotropy decay experiments.

Improving the Degree-Day Model for Forecasting Locusta migratoria manilensis (Meyen) (Orthoptera: Acridoidea)

PubMed Central

Tu, Xiongbing; Li, Zhihong; Wang, Jie; Huang, Xunbing; Yang, Jiwen; Fan, Chunbin; Wu, Huihui; Wang, Qinglei; Zhang, Zehua

2014-01-01

The degree-day (DD) model is an important tool for forecasting pest phenology and voltinism. Unfortunately, the DD model is inaccurate, as is the case for the Oriental migratory locust. To improve the existing DD model for this pest, we first studied locust development in seven growth chambers, each of which simulated the complete growing-season climate of a specific region in China (Baiquan, Chengde, Tumotezuoqi, Wenan, Rongan, Qiongzhong, or Qiongshan). In these seven treatments, locusts completed 0.95, 1, 1.1, 2.2, 2.95, 3.95, and 4.95 generations, respectively. Hence, in the Baiquan (700), Rongan (2400), Qiongzhong (3200), and Qiongshan (2400) treatments, the final generation were unable to lay eggs. In a second experiment, we reared locusts for a full generation in growth chambers, at different constant temperatures. This experiment provided two important findings. First, temperatures between 32 and 42°C did not influence locust development rate. Hence, the additional heat provided by temperatures above 32°C did not add to the total heat units acquired by the insects, according to the traditional DD model. Instead, temperatures above 32°C represent overflow heat, and can not be included when calculating total heat acquired during development. We also noted that females raised at constant 21°C failed to oviposit. Hence, temperatures lower than 21°C should be deducted when calculating total heat acquired during adult development. Using our experimental findings, we next micmiked 24-h temperature curve and constructed a new DD model based on a 24-h temperature integral calculation. We then compared our new model with the traditional DD model, results showed the DD deviation was 166 heat units in Langfang during 2011. At last we recalculated the heat by our new DD model, which better predicted the results from our first growth chamber experiment. PMID:24599091

Numerical Model of Flame Spread Over Solids in Microgravity: A Supplementary Tool for Designing a Space Experiment

NASA Technical Reports Server (NTRS)

Shih, Hsin-Yi; Tien, James S.; Ferkul, Paul (Technical Monitor)

2001-01-01

The recently developed numerical model of concurrent-flow flame spread over thin solids has been used as a simulation tool to help the designs of a space experiment. The two-dimensional and three-dimensional, steady form of the compressible Navier-Stokes equations with chemical reactions are solved. With the coupled multi-dimensional solver of the radiative heat transfer, the model is capable of answering a number of questions regarding the experiment concept and the hardware designs. In this paper, the capabilities of the numerical model are demonstrated by providing the guidance for several experimental designing issues. The test matrix and operating conditions of the experiment are estimated through the modeling results. The three-dimensional calculations are made to simulate the flame-spreading experiment with realistic hardware configuration. The computed detailed flame structures provide the insight to the data collection. In addition, the heating load and the requirements of the product exhaust cleanup for the flow tunnel are estimated with the model. We anticipate that using this simulation tool will enable a more efficient and successful space experiment to be conducted.

Modeling Scramjet Flows with Variable Turbulent Prandtl and Schmidt Numbers

NASA Technical Reports Server (NTRS)

Xiao, X.; Hassan, H. A.; Baurle, R. A.

2006-01-01

A complete turbulence model, where the turbulent Prandtl and Schmidt numbers are calculated as part of the solution and where averages involving chemical source terms are modeled, is presented. The ability of avoiding the use of assumed or evolution Probability Distribution Functions (PDF's) results in a highly efficient algorithm for reacting flows. The predictions of the model are compared with two sets of experiments involving supersonic mixing and one involving supersonic combustion. The results demonstrate the need for consideration of turbulence/chemistry interactions in supersonic combustion. In general, good agreement with experiment is indicated.

Application of discrete solvent reaction field model with self-consistent atomic charges and atomic polarizabilities to calculate the χ(1) and χ(2) of organic molecular crystals

NASA Astrophysics Data System (ADS)

Lu, Shih-I.

2018-01-01

We use the discrete solvent reaction field model to evaluate the linear and second-order nonlinear optical susceptibilities of 3-methyl-4-nitropyridine-1-oxyde crystal. In this approach, crystal environment is created by supercell architecture. A self-consistent procedure is used to obtain charges and polarizabilities for environmental atoms. Impact of atomic polarizabilities on the properties of interest is highlighted. This approach is shown to give the second-order nonlinear optical susceptibilities within error bar of experiment as well as the linear optical susceptibilities in the same order as experiment. Similar quality of calculations are also applied to both 4-N,N-dimethylamino-3-acetamidonitrobenzene and 2-methyl-4-nitroaniline crystals.

Drift mobility of photo-electrons in organic molecular crystals: Quantitative comparison between theory and experiment

NASA Astrophysics Data System (ADS)

Reineker, P.; Kenkre, V. M.; Kühne, R.

1981-08-01

A quantitative comparison of a simple theoretical prediction for the drift mobility of photo-electrons in organic molecular crystals, calculated within the model of the coupled band-like and hopping motion, with experiments in napthalene of Schein et al. and Karl et al. is given.

An Approach Based on Social Network Analysis Applied to a Collaborative Learning Experience

ERIC Educational Resources Information Center

Claros, Iván; Cobos, Ruth; Collazos, César A.

2016-01-01

The Social Network Analysis (SNA) techniques allow modelling and analysing the interaction among individuals based on their attributes and relationships. This approach has been used by several researchers in order to measure the social processes in collaborative learning experiences. But oftentimes such measures were calculated at the final state…

Low energy dipole strength from large scale shell model calculations

NASA Astrophysics Data System (ADS)

Sieja, Kamila

2017-09-01

Low energy enhancement of radiative strength functions has been deduced from experiments in several mass regions of nuclei. Such an enhancement is believed to impact the calculated neutron capture rates which are crucial input for reaction rates of astrophysical interest. Recently, shell model calculations have been performed to explain the upbend of the γ-strength as due to the M1 transitions between close-lying states in the quasi-continuum in Fe and Mo nuclei. Beyond mean-↓eld calculations in Mo suggested, however, a non-negligible role of electric dipole in the low energy enhancement. So far, no calculations of both dipole components within the same theoretical framework have been presented in this context. In this work we present newly developed large scale shell model appraoch that allows to treat on the same footing natural and non-natural parity states. The calculations are performed in a large sd - pf - gds model space, allowing for 1p{1h excitations on the top of the full pf-shell con↓guration mixing. We restrict the discussion to the magnetic part of the dipole strength, however, we calculate for the ↓rst time the magnetic dipole strength between states built of excitations going beyond the classical shell model spaces. Our results corroborate previous ↓ndings for the M1 enhancement for the natural parity states while we observe no enhancement for the 1p{1h contributions. We also discuss in more detail the e↑ects of con↓guration mixing limitations on the enhancement coming out from shell model calculations.

Full-wave and ray-based modeling of cross-beam energy transfer between laser beams with distributed phase plates and polarization smoothing

DOE PAGES

Follett, R. K.; Edgell, D. H.; Froula, D. H.; ...

2017-10-20

Radiation-hydrodynamic simulations of inertial confinement fusion (ICF) experiments rely on ray-based cross-beam energy transfer (CBET) models to calculate laser energy deposition. The ray-based models assume locally plane-wave laser beams and polarization averaged incoherence between laser speckles for beams with polarization smoothing. The impact of beam speckle and polarization smoothing on crossbeam energy transfer (CBET) are studied using the 3-D wave-based laser-plasma-interaction code LPSE. The results indicate that ray-based models under predict CBET when the assumption of spatially averaged longitudinal incoherence across the CBET interaction region is violated. A model for CBET between linearly-polarized speckled beams is presented that uses raymore » tracing to solve for the real speckle pattern of the unperturbed laser beams within the eikonal approximation and gives excellent agreement with the wavebased calculations. Lastly, OMEGA-scale 2-D LPSE calculations using ICF relevant plasma conditions suggest that the impact of beam speckle on laser absorption calculations in ICF implosions is small (< 1%).« less

Full-wave and ray-based modeling of cross-beam energy transfer between laser beams with distributed phase plates and polarization smoothing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Follett, R. K.; Edgell, D. H.; Froula, D. H.

Radiation-hydrodynamic simulations of inertial confinement fusion (ICF) experiments rely on ray-based cross-beam energy transfer (CBET) models to calculate laser energy deposition. The ray-based models assume locally plane-wave laser beams and polarization averaged incoherence between laser speckles for beams with polarization smoothing. The impact of beam speckle and polarization smoothing on crossbeam energy transfer (CBET) are studied using the 3-D wave-based laser-plasma-interaction code LPSE. The results indicate that ray-based models under predict CBET when the assumption of spatially averaged longitudinal incoherence across the CBET interaction region is violated. A model for CBET between linearly-polarized speckled beams is presented that uses raymore » tracing to solve for the real speckle pattern of the unperturbed laser beams within the eikonal approximation and gives excellent agreement with the wavebased calculations. Lastly, OMEGA-scale 2-D LPSE calculations using ICF relevant plasma conditions suggest that the impact of beam speckle on laser absorption calculations in ICF implosions is small (< 1%).« less

A predictive model for the tokamak density limit

DOE PAGES

Teng, Q.; Brennan, D. P.; Delgado-Aparicio, L.; ...

2016-07-28

We reproduce the Greenwald density limit, in all tokamak experiments by using a phenomenologically correct model with parameters in the range of experiments. A simple model of equilibrium evolution and local power balance inside the island has been implemented to calculate the radiation-driven thermo-resistive tearing mode growth and explain the density limit. Strong destabilization of the tearing mode due to an imbalance of local Ohmic heating and radiative cooling in the island predicts the density limit within a few percent. Furthermore, we found the density limit and it is a local edge limit and weakly dependent on impurity densities. Ourmore » results are robust to a substantial variation in model parameters within the range of experiments.« less

Chemical kinetic modeling of propene oxidation at low and intermediate temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wilk, R.D.; Cernansky, N.P.; Pitz, W.J.

1986-01-13

A detailed chemical kinetic mechanism for propene oxidation is developed and used to model reactions in a static reactor at temperatures of 590 to 740/sup 0/K, equivalence ratios of 0.8 to 2.0, and a pressure of 600 torr. Modeling of hydrocarbon oxidation in this temperature range is important for the validation of detailed models to be used for performing calculations related to automotive engine knock. The model predicted induction periods and species concentrations for all the species measured experimentally in a static reactor by Wilk, Cernansky, and Cohen. The detailed model predicted a temperature region of approximately constant induction periodmore » which corresponded very closely to the region of negative temperature coefficient behavior found in the experiment. Overall, the calculated concentrations of acetaldehyde, ethene, and methane were somewhat low compared to the experimental measurements, and the calculated concentrations of formaldehyde and methanol were high. The characteristic s-shape of the fuel concentration history was well predicted. The importance of OH+C/sub 3/H/sub 6/ and related rections in determining product distributions and the importance of consumption reactions for allyl radicals was demonstrated by the modeling calculations. 18 refs., 4 figs., 1 tab.« less

A novel prediction method about single components of analog circuits based on complex field modeling.

PubMed

Zhou, Jingyu; Tian, Shulin; Yang, Chenglin

2014-01-01

Few researches pay attention to prediction about analog circuits. The few methods lack the correlation with circuit analysis during extracting and calculating features so that FI (fault indicator) calculation often lack rationality, thus affecting prognostic performance. To solve the above problem, this paper proposes a novel prediction method about single components of analog circuits based on complex field modeling. Aiming at the feature that faults of single components hold the largest number in analog circuits, the method starts with circuit structure, analyzes transfer function of circuits, and implements complex field modeling. Then, by an established parameter scanning model related to complex field, it analyzes the relationship between parameter variation and degeneration of single components in the model in order to obtain a more reasonable FI feature set via calculation. According to the obtained FI feature set, it establishes a novel model about degeneration trend of analog circuits' single components. At last, it uses particle filter (PF) to update parameters for the model and predicts remaining useful performance (RUP) of analog circuits' single components. Since calculation about the FI feature set is more reasonable, accuracy of prediction is improved to some extent. Finally, the foregoing conclusions are verified by experiments.

Final state interactions and inclusive nuclear collisions

NASA Technical Reports Server (NTRS)

Cucinotta, Francis A.; Dubey, Rajendra R.

1993-01-01

A scattering formalism is developed in a multiple scattering model to describe inclusive momentum distributions for high-energy projectiles. The effects of final state interactions on response functions and momentum distributions are investigated. Calculations for high-energy protons that include shell model response functions are compared with experiments.

TRANSPORT, RADIATIVE, AND DYNAMICAL EFFECTS OF THE ANTARCTIC OZONE HOLE: A GFDL "SKYHI" MODEL EXPERIMENT

EPA Science Inventory

The GFDL 'SKYHI' general circulation model has been used to simulate the effect of the Antarctic "ozone hole" phenomenon on the radiative and dynamical environment of the lower stratosphere. oth the polar ozone destruction and photochemical restoration chemistries are calculated ...

Sensitivity of LES results from turbine rim seals to changes in grid resolution and sector size

NASA Astrophysics Data System (ADS)

O'Mahoney, T.; Hills, N.; Chew, J.

2012-07-01

Large-Eddy Simulations (LES) were carried out for a turbine rim seal and the sensitivity of the results to changes in grid resolution and the size of the computational domain are investigated. Ingestion of hot annulus gas into the rotor-stator cavity is compared between LES results and against experiments and Unsteady Reynolds-Averaged Navier-Stokes (URANS) calculations. The LES calculations show greater ingestion than the URANS calculation and show better agreement with experiments. Increased grid resolution shows a small improvement in ingestion predictions whereas increasing the sector model size has little effect on the results. The contrast between the different CFD models is most stark in the inner cavity, where the URANS shows almost no ingestion. Particular attention is also paid to the presence of low frequency oscillations in the disc cavity. URANS calculations show such low frequency oscillations at different frequencies than the LES. The oscillations also take a very long time to develop in the LES. The results show that the difficult problem of estimating ingestion through rim seals could be overcome by using LES but that the computational requirements were still restrictive.

Developing an approach to effectively use super ensemble experiments for the projection of hydrological extremes under climate change

NASA Astrophysics Data System (ADS)

Watanabe, S.; Kim, H.; Utsumi, N.

2017-12-01

This study aims to develop a new approach which projects hydrology under climate change using super ensemble experiments. The use of multiple ensemble is essential for the estimation of extreme, which is a major issue in the impact assessment of climate change. Hence, the super ensemble experiments are recently conducted by some research programs. While it is necessary to use multiple ensemble, the multiple calculations of hydrological simulation for each output of ensemble simulations needs considerable calculation costs. To effectively use the super ensemble experiments, we adopt a strategy to use runoff projected by climate models directly. The general approach of hydrological projection is to conduct hydrological model simulations which include land-surface and river routing process using atmospheric boundary conditions projected by climate models as inputs. This study, on the other hand, simulates only river routing model using runoff projected by climate models. In general, the climate model output is systematically biased so that a preprocessing which corrects such bias is necessary for impact assessments. Various bias correction methods have been proposed, but, to the best of our knowledge, no method has proposed for variables other than surface meteorology. Here, we newly propose a method for utilizing the projected future runoff directly. The developed method estimates and corrects the bias based on the pseudo-observation which is a result of retrospective offline simulation. We show an application of this approach to the super ensemble experiments conducted under the program of Half a degree Additional warming, Prognosis and Projected Impacts (HAPPI). More than 400 ensemble experiments from multiple climate models are available. The results of the validation using historical simulations by HAPPI indicates that the output of this approach can effectively reproduce retrospective runoff variability. Likewise, the bias of runoff from super ensemble climate projections is corrected, and the impact of climate change on hydrologic extremes is assessed in a cost-efficient way.

Time-resolved particle image velocimetry measurements of the 3D single-mode Richtmyer-Meshkov instability

NASA Astrophysics Data System (ADS)

Xu, Qian

The Richtmyer-Meshkov Instability (RMI) (Commun. Pure Appl. Math 23, 297-319, 1960; Izv. Akad. Nauk. SSSR Maekh. Zhidk. Gaza. 4, 151-157, 1969) occurs due to an impulsive acceleration acting on a perturbed interface between two fluids of different densities. In the experiments presented in this thesis, single mode 3D RMI experiments are performed. An oscillating speaker generates a single mode sinusoidal initial perturbation at an interface of two gases, air and SF6. A Mach 1.19 shock wave accelerates the interface and generates the Richtmyer-Meshkov Instability. Both gases are seeded with propylene glycol particles which are illuminated by an Nd: YLF pulsed laser. Three high-speed video cameras record image sequences of the experiment. Particle Image Velocimetry (PIV) is applied to measure the velocity field. Measurements of the amplitude for both spike and bubble are obtained, from which the growth rate is measured. For both spike and bubble experiments, amplitude and growth rate match the linear stability theory at early time, but fall into a non-linear region with amplitude measurements lying between the modified 3D Sadot et al. model ( Phys. Rev. Lett. 80, 1654-1657, 1998) and the Zhang & Sohn model (Phys. Fluids 9. 1106-1124, 1997; Z. Angew. Math Phys 50. 1-46, 1990) at late time. Amplitude and growth rate curves are found to lie above the modified 3D Sadot et al. model and below Zhang & Sohn model for the spike experiments. Conversely, for the bubble experiments, both amplitude and growth rate curves lie above the Zhang & Sohn model, and below the modified 3D Sadot et al. model. Circulation is also calculated using the vorticity and velocity fields from the PIV measurements. The calculated circulation are approximately equal and found to grow with time, a result that differs from the modified Jacobs and Sheeley's circulation model (Phys. Fluids 8, 405-415, 1996).

A study of the chiro-optical properties of Carvone

NASA Astrophysics Data System (ADS)

Lambert, Jason

2011-10-01

The intrinsic optical rotatory dispersion (IORD) and circular dichroism (CD) of the conformationally flexible carvone molecule has been investigated in 17 solvents and compared with results from calculations for the ``free'' (gas phase) molecule. The G3 method was used to determine the relative energies of the six conformers. The ORD of (R)-(-)-carvone at 589 nm was calculated using coupled cluster and density-functional methods, including temperature-dependent vibrational corrections. Vibrational corrections are significant and are primarily associated with normal modes involving the stereogenic carbon atom and the carbonyl group, whose n->&*circ; excitation plays a significant role in the chiroptical response of carvone. However, without the vibrational correction the calculated ORD is of opposite sign to that of the experiment for the CCSD and B3LYP methods. Calculations performed in solution using the PCM model were also opposite in sign to of the experiment when using the B3LYP density functional.

Fast Neutron Spectrum Potassium Worth for Space Power Reactor Design Validation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bess, John D.; Marshall, Margaret A.; Briggs, J. Blair

2015-03-01

A variety of critical experiments were constructed of enriched uranium metal (oralloy ) during the 1960s and 1970s at the Oak Ridge Critical Experiments Facility (ORCEF) in support of criticality safety operations at the Y-12 Plant. The purposes of these experiments included the evaluation of storage, casting, and handling limits for the Y-12 Plant and providing data for verification of calculation methods and cross-sections for nuclear criticality safety applications. These included solid cylinders of various diameters, annuli of various inner and outer diameters, two and three interacting cylinders of various diameters, and graphite and polyethylene reflected cylinders and annuli. Ofmore » the hundreds of delayed critical experiments, one was performed that consisted of uranium metal annuli surrounding a potassium-filled, stainless steel can. The outer diameter of the annuli was approximately 13 inches (33.02 cm) with an inner diameter of 7 inches (17.78 cm). The diameter of the stainless steel can was 7 inches (17.78 cm). The critical height of the configurations was approximately 5.6 inches (14.224 cm). The uranium annulus consisted of multiple stacked rings, each with radial thicknesses of 1 inch (2.54 cm) and varying heights. A companion measurement was performed using empty stainless steel cans; the primary purpose of these experiments was to test the fast neutron cross sections of potassium as it was a candidate for coolant in some early space power reactor designs.The experimental measurements were performed on July 11, 1963, by J. T. Mihalczo and M. S. Wyatt (Ref. 1) with additional information in its corresponding logbook. Unreflected and unmoderated experiments with the same set of highly enriched uranium metal parts were performed at the Oak Ridge Critical Experiments Facility in the 1960s and are evaluated in the International Handbook for Evaluated Criticality Safety Benchmark Experiments (ICSBEP Handbook) with the identifier HEU MET FAST 051. Thin graphite reflected (2 inches or less) experiments also using the same set of highly enriched uranium metal parts are evaluated in HEU MET FAST 071. Polyethylene-reflected configurations are evaluated in HEU-MET-FAST-076. A stack of highly enriched metal discs with a thick beryllium top reflector is evaluated in HEU-MET-FAST-069, and two additional highly enriched uranium annuli with beryllium cores are evaluated in HEU-MET-FAST-059. Both detailed and simplified model specifications are provided in this evaluation. Both of these fast neutron spectra assemblies were determined to be acceptable benchmark experiments. The calculated eigenvalues for both the detailed and the simple benchmark models are within ~0.26 % of the benchmark values for Configuration 1 (calculations performed using MCNP6 with ENDF/B-VII.1 neutron cross section data), but under-calculate the benchmark values by ~7s because the uncertainty in the benchmark is very small: ~0.0004 (1s); for Configuration 2, the under-calculation is ~0.31 % and ~8s. Comparison of detailed and simple model calculations for the potassium worth measurement and potassium mass coefficient yield results approximately 70 – 80 % lower (~6s to 10s) than the benchmark values for the various nuclear data libraries utilized. Both the potassium worth and mass coefficient are also deemed to be acceptable benchmark experiment measurements.« less

Theoretical studies of surface enhanced hyper-Raman spectroscopy: The chemical enhancement mechanism

NASA Astrophysics Data System (ADS)

Valley, Nicholas; Jensen, Lasse; Autschbach, Jochen; Schatz, George C.

2010-08-01

Hyper-Raman spectra for pyridine and pyridine on the surface of a tetrahedral 20 silver atom cluster are calculated using static hyperpolarizability derivatives obtained from time dependent density functional theory. The stability of the results with respect to choice of exchange-correlation functional and basis set is verified by comparison with experiment and with Raman spectra calculated for the same systems using the same methods. Calculated Raman spectra were found to match well with experiment and previous theoretical calculations. The calculated normal and surface enhanced hyper-Raman spectra closely match experimental results. The chemical enhancement factors for hyper-Raman are generally larger than for Raman (102-104 versus 101-102). Integrated hyper-Raman chemical enhancement factors are presented for a set of substituted pyridines. A two-state model is developed to predict these chemical enhancement factors and this was found to work well for the majority of the molecules considered, providing a rationalization for the difference between hyper-Raman and Raman enhancement factors.

HepSim: A repository with predictions for high-energy physics experiments

DOE PAGES

Chekanov, S. V.

2015-02-03

A file repository for calculations of cross sections and kinematic distributions using Monte Carlo generators for high-energy collisions is discussed. The repository is used to facilitate effective preservation and archiving of data from theoretical calculations and for comparisons with experimental data. The HepSim data library is publicly accessible and includes a number of Monte Carlo event samples with Standard Model predictions for current and future experiments. The HepSim project includes a software package to automate the process of downloading and viewing online Monte Carlo event samples. Data streaming over a network for end-user analysis is discussed.

Numerical modeling of oil shale fragmentation experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kuszmaul, J.S.

The economic development of modified in situ oil shale retorting will benefit from the ability to design a blasting scheme that creates a rubble bed of uniform permeability. Preparing such a design depends upon successfully predicting how a given explosive charge and firing sequence will fracture the oil shale. Numerical models are used to predict the extent of damage caused by a particular explosive charge. Recent single-blastwell cratering tests provided experimental measurements of the extent of damage induced by an explosion. Measuring rock damage involved crater excavation, rubble screening, crater elevation surveys, and posttest extraction of cores. These measurements weremore » compared to the damage calculated by the numerical model. Core analyses showed that the damage varied greatly from layer to layer. The numerical results also show this effect, indicating that rock damage is highly dependent on oil shale grade. The computer simulation also calculated particle velocities and dynamic stress amplitudes in the rock; predicted values agree with experimental measurements. Calculated rock fragmentation compared favorably with fragmentation measured by crater excavation and by core analysis. Because coring provides direct inspection of rock fragmentation, the use of posttest coring in future experiments is recommended.« less

Modelling debris and shrapnel generation in inertial confinement fusion experiments

DOE PAGES

Eder, D. C.; Fisher, A. C.; Koniges, A. E.; ...

2013-10-24

Modelling and mitigation of damage are crucial for safe and economical operation of high-power laser facilities. Experiments at the National Ignition Facility use a variety of targets with a range of laser energies spanning more than two orders of magnitude (~14 kJ to ~1.9 MJ). Low-energy inertial confinement fusion experiments are used to study early-time x-ray load symmetry on the capsule, shock timing, and other physics issues. For these experiments, a significant portion of the target is not completely vaporized and late-time (hundreds of ns) simulations are required to study the generation of debris and shrapnel from these targets. Damagemore » to optics and diagnostics from shrapnel is a major concern for low-energy experiments. Here, we provide the first full-target simulations of entire cryogenic targets, including the Al thermal mechanical package and Si cooling rings. We use a 3D multi-physics multi-material hydrodynamics code, ALE-AMR, for these late-time simulations. The mass, velocity, and spatial distribution of shrapnel are calculated for three experiments with laser energies ranging from 14 to 250 kJ. We calculate damage risk to optics and diagnostics for these three experiments. For the lowest energy re-emit experiment, we provide a detailed analysis of the effects of shrapnel impacts on optics and diagnostics and compare with observations of damage sites.« less

Growth rate of the linear Richtmyer-Meshkov instability when a shock is reflected

NASA Astrophysics Data System (ADS)

Wouchuk, J. G.

2001-05-01

An analytic model is presented to calculate the growth rate of the linear Richtmyer-Meshkov instability in the shock-reflected case. The model allows us to calculate the asymptotic contact surface perturbation velocity for any value of the incident shock intensity, arbitrary fluids compressibilities, and for any density ratio at the interface. The growth rate comes out as the solution of a system of two coupled functional equations and is expressed formally as an infinite series. The distinguishing feature of the procedure shown here is the high speed of convergence of the intermediate calculations. There is excellent agreement with previous linear simulations and experiments done in shock tubes.

Determination of the conversion gain and the accuracy of its measurement for detector elements and arrays

NASA Astrophysics Data System (ADS)

Beecken, B. P.; Fossum, E. R.

1996-07-01

Standard statistical theory is used to calculate how the accuracy of a conversion-gain measurement depends on the number of samples. During the development of a theoretical basis for this calculation, a model is developed that predicts how the noise levels from different elements of an ideal detector array are distributed. The model can also be used to determine what dependence the accuracy of measured noise has on the size of the sample. These features have been confirmed by experiment, thus enhancing the credibility of the method for calculating the uncertainty of a measured conversion gain. detector-array uniformity, charge coupled device, active pixel sensor.

A Comparison of Model Calculation and Measurement of Absorbed Dose for Proton Irradiation. Chapter 5

NASA Technical Reports Server (NTRS)

Zapp, N.; Semones, E.; Saganti, P.; Cucinotta, F.

2003-01-01

With the increase in the amount of time spent EVA that is necessary to complete the construction and subsequent maintenance of ISS, it will become increasingly important for ground support personnel to accurately characterize the radiation exposures incurred by EVA crewmembers. Since exposure measurements cannot be taken within the organs of interest, it is necessary to estimate these exposures by calculation. To validate the methods and tools used to develop these estimates, it is necessary to model experiments performed in a controlled environment. This work is such an effort. A human phantom was outfitted with detector equipment and then placed in American EMU and Orlan-M EVA space suits. The suited phantom was irradiated at the LLUPTF with proton beams of known energies. Absorbed dose measurements were made by the spaceflight operational dosimetrist from JSC at multiple sites in the skin, eye, brain, stomach, and small intestine locations in the phantom. These exposures are then modeled using the BRYNTRN radiation transport code developed at the NASA Langley Research Center, and the CAM (computerized anatomical male) human geometry model of Billings and Yucker. Comparisons of absorbed dose calculations with measurements show excellent agreement. This suggests that there is reason to be confident in the ability of both the transport code and the human body model to estimate proton exposure in ground-based laboratory experiments.

Electronic excitations in molecular solids: bridging theory and experiment.

PubMed

Skelton, Jonathan M; da Silva, E Lora; Crespo-Otero, Rachel; Hatcher, Lauren E; Raithby, Paul R; Parker, Stephen C; Walsh, Aron

2015-01-01

As the spatial and temporal resolution accessible to experiment and theory converge, computational chemistry is an increasingly powerful tool for modelling and interpreting spectroscopic data. However, the study of molecular processes, in particular those related to electronic excitations (e.g. photochemistry), frequently pushes quantum-chemical techniques to their limit. The disparity in the level of theory accessible to periodic and molecular calculations presents a significant challenge when modelling molecular crystals, since accurate calculations require a high level of theory to describe the molecular species, but must also take into account the influence of the crystalline environment on their properties. In this article, we briefly review the different classes of quantum-chemical techniques, and present an overview of methods that account for environmental influences with varying levels of approximation. Using a combination of solid-state and molecular calculations, we quantitatively evaluate the performance of implicit-solvent models for the [Ni(Et4dien)(η2-O,ON)(η1-NO2)] linkage-isomer system as a test case. We focus particularly on the accurate reproduction of the energetics of the isomerisation, and on predicting spectroscopic properties to compare with experimental results. This work illustrates how the synergy between periodic and molecular calculations can be exploited for the study of molecular crystals, and forms a basis for the investigation of more challenging phenomena, such as excited-state dynamics, and for further methodological developments.

Learning to Measure Biodiversity: Two Agent-Based Models that Simulate Sampling Methods & Provide Data for Calculating Diversity Indices

ERIC Educational Resources Information Center

Jones, Thomas; Laughlin, Thomas

2009-01-01

Nothing could be more effective than a wilderness experience to demonstrate the importance of conserving biodiversity. When that is not possible, though, there are computer models with several features that are helpful in understanding how biodiversity is measured. These models are easily used when natural resources, transportation, and time…

Modeling the depth-sectioning effect in reflection-mode dynamic speckle-field interferometric microscopy

PubMed Central

Zhou, Renjie; Jin, Di; Hosseini, Poorya; Singh, Vijay Raj; Kim, Yang-hyo; Kuang, Cuifang; Dasari, Ramachandra R.; Yaqoob, Zahid; So, Peter T. C.

2017-01-01

Unlike most optical coherence microscopy (OCM) systems, dynamic speckle-field interferometric microscopy (DSIM) achieves depth sectioning through the spatial-coherence gating effect. Under high numerical aperture (NA) speckle-field illumination, our previous experiments have demonstrated less than 1 μm depth resolution in reflection-mode DSIM, while doubling the diffraction limited resolution as under structured illumination. However, there has not been a physical model to rigorously describe the speckle imaging process, in particular explaining the sectioning effect under high illumination and imaging NA settings in DSIM. In this paper, we develop such a model based on the diffraction tomography theory and the speckle statistics. Using this model, we calculate the system response function, which is used to further obtain the depth resolution limit in reflection-mode DSIM. Theoretically calculated depth resolution limit is in an excellent agreement with experiment results. We envision that our physical model will not only help in understanding the imaging process in DSIM, but also enable better designing such systems for depth-resolved measurements in biological cells and tissues. PMID:28085800

Modeling the dynamic stiffness of cracked reinforced concrete beams under low-amplitude vibration loads

NASA Astrophysics Data System (ADS)

Xu, Tengfei; Castel, Arnaud

2016-04-01

In this paper, a model, initially developed to calculate the stiffness of cracked reinforced concrete beams under static loading, is used to assess the dynamic stiffness. The model allows calculating the average inertia of cracked beams by taking into account the effect of bending cracks (primary cracks) and steel-concrete bond damage (i.e. interfacial microcracks). Free and forced vibration experiments are used to assess the performance of the model. The respective influence of bending cracks and steel-concrete bond damage on both static and dynamic responses is analyzed. The comparison between experimental and simulated deflections confirms that the effects of both bending cracks and steel-concrete bond loss should be taken into account to assess reinforced concrete stiffness under service static loading. On the contrary, comparison of experimental and calculated dynamic responses reveals that localized steel-concrete bond damages do not influence significantly the dynamic stiffness and the fundamental frequency.

Kinetic parameters of grinding media in ball mills with various liner design and mill speed based on DEM modeling

NASA Astrophysics Data System (ADS)

Khakhalev, P. A.; Bogdanov, VS; Kovshechenko, V. M.

2018-03-01

The article presents analysis of the experiments in the ball mill of 0.5x0.3 m with four different liner types based on DEM modeling. The numerical experiment always complements laboratory research and allow obtaining high accuracy output data. An important property of the numerical experiment is the possibility of visualization of the results. The EDEM software allows calculating trajectory of the grinding bodies and kinetic parameters of each ball for the relative mill speed and the different types of mill’s liners.

Comparisons of a Three-Dimensional, Full Navier Stokes Computer Model with High Mach Number Combuster Test Data

NASA Technical Reports Server (NTRS)

Watkins, William B.

1990-01-01

Comparisons between scramjet combustor data and a three-dimensional full Navier-Stokes calculation have been made to verify and substantiate computational fluid dynamics (CFD) codes and application procedures. High Mach number scramjet combustor development will rely heavily on CFD applications to provide wind tunnel-equivalent data of quality sufficient to design, build and fly hypersonic aircraft. Therefore. detailed comparisons between CFD results and test data are imperative. An experimental case is presented, for which combustor wall static pressures were measured and flow-fieid interferograms were obtained. A computer model was done of the experiment, and counterpart parameters are compared with experiment. The experiment involved a subscale combustor designed and fabricated for the National Aero-Space Plane Program, and tested in the Calspan Corporation 96" hypersonic shock tunnel. The combustor inlet ramp was inclined at a 20 angle to the shock tunnel nozzle axis, and resulting combustor entrance flow conditions simulated freestream M=10. The combustor body and cowl walls were instrumented with static pressure transducers, and the combustor lateral walls contained windows through which flowfield holographic interferograms were obtained. The CFD calculation involved a three-dimensional time-averaged full Navier-Stokes code applied to the axial flow segment containing fuel injection and combustion. The full Navier-Stokes approach allowed for mixed supersonic and subsonic flow, downstream-upstream communication in subsonic flow regions, and effects of adverse pressure gradients. The code included hydrogen-air chemistry in the combustor segment which begins near fuel injection and continues through combustor exhaust. Combustor ramp and inlet segments on the combustor lateral centerline were modelled as two dimensional. Comparisons to be shown include calculated versus measured wall static pressures as functions of axial flow coordinate, and calculated path-averaged density contours versus an holographic Interferogram.

Evaluation of an Infiltration Model with Microchannels

NASA Astrophysics Data System (ADS)

Garcia-Serrana, M.; Gulliver, J. S.; Nieber, J. L.

2015-12-01

This research goal is to develop and demonstrate the means by which roadside drainage ditches and filter strips can be assigned the appropriate volume reduction credits by infiltration. These vegetated surfaces convey stormwater, infiltrate runoff, and filter and/or settle solids, and are often placed along roads and other impermeable surfaces. Infiltration rates are typically calculated by assuming that water flows as sheet flow over the slope. However, for most intensities water flow occurs in narrow and shallow micro-channels and concentrates in depressions. This channelization reduces the fraction of the soil surface covered with the water coming from the road. The non-uniform distribution of water along a hillslope directly affects infiltration. First, laboratory and field experiments have been conducted to characterize the spatial pattern of flow for stormwater runoff entering onto the surface of a sloped surface in a drainage ditch. In the laboratory experiments different micro-topographies were tested over bare sandy loam soil: a smooth surface, and three and five parallel rills. All the surfaces experienced erosion; the initially smooth surface developed a system of channels over time that increased runoff generation. On average, the initially smooth surfaces infiltrated 10% more volume than the initially rilled surfaces. The field experiments were performed in the side slope of established roadside drainage ditches. Three rates of runoff from a road surface into the swale slope were tested, representing runoff from 1, 2, and 10-year storm events. The average percentage of input runoff water infiltrated in the 32 experiments was 67%, with a 21% standard deviation. Multiple measurements of saturated hydraulic conductivity were conducted to account for its spatial variability. Second, a rate-based coupled infiltration and overland model has been designed that calculates stormwater infiltration efficiency of swales. The Green-Ampt-Mein-Larson assumptions were implemented to calculate infiltration along with a kinematic wave model for overland flow that accounts for short-circuiting of flow. Additionally, a sensitivity analysis on the parameters implemented in the model has been performed. Finally, the field experiments results have been used to quantify the validity of the coupled model.

Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment.

PubMed

Liu, Hanchao; Wang, Yimin; Bowman, Joel M

2015-05-21

The calculation and characterization of the IR spectrum of liquid water have remained a challenge for theory. In this paper, we address this challenge using a combination of ab initio approaches, namely, a quantum treatment of IR spectrum using the ab initio WHBB water potential energy surface and a refined ab initio dipole moment surface. The quantum treatment is based on the embedded local monomer method, in which the three intramolecular modes of each embedded H2O monomer are fully coupled and also coupled singly to each of six intermolecular modes. The new dipole moment surface consists of a previous spectroscopically accurate 1-body dipole moment surface and a newly fitted ab initio intrinsic 2-body dipole moment. A detailed analysis of the new dipole moment surface in terms of the coordinate dependence of the effective atomic charges is done along with tests of it for the water dimer and prism hexamer double-harmonic spectra against direct ab initio calculations. The liquid configurations are taken from previous molecular dynamics calculations of Skinner and co-workers, using the TIP4P plus E3B rigid monomer water potential. The IR spectrum of water at 300 K in the range of 0-4000 cm(-1) is calculated and compared with experiment, using the ab initio WHBB potential and new ab initio dipole moment, the q-TIP4P/F potential, which has a fixed-charged description of the dipole moment, and the TTM3-F potential and dipole moment surfaces. The newly calculated ab initio spectrum is in very good agreement with experiment throughout the above spectral range, both in band positions and intensities. This contrasts to results with the other potentials and dipole moments, especially the fixed-charge q-TIP4P/F model, which gives unrealistic intensities. The calculated ab initio spectrum is analyzed by examining the contribution of various transitions to each band.

Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment

NASA Astrophysics Data System (ADS)

Liu, Hanchao; Wang, Yimin; Bowman, Joel M.

2015-05-01

The calculation and characterization of the IR spectrum of liquid water have remained a challenge for theory. In this paper, we address this challenge using a combination of ab initio approaches, namely, a quantum treatment of IR spectrum using the ab initio WHBB water potential energy surface and a refined ab initio dipole moment surface. The quantum treatment is based on the embedded local monomer method, in which the three intramolecular modes of each embedded H2O monomer are fully coupled and also coupled singly to each of six intermolecular modes. The new dipole moment surface consists of a previous spectroscopically accurate 1-body dipole moment surface and a newly fitted ab initio intrinsic 2-body dipole moment. A detailed analysis of the new dipole moment surface in terms of the coordinate dependence of the effective atomic charges is done along with tests of it for the water dimer and prism hexamer double-harmonic spectra against direct ab initio calculations. The liquid configurations are taken from previous molecular dynamics calculations of Skinner and co-workers, using the TIP4P plus E3B rigid monomer water potential. The IR spectrum of water at 300 K in the range of 0-4000 cm-1 is calculated and compared with experiment, using the ab initio WHBB potential and new ab initio dipole moment, the q-TIP4P/F potential, which has a fixed-charged description of the dipole moment, and the TTM3-F potential and dipole moment surfaces. The newly calculated ab initio spectrum is in very good agreement with experiment throughout the above spectral range, both in band positions and intensities. This contrasts to results with the other potentials and dipole moments, especially the fixed-charge q-TIP4P/F model, which gives unrealistic intensities. The calculated ab initio spectrum is analyzed by examining the contribution of various transitions to each band.

A system for 3D representation of burns and calculation of burnt skin area.

PubMed

Prieto, María Felicidad; Acha, Begoña; Gómez-Cía, Tomás; Fondón, Irene; Serrano, Carmen

2011-11-01

In this paper a computer-based system for burnt surface area estimation (BAI), is presented. First, a 3D model of a patient, adapted to age, weight, gender and constitution is created. On this 3D model, physicians represent both burns as well as burn depth allowing the burnt surface area to be automatically calculated by the system. Each patient models as well as photographs and burn area estimation can be stored. Therefore, these data can be included in the patient's clinical records for further review. Validation of this system was performed. In a first experiment, artificial known sized paper patches were attached to different parts of the body in 37 volunteers. A panel of 5 experts diagnosed the extent of the patches using the Rule of Nines. Besides, our system estimated the area of the "artificial burn". In order to validate the null hypothesis, Student's t-test was applied to collected data. In addition, intraclass correlation coefficient (ICC) was calculated and a value of 0.9918 was obtained, demonstrating that the reliability of the program in calculating the area is of 99%. In a second experiment, the burnt skin areas of 80 patients were calculated using BAI system and the Rule of Nines. A comparison between these two measuring methods was performed via t-Student test and ICC. The hypothesis of null difference between both measures is only true for deep dermal burns and the ICC is significantly different, indicating that the area estimation calculated by applying classical techniques can result in a wrong diagnose of the burnt surface. Copyright © 2011 Elsevier Ltd and ISBI. All rights reserved.

The water hexamer: three-body interactions, structures, energetics, and OH-stretch spectroscopy at finite temperature.

PubMed

Tainter, C J; Skinner, J L

2012-09-14

Using a newly developed and recently parameterized classical empirical simulation model for water that involves explicit three-body interactions, we determine the eleven most stable isomers of the water hexamer. We find that the lowest energy isomer is one of the cage structures, in agreement with far-IR and microwave experiments. The energy ordering for the binding energies is cage > glove > book > bag > chair > boat > chaise, and energies relative to the cage are in good agreement with CCSD(T) calculations. The three-body contributions to the cage, book, and chair are also in reasonable agreement with CCSD(T) results. The energy of each isomer results from a delicate balance involving the number of hydrogen bonds, the strain of these hydrogen bonds, and cooperative and anti-cooperative three-body interactions, whose contribution we can understand simply from the form of the three-body interactions in the simulation model. Oxygen-oxygen distances in the cage and book isomers are in good agreement with microwave experiments. Hydrogen-bond distances depend on both donor and acceptor, which can again be understood from the three-body model. Fully anharmonic OH-stretch spectra are calculated for these low-energy structures, and compared with shifted harmonic results from ab initio and density functional theory calculations. Replica-exchange molecular dynamics simulations were performed from 40 to 194 K, which show that the cage isomer has the lowest free energy from 0 to 70 K, and the book isomer has the lowest free energy from 70 to 194 K. OH-stretch spectra were calculated between 40 and 194 K, and results at 40, 63, and 79 K were compared to recent experiments, leading to re-assignment of the peaks in the experimental spectra. We calculate local OH-stretch cumulative spectral densities for different donor-acceptor types and compare to analogous results for liquid water.

A new symmetry model for hohlraum-driven capsule implosion experiments on the NIF

NASA Astrophysics Data System (ADS)

Jones, O.; Rygg, R.; Tomasini, R.; Eder, D.; Kritcher, A.; Milovich, J.; Peterson, L.; Thomas, C.; Barrios, M.; Benedetti, R.; Doeppner, T.; Ma, T.; Nagel, S.; Pak, A.; Field, J.; Izumi, N.; Glenn, S.; Town, R.; Bradley, D.

2016-03-01

We have developed a new model for predicting the time-dependent radiation drive asymmetry in laser-heated hohlraums. The model consists of integrated Hydra capsule-hohlraum calculations coupled to a separate model for calculating the crossbeam energy transfer between the inner and outer cones of the National Ignition Facility (NIF) indirect drive configuration. The time- dependent crossbeam transfer model parameters were adjusted in order to best match the P2 component of the shape of the inflight shell inferred from backlit radiographs of the capsule taken when the shell was at a radius of 150-250 μm. The adjusted model correctly predicts the observed inflight P2 and P4 components of the shape of the inflight shell, and also the P2 component of the shape of the hotspot inferred from x-ray self-emission images at the time of peak emission. It also correctly captures the scaling of the inflight P4 as the hohlraum length is varied. We then applied the newly benchmarked model to quantify the improved symmetry of the N130331 layered deuterium- tritium (DT) experiment in a re-optimized longer hohlraum.

Settling of Inclusions in Holding Furnaces: Modeling and Experimental Results

NASA Astrophysics Data System (ADS)

Sztur, C.; Balestreri, F.; Meyer, JL.; Hannart, B.

Description of settling phenomena usually refers to falling particles in a liquid, following Stokes law. But the thermal convection always takes place in holding furnaces due to temperature heterogeneity, and the behaviour of the inclusions can be dramatically influenced by the liquid metal motion. A numerical model based on turbulent fluid flow calculations in an holding furnace and on trajectories calculations of a family of inclusions has been developed. Results are compared with experiments on a lab. scale and on an industrial scale furnace. An analysis of the governing parameters will be presented.

Resistivity of liquid metals on Veljkovic-Slavic pseudopotential

NASA Astrophysics Data System (ADS)

Abdel-Azez, Khalef

1996-04-01

An empirical form of screened model pseudopotential, proposed by Veljkovic and Slavic, is exploited for the calculation of resistivity of seven liquid metals through the correct re- determination of its parameters. The model derives qualitative support from the close agreement obtained between the computed results and the experiment.

Soft silicone rubber in phononic structures: Correct elastic moduli

NASA Astrophysics Data System (ADS)

Still, Tim; Oudich, M.; Auerhammer, G. K.; Vlassopoulos, D.; Djafari-Rouhani, B.; Fytas, G.; Sheng, P.

2013-09-01

We report on a combination of experiments to determine the elastic moduli of a soft poly (dimethylsiloxane) rubber that was utilized in a smart experiment on resonant phononic modes [Liu , ScienceSCIEAS0036-807510.1126/science.289.5485.1734 289, 1734 (2000)] and whose reported moduli became widely used as a model system in theoretical calculations of phononic materials. We found that the most peculiar hallmark of these values, an extremely low longitudinal sound velocity, is not supported by our experiments. Anyhow, performing theoretical band structure calculations, we can reproduce the surprising experimental findings of Liu even utilizing the correct mechanical parameters. Thus, the physical conclusions derived in the theoretical works do not require the use of an extremely low longitudinal velocity, but can be reproduced assuming only a low value of the shear modulus, in agreement with our experiments.

Fast Simulation of the Impact Parameter Calculation of Electrons through Pair Production

NASA Astrophysics Data System (ADS)

Bang, Hyesun; Kweon, MinJung; Huh, Kyoung Bum; Pachmayer, Yvonne

2018-05-01

A fast simulation method is introduced that reduces tremendously the time required for the impact parameter calculation, a key observable in physics analyses of high energy physics experiments and detector optimisation studies. The impact parameter of electrons produced through pair production was calculated considering key related processes using the Bethe-Heitler formula, the Tsai formula and a simple geometric model. The calculations were performed at various conditions and the results were compared with those from full GEANT4 simulations. The computation time using this fast simulation method is 104 times shorter than that of the full GEANT4 simulation.

Monte Carlo Interpretation of the Photon Heating Measurements in the Integral AMMON/REF Experiment in the EOLE Facility

NASA Astrophysics Data System (ADS)

Vaglio-Gaudard, C.; Stoll, K.; Ravaux, S.; Lemaire, M.; Colombier, A. C.; Hudelot, J. P.; Bernard, D.; Amharrak, H.; Di Salvo, J.; Gruel, A.

2014-02-01

An experiment named AMMON is dedicated to the analysis of the neutron and photon physics of the Jules Horowitz Reactor (JHR). AMMON, performed in the EOLE zero-power experimental reactor at CEA Cadarache, is finished since April 2013. Photon heating measurements were performed with both Thermoluminescent Dosimeters (TLD-400s) and Optically-Stimulated Dosimeters (OSLDs) in three AMMON configurations. The objective is to provide data for the experimental validation of the JHR photon calculation tool. The first analysis of the photon heating measurements of the reference configuration (AMMON/REF) is presented in this paper. The reference configuration consists of an experimental zone of 7 JHR assemblies with U3Si2 - Al 27% 235U enriched fuel curved plates surrounded by a driver zone with 623 standard PWR UOx fuel pins. The photon heating has been measured in the aluminum follower of the central and peripheral assemblies, and in aluminum fillers in the rack between assemblies. The measurement analysis is based on Monte Carlo TRIPOLI-4 ® version 8.1 calculations modeling the core exact three-dimensional geometry. The JEFF nuclear data library is used for the calculation of the neutron transport and the photon emission in the AMMON/REF experiment. The photon transport is made on the basis of the EPDL97 photo-atomic library. The prompt and delayed doses deposited in dosimeters have been estimated separately. The transport of 4 (neutrons, photons, electrons and positrons) or 3 particles (photons, electrons and positrons) is simulated in the calculations for the AMMON/REF analysis, depending whether the prompt or delayed dose is calculated. The TRIPOLI-4.8.1 ® calculations makes it possible the modeling of the electromagnetic cascade shower with both electrons and positrons. The delayed dose represents about 25% of the total photon energy deposition in the dosimeters. The comparison between Calculation and Experiment brings into relief a slight systematic underestimation of the calculated global photon energy deposition: (C - E)/E = - 8% ±4.5% (1σ). A special care has been directed towards the determination of the uncertainty associated with the (C-E)/E values. The slight underestimation could be probably explained by an underestimation in the photon emission with the JEFF library.

Consider a non-spherical elephant: computational fluid dynamics simulations of heat transfer coefficients and drag verified using wind tunnel experiments.

PubMed

Dudley, Peter N; Bonazza, Riccardo; Porter, Warren P

2013-07-01

Animal momentum and heat transfer analysis has historically used direct animal measurements or approximations to calculate drag and heat transfer coefficients. Research can now use modern 3D rendering and computational fluid dynamics software to simulate animal-fluid interactions. Key questions are the level of agreement between simulations and experiments and how superior they are to classical approximations. In this paper we compared experimental and simulated heat transfer and drag calculations on a scale model solid aluminum African elephant casting. We found good agreement between experimental and simulated data and large differences from classical approximations. We used the simulation results to calculate coefficients for heat transfer and drag of the elephant geometry. Copyright © 2013 Wiley Periodicals, Inc.

Accurate Cold-Test Model of Helical TWT Slow-Wave Circuits

NASA Technical Reports Server (NTRS)

Kory, Carol L.; Dayton, James A., Jr.

1997-01-01

Recently, a method has been established to accurately calculate cold-test data for helical slow-wave structures using the three-dimensional electromagnetic computer code, MAFIA. Cold-test parameters have been calculated for several helical traveling-wave tube (TWT) slow-wave circuits possessing various support rod configurations, and results are presented here showing excellent agreement with experiment. The helical models include tape thickness, dielectric support shapes and material properties consistent with the actual circuits. The cold-test data from this helical model can be used as input into large-signal helical TWT interaction codes making it possible, for the first time, to design a complete TWT via computer simulation.

Computer-Aided Construction of Chemical Kinetic Models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Green, William H.

2014-12-31

The combustion chemistry of even simple fuels can be extremely complex, involving hundreds or thousands of kinetically significant species. The most reasonable way to deal with this complexity is to use a computer not only to numerically solve the kinetic model, but also to construct the kinetic model in the first place. Because these large models contain so many numerical parameters (e.g. rate coefficients, thermochemistry) one never has sufficient data to uniquely determine them all experimentally. Instead one must work in “predictive” mode, using theoretical rather than experimental values for many of the numbers in the model, and as appropriatemore » refining the most sensitive numbers through experiments. Predictive chemical kinetics is exactly what is needed for computer-aided design of combustion systems based on proposed alternative fuels, particularly for early assessment of the value and viability of proposed new fuels before those fuels are commercially available. This project was aimed at making accurate predictive chemical kinetics practical; this is a challenging goal which requires a range of science advances. The project spanned a wide range from quantum chemical calculations on individual molecules and elementary-step reactions, through the development of improved rate/thermo calculation procedures, the creation of algorithms and software for constructing and solving kinetic simulations, the invention of methods for model-reduction while maintaining error control, and finally comparisons with experiment. Many of the parameters in the models were derived from quantum chemistry calculations, and the models were compared with experimental data measured in our lab or in collaboration with others.« less

The CPA Equation of State and an Activity Coefficient Model for Accurate Molar Enthalpy Calculations of Mixtures with Carbon Dioxide and Water/Brine

DOE Office of Scientific and Technical Information (OSTI.GOV)

Myint, P. C.; Hao, Y.; Firoozabadi, A.

2015-03-27

Thermodynamic property calculations of mixtures containing carbon dioxide (CO 2) and water, including brines, are essential in theoretical models of many natural and industrial processes. The properties of greatest practical interest are density, solubility, and enthalpy. Many models for density and solubility calculations have been presented in the literature, but there exists only one study, by Spycher and Pruess, that has compared theoretical molar enthalpy predictions with experimental data [1]. In this report, we recommend two different models for enthalpy calculations: the CPA equation of state by Li and Firoozabadi [2], and the CO 2 activity coefficient model by Duanmore » and Sun [3]. We show that the CPA equation of state, which has been demonstrated to provide good agreement with density and solubility data, also accurately calculates molar enthalpies of pure CO 2, pure water, and both CO 2-rich and aqueous (H 2O-rich) mixtures of the two species. It is applicable to a wider range of conditions than the Spycher and Pruess model. In aqueous sodium chloride (NaCl) mixtures, we show that Duan and Sun’s model yields accurate results for the partial molar enthalpy of CO 2. It can be combined with another model for the brine enthalpy to calculate the molar enthalpy of H 2O-CO 2-NaCl mixtures. We conclude by explaining how the CPA equation of state may be modified to further improve agreement with experiments. This generalized CPA is the basis of our future work on this topic.« less

Determination of oxidant exposure during ozonation of secondary effluent to predict contaminant removal.

PubMed

Zucker, Ines; Avisar, Dror; Mamane, Hadas; Jekel, Martin; Hübner, Uwe

2016-09-01

The use of kinetic models to predict oxidation performance in wastewater is limited due to fast ozone depletion during the first milliseconds of the reaction. This paper introduces the Quench Flow Module (QFM), a bench-scale experimental technique developed to measure the first 5-500 milliseconds of ozone depletion for accurate determination of ozone exposure in wastewater-ozonation processes. Calculated ozone exposure in QFM experiments was up to 24% lower than in standard batch experiments, strongly depending on the initial sampling point for measurement in batch experiments. However, oxidation rates of slowly- and moderately-reacting trace organic compounds (TrOCs) were accurately predicted from batch experiments based on integration of ozone depletion and removal of an ozone-resistant probe compound to calculate oxidant exposures. An alternative concept, where ozone and hydroxyl radical exposures are back-calculated from the removal of two probe compounds, was tested as well. Although the QFM was suggested to be an efficient mixing reactor, ozone exposure ranged over three orders of magnitude when different probe compounds reacting moderately with ozone were used for the calculation. These effects were beyond uncertainty ranges for apparent second order rate constants and consistently observed with different ozone-injection techniques, i.e. QFM, batch experiments, bubble columns and venturi injection. This indicates that previously suggested mixing effects are not responsible for the difference and other still unknown factors might be relevant. Results furthermore suggest that ozone exposure calculations from the relative residual concentration of a probe compound are not a promising option for evaluation of ozonation of secondary effluents. Copyright © 2016 Elsevier Ltd. All rights reserved.

Solar Neutrino Problem

DOE R&D Accomplishments Database

Davis, R. Jr.; Evans, J. C.; Cleveland, B. T.

1978-04-28

A summary of the results of the Brookhaven solar neutrino experiment is given and discussed in relation to solar model calculations. A review is given of the merits of various new solar neutrino detectors that were proposed.

Experimental Design for Stochastic Models of Nonlinear Signaling Pathways Using an Interval-Wise Linear Noise Approximation and State Estimation.

PubMed

Zimmer, Christoph

2016-01-01

Computational modeling is a key technique for analyzing models in systems biology. There are well established methods for the estimation of the kinetic parameters in models of ordinary differential equations (ODE). Experimental design techniques aim at devising experiments that maximize the information encoded in the data. For ODE models there are well established approaches for experimental design and even software tools. However, data from single cell experiments on signaling pathways in systems biology often shows intrinsic stochastic effects prompting the development of specialized methods. While simulation methods have been developed for decades and parameter estimation has been targeted for the last years, only very few articles focus on experimental design for stochastic models. The Fisher information matrix is the central measure for experimental design as it evaluates the information an experiment provides for parameter estimation. This article suggest an approach to calculate a Fisher information matrix for models containing intrinsic stochasticity and high nonlinearity. The approach makes use of a recently suggested multiple shooting for stochastic systems (MSS) objective function. The Fisher information matrix is calculated by evaluating pseudo data with the MSS technique. The performance of the approach is evaluated with simulation studies on an Immigration-Death, a Lotka-Volterra, and a Calcium oscillation model. The Calcium oscillation model is a particularly appropriate case study as it contains the challenges inherent to signaling pathways: high nonlinearity, intrinsic stochasticity, a qualitatively different behavior from an ODE solution, and partial observability. The computational speed of the MSS approach for the Fisher information matrix allows for an application in realistic size models.

Modeling of turbulence and transition

NASA Technical Reports Server (NTRS)

Shih, Tsan-Hsing

1992-01-01

The first objective is to evaluate current two-equation and second order closure turbulence models using available direct numerical simulations and experiments, and to identify the models which represent the state of the art in turbulence modeling. The second objective is to study the near-wall behavior of turbulence, and to develop reliable models for an engineering calculation of turbulence and transition. The third objective is to develop a two-scale model for compressible turbulence.

Calculating Preference Weights for the Labor and Delivery Index: A Discrete Choice Experiment on Women's Birth Experiences.

PubMed

Gärtner, Fania R; de Bekker-Grob, Esther W; Stiggelbout, Anne M; Rijnders, Marlies E; Freeman, Liv M; Middeldorp, Johanna M; Bloemenkamp, Kitty W M; de Miranda, Esteriek; van den Akker-van Marle, M Elske

2015-09-01

The aim of this study was to calculate preference weights for the Labor and Delivery Index (LADY-X) to make it suitable as a utility measure for perinatal care studies. In an online discrete choice experiment, 18 pairs of hypothetical scenarios were presented to respondents, from which they had to choose a preferred option. The scenarios describe the birth experience in terms of the seven LADY-X attributes. A D-efficient discrete choice experiment design with priors based on a small sample (N = 110) was applied. Two samples were gathered, women who had recently given birth and subjects from the general population. Both samples were analyzed separately using a panel mixed logit (MMNL) model. Using the panel mixed multinomial logit (MMNL) model results and accounting for preference heterogeneity, we calculated the average preference weights for LADY-X attribute levels. These were transformed to represent a utility score between 0 and 1, with 0 representing the worst and 1 representing the best birth experience. In total, 1097 women who had recently given birth and 367 subjects from the general population participated. Greater value was placed on differences between bottom and middle attribute levels than on differences between middle and top levels. The attributes that resulted in larger utility increases than the other attributes were "feeling of safety" in the sample of women who had recently given birth and "feeling of safety" and "availability of professionals" in the general population sample. By using the derived preference weights, LADY-X has the potential to be used as a utility measure for perinatal (cost-) effectiveness studies. Copyright © 2015 International Society for Pharmacoeconomics and Outcomes Research (ISPOR). Published by Elsevier Inc. All rights reserved.

Radiation absorbed dose to bladder walls from positron emitters in the bladder content.

PubMed

Powell, G F; Chen, C T

1987-01-01

A method to calculate absorbed doses at depths in the walls of a static spherical bladder from a positron emitter in the bladder content has been developed. The beta ray dose component is calculated for a spherical model by employing the solutions to the integration of Loevinger and Bochkarev point source functions over line segments and a line segment source array technique. The gamma ray dose is determined using the specific gamma ray constant. As an example, absorbed radiation doses to the bladder walls from F-18 in the bladder content are presented for static spherical bladder models having radii of 2.0 and 3.5 cm, respectively. Experiments with ultra-thin thermoluminescent dosimeters (TLD's) were performed to verify the results of the calculations. Good agreement between TLD measurements and calculations was obtained.

Predicting performance of polymer-bonded Terfenol-D composites under different magnetic fields

NASA Astrophysics Data System (ADS)

Guan, Xinchun; Dong, Xufeng; Ou, Jinping

2009-09-01

Considering demagnetization effect, the model used to calculate the magnetostriction of the single particle under the applied field is first created. Based on Eshelby equivalent inclusion and Mori-Tanaka method, the approach to calculate the average magnetostriction of the composites under any applied field, as well as the saturation, is studied by treating the magnetostriction particulate as an eigenstrain. The results calculated by the approach indicate that saturation magnetostriction of magnetostrictive composites increases with an increase of particle aspect and particle volume fraction, and a decrease of Young's modulus of the matrix. The influence of an applied field on magnetostriction of the composites becomes more significant with larger particle volume fraction or particle aspect. Experiments were done to verify the effectiveness of the model, the results of which indicate that the model only can provide approximate results.

Four pi calibration and modeling of a bare germanium detector in a cylindrical field source

NASA Astrophysics Data System (ADS)

Dewberry, R. A.; Young, J. E.

2012-05-01

In this paper we describe a 4π cylindrical field acquisition configuration surrounding a bare (unshielded, uncollimated) high purity germanium detector. We perform an efficiency calibration with a flexible planar source and model the configuration in the 4π cylindrical field. We then use exact calculus to model the flux on the cylindrical sides and end faces of the detector. We demonstrate that the model accurately represents the experimental detection efficiency compared to that of a point source and to Monte Carlo N-particle (MCNP) calculations of the flux. The model sums over the entire source surface area and the entire detector surface area including both faces and the detector's cylindrical sides. Agreement between the model and both experiment and the MCNP calculation is within 8%.

Background radiation in inelastic X-ray scattering and X-ray emission spectroscopy. A study for Johann-type spectrometers

NASA Astrophysics Data System (ADS)

Paredes Mellone, O. A.; Bianco, L. M.; Ceppi, S. A.; Goncalves Honnicke, M.; Stutz, G. E.

2018-06-01

A study of the background radiation in inelastic X-ray scattering (IXS) and X-ray emission spectroscopy (XES) based on an analytical model is presented. The calculation model considers spurious radiation originated from elastic and inelastic scattering processes along the beam paths of a Johann-type spectrometer. The dependence of the background radiation intensity on the medium of the beam paths (air and helium), analysed energy and radius of the Rowland circle was studied. The present study shows that both for IXS and XES experiments the background radiation is dominated by spurious radiation owing to scattering processes along the sample-analyser beam path. For IXS experiments the spectral distribution of the main component of the background radiation shows a weak linear dependence on the energy for the most cases. In the case of XES, a strong non-linear behaviour of the background radiation intensity was predicted for energy analysis very close to the backdiffraction condition, with a rapid increase in intensity as the analyser Bragg angle approaches π / 2. The contribution of the analyser-detector beam path is significantly weaker and resembles the spectral distribution of the measured spectra. Present results show that for usual experimental conditions no appreciable structures are introduced by the background radiation into the measured spectra, both in IXS and XES experiments. The usefulness of properly calculating the background profile is demonstrated in a background subtraction procedure for a real experimental situation. The calculation model was able to simulate with high accuracy the energy dependence of the background radiation intensity measured in a particular XES experiment with air beam paths.

a Physical Parameterization of Snow Albedo for Use in Climate Models.

NASA Astrophysics Data System (ADS)

Marshall, Susan Elaine

The albedo of a natural snowcover is highly variable ranging from 90 percent for clean, new snow to 30 percent for old, dirty snow. This range in albedo represents a difference in surface energy absorption of 10 to 70 percent of incident solar radiation. Most general circulation models (GCMs) fail to calculate the surface snow albedo accurately, yet the results of these models are sensitive to the assumed value of the snow albedo. This study replaces the current simple empirical parameterizations of snow albedo with a physically-based parameterization which is accurate (within +/- 3% of theoretical estimates) yet efficient to compute. The parameterization is designed as a FORTRAN subroutine (called SNOALB) which can be easily implemented into model code. The subroutine requires less then 0.02 seconds of computer time (CRAY X-MP) per call and adds only one new parameter to the model calculations, the snow grain size. The snow grain size can be calculated according to one of the two methods offered in this thesis. All other input variables to the subroutine are available from a climate model. The subroutine calculates a visible, near-infrared and solar (0.2-5 μm) snow albedo and offers a choice of two wavelengths (0.7 and 0.9 mu m) at which the solar spectrum is separated into the visible and near-infrared components. The parameterization is incorporated into the National Center for Atmospheric Research (NCAR) Community Climate Model, version 1 (CCM1), and the results of a five -year, seasonal cycle, fixed hydrology experiment are compared to the current model snow albedo parameterization. The results show the SNOALB albedos to be comparable to the old CCM1 snow albedos for current climate conditions, with generally higher visible and lower near-infrared snow albedos using the new subroutine. However, this parameterization offers a greater predictability for climate change experiments outside the range of current snow conditions because it is physically-based and not tuned to current empirical results.

Regional-scale calculation of the LS factor using parallel processing

NASA Astrophysics Data System (ADS)

Liu, Kai; Tang, Guoan; Jiang, Ling; Zhu, A.-Xing; Yang, Jianyi; Song, Xiaodong

2015-05-01

With the increase of data resolution and the increasing application of USLE over large areas, the existing serial implementation of algorithms for computing the LS factor is becoming a bottleneck. In this paper, a parallel processing model based on message passing interface (MPI) is presented for the calculation of the LS factor, so that massive datasets at a regional scale can be processed efficiently. The parallel model contains algorithms for calculating flow direction, flow accumulation, drainage network, slope, slope length and the LS factor. According to the existence of data dependence, the algorithms are divided into local algorithms and global algorithms. Parallel strategy are designed according to the algorithm characters including the decomposition method for maintaining the integrity of the results, optimized workflow for reducing the time taken for exporting the unnecessary intermediate data and a buffer-communication-computation strategy for improving the communication efficiency. Experiments on a multi-node system show that the proposed parallel model allows efficient calculation of the LS factor at a regional scale with a massive dataset.

Improvement of low energy atmospheric neutrino flux calculation using the JAM nuclear interaction model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Honda, M.; Kajita, T.; Kasahara, K.

We present the calculation of the atmospheric neutrino fluxes with an interaction model named JAM, which is used in PHITS (Particle and Heavy-Ion Transport code System) [K. Niita et al., Radiation Measurements 41, 1080 (2006).]. The JAM interaction model agrees with the HARP experiment [H. Collaboration, Astropart. Phys. 30, 124 (2008).] a little better than DPMJET-III[S. Roesler, R. Engel, and J. Ranft, arXiv:hep-ph/0012252.]. After some modifications, it reproduces the muon flux below 1 GeV/c at balloon altitudes better than the modified DPMJET-III, which we used for the calculation of atmospheric neutrino flux in previous works [T. Sanuki, M. Honda, T.more » Kajita, K. Kasahara, and S. Midorikawa, Phys. Rev. D 75, 043005 (2007).][M. Honda, T. Kajita, K. Kasahara, S. Midorikawa, and T. Sanuki, Phys. Rev. D 75, 043006 (2007).]. Some improvements in the calculation of atmospheric neutrino flux are also reported.« less

Transcranial magnetic stimulation of mouse brain using high-resolution anatomical models

NASA Astrophysics Data System (ADS)

Crowther, L. J.; Hadimani, R. L.; Kanthasamy, A. G.; Jiles, D. C.

2014-05-01

Transcranial magnetic stimulation (TMS) offers the possibility of non-invasive treatment of brain disorders in humans. Studies on animals can allow rapid progress of the research including exploring a variety of different treatment conditions. Numerical calculations using animal models are needed to help design suitable TMS coils for use in animal experiments, in particular, to estimate the electric field induced in animal brains. In this paper, we have implemented a high-resolution anatomical MRI-derived mouse model consisting of 50 tissue types to accurately calculate induced electric field in the mouse brain. Magnetic field measurements have been performed on the surface of the coil and compared with the calculations in order to validate the calculated magnetic and induced electric fields in the brain. Results show how the induced electric field is distributed in a mouse brain and allow investigation of how this could be improved for TMS studies using mice. The findings have important implications in further preclinical development of TMS for treatment of human diseases.

Estimating the flux of the 14.4 keV solar axions

NASA Astrophysics Data System (ADS)

Avignone, F. T., III; Creswick, R. J.; Vergados, J. D.; Pirinen, P.; Srivastava, P. C.; Suhonen, J.

2018-01-01

In this paper we present a calculation of the expected flux of the mono-energetic 14.4 keV solar axions emitted by the M1 type nuclear transition of 57Fe in the Sun. These axions can be detected, e.g., by inverse coherent Bragg-Primakoff conversion in single-crystal TeO2 bolometers. The ingredients of this calculation are i) the axion nucleon coupling, estimated in several popular axion models and ii)the nuclear spin matrix elements involving realistic shell model calculations with both proton and neutron excitations. For the benefit of the experiments we have also calculated the branching ratio involving axion and photon emission. We find the solar axion flux on Earth to be Φa = 0.703×109cm-2s-1 (107 GeV/fa)2 and the branching ratio of axion to photon for the same model to be: wa/wγ = 0.229×10-15 ≈ 2×10-16.

Effective model with strong Kitaev interactions for α -RuCl3

NASA Astrophysics Data System (ADS)

Suzuki, Takafumi; Suga, Sei-ichiro

2018-04-01

We use an exact numerical diagonalization method to calculate the dynamical spin structure factors of three ab initio models and one ab initio guided model for a honeycomb-lattice magnet α -RuCl3 . We also use thermal pure quantum states to calculate the temperature dependence of the heat capacity, the nearest-neighbor spin-spin correlation function, and the static spin structure factor. From the results obtained from these four effective models, we find that, even when the magnetic order is stabilized at low temperature, the intensity at the Γ point in the dynamical spin structure factors increases with increasing nearest-neighbor spin correlation. In addition, we find that the four models fail to explain heat-capacity measurements whereas two of the four models succeed in explaining inelastic-neutron-scattering experiments. In the four models, when temperature decreases, the heat capacity shows a prominent peak at a high temperature where the nearest-neighbor spin-spin correlation function increases. However, the peak temperature in heat capacity is too low in comparison with that observed experimentally. To address these discrepancies, we propose an effective model that includes strong ferromagnetic Kitaev coupling, and we show that this model quantitatively reproduces both inelastic-neutron-scattering experiments and heat-capacity measurements. To further examine the adequacy of the proposed model, we calculate the field dependence of the polarized terahertz spectra, which reproduces the experimental results: the spin-gapped excitation survives up to an onset field where the magnetic order disappears and the response in the high-field region is almost linear. Based on these numerical results, we argue that the low-energy magnetic excitation in α -RuCl3 is mainly characterized by interactions such as off-diagonal interactions and weak Heisenberg interactions between nearest-neighbor pairs, rather than by the strong Kitaev interactions.

The principal Hugoniot of Mg2SiO4 to 950 GPa

NASA Astrophysics Data System (ADS)

Townsend, J. P.; Root, S.; Shulenburger, L.; Lemke, R. W.; Kraus, R. G.; Jacobsen, S. B.; Spaulding, D.; Davies, E.; Stewart, S. T.

2017-12-01

We present new measurements and ab-initio calculations of the principal Hugoniot states of forsterite Mg2SiO4 in the liquid regime between 200-950 GPa.Forsterite samples were shock compressed along the principal Hugoniot using plate-impact shock compression experiments on the Sandia National Laboratories Z machine facility.In order to gain insight into the physical state of the liquid, we performed quantum molecular dynamics calculations of the Hugoniot and compare the results to experiment.We show that the principal Hugoniot is consistent with that of a single molecular fluid phase of Mg2SiO4, and compare our results to previous dynamic compression experiments and QMD calculations.Finally, we discuss how the results inform planetary accretion and impact models.Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

Kinetic Monte Carlo Study of Li Intercalation in LiFePO4.

PubMed

Xiao, Penghao; Henkelman, Graeme

2018-01-23

Even as a commercial cathode material, LiFePO 4 remains of tremendous research interest for understanding Li intercalation dynamics. The partially lithiated material spontaneously separates into Li-poor and Li-rich phases at equilibrium. Phase segregation is a surprising property of LiFePO 4 given its high measured rate capability. Previous theoretical studies, aiming to describe Li intercalation in LiFePO 4 , include both atomic-scale density functional theory (DFT) calculations of static Li distributions and entire-particle-scale phase field models, based upon empirical parameters, studying the dynamics of the phase separation. Little effort has been made to bridge the gap between these two scales. In this work, DFT calculations are used to fit a cluster expansion for the basis of kinetic Monte Carlo calculations, which enables long time scale simulations with accurate atomic interactions. This atomistic model shows how the phases evolve in Li x FePO 4 without parameters from experiments. Our simulations reveal that an ordered Li 0.5 FePO4 phase with alternating Li-rich and Li-poor planes along the ac direction forms between the LiFePO 4 and FePO 4 phases, which is consistent with recent X-ray diffraction experiments showing peaks associated with an intermediate-Li phase. The calculations also help to explain a recent puzzling experiment showing that LiFePO 4 particles with high aspect ratios that are narrower along the [100] direction, perpendicular to the [010] Li diffusion channels, actually have better rate capabilities. Our calculations show that lateral surfaces parallel to the Li diffusion channels, as well as other preexisting sites that bind Li weakly, are important for phase nucleation and rapid cycling performance.

Field-dependent critical state of high-Tc superconducting strip simultaneously exposed to transport current and perpendicular magnetic field

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xue, Cun; He, An; Yong, Huadong

We present an exact analytical approach for arbitrary field-dependent critical state of high-T{sub c} superconducting strip with transport current. The sheet current and flux-density profiles are derived by solving the integral equations, which agree with experiments quite well. For small transport current, the approximate explicit expressions of sheet current, flux-density and penetration depth for the Kim model are derived based on the mean value theorem for integration. We also extend the results to the field-dependent critical state of superconducting strip in the simultaneous presence of applied field and transport current. The sheet current distributions calculated by the Kim model agreemore » with experiments better than that by the Bean model. Moreover, the lines in the I{sub a}-B{sub a} plane for the Kim model are not monotonic, which is quite different from that the Bean model. The results reveal that the maximum transport current in thin superconducting strip will decrease with increasing applied field which vanishes for the Bean model. The results of this paper are useful to calculate ac susceptibility and ac loss.« less

Properties of the low-lying electronic states of phenanthrene: Exact PPP results

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chakrabarti, A.; Ramasesha, S.

1996-10-05

The authors report properties of the exact low-lying states of phenanthrene, its anion and dianion within the Pariser-Parr-Pople (PPP) model. The experimentally known singlet states of the neutral molecule are well reproduced by the model. The intensities for one and two photon absorption to various single states are also in good agreement with experiment. From the bond orders of these states, the authors predict the equilibrium geometries. The relaxation energies of these states, computed from charge-charge correlations and bond orders, are presented. The authors also present results of ring current calculations in the singlet ground state of phenanthrene. The authorsmore » have also reported energies, spin densities, bond orders, and relaxation energies of several triplet states and compared then with experiments as well as with other calculations, where available. The fine structure constants D and E, computed in the lowest triplet state, compare well with those obtained from experiments. These properties are also presented for the anions and the dianions. The PPP model in these cases predicts a low-energy (< 1 eV) dipole excitation. 31 refs., 4 figs., 9 tabs.« less

Melting of genomic DNA: Predictive modeling by nonlinear lattice dynamics

NASA Astrophysics Data System (ADS)

Theodorakopoulos, Nikos

2010-08-01

The melting behavior of long, heterogeneous DNA chains is examined within the framework of the nonlinear lattice dynamics based Peyrard-Bishop-Dauxois (PBD) model. Data for the pBR322 plasmid and the complete T7 phage have been used to obtain model fits and determine parameter dependence on salt content. Melting curves predicted for the complete fd phage and the Y1 and Y2 fragments of the ϕX174 phage without any adjustable parameters are in good agreement with experiment. The calculated probabilities for single base-pair opening are consistent with values obtained from imino proton exchange experiments.

The discount rate in the economic evaluation of prevention: a thought experiment.

PubMed

Bonneux, L; Birnie, E

2001-02-01

In the standard economic model of evaluation, constant discount rates devalue the long term health benefits of prevention strongly. This study shows that it is unlikely that this reflects societal preference. A thought experiment in a cause elimination life table calculates savings of eliminating cardiovascular disease from the Dutch population. A cost effectiveness analysis calculates the acceptable costs of such an intervention at a threshold of 18 000 Euro per saved life year. Cause specific mortality (all cardiovascular causes of death and all other causes) and health care costs (all costs of cardiovascular disease and all other causes of costs) by age and male sex of 1994. At a 0% discount rate, an intervention eliminating cardiovascular disease may cost 71 100 Euro. At the same threshold but at discount rates of 3% or 6%, the same intervention may cost 8100 Euro (8.8 times less) or 1100 Euro (65 times less). The standard economic model needs more realistic duration dependent models of time preference, which reflect societal preference.

Calculation of Rate Spectra from Noisy Time Series Data

PubMed Central

Voelz, Vincent A.; Pande, Vijay S.

2011-01-01

As the resolution of experiments to measure folding kinetics continues to improve, it has become imperative to avoid bias that may come with fitting data to a predetermined mechanistic model. Towards this end, we present a rate spectrum approach to analyze timescales present in kinetic data. Computing rate spectra of noisy time series data via numerical discrete inverse Laplace transform is an ill-conditioned inverse problem, so a regularization procedure must be used to perform the calculation. Here, we show the results of different regularization procedures applied to noisy multi-exponential and stretched exponential time series, as well as data from time-resolved folding kinetics experiments. In each case, the rate spectrum method recapitulates the relevant distribution of timescales present in the data, with different priors on the rate amplitudes naturally corresponding to common biases toward simple phenomenological models. These results suggest an attractive alternative to the “Occam’s razor” philosophy of simply choosing models with the fewest number of relaxation rates. PMID:22095854

Fractional Langevin Equation Model for Characterization of Anomalous Brownian Motion from NMR Signals

NASA Astrophysics Data System (ADS)

Lisý, Vladimír; Tóthová, Jana

2018-02-01

Nuclear magnetic resonance is often used to study random motion of spins in different systems. In the long-time limit the current mathematical description of the experiments allows proper interpretation of measurements of normal and anomalous diffusion. The shorter-time dynamics is however correctly considered only in a few works that do not go beyond the standard Langevin theory of the Brownian motion (BM). In the present work, the attenuation function S (t) for an ensemble of spins in a magnetic-field gradient, expressed in a form applicable for any kind of stationary stochastic dynamics of spins with or without a memory, is calculated in the frame of the model of fractional BM. The solution of the model for particles trapped in a harmonic potential is obtained in a simple way and used for the calculation of S (t). In the limit of free particles coupled to a fractal heat bath, the results compare favorably with experiments acquired in human neuronal tissues.

Implementation of a vibrationally linked chemical reaction model for DSMC

NASA Technical Reports Server (NTRS)

Carlson, A. B.; Bird, Graeme A.

1994-01-01

A new procedure closely linking dissociation and exchange reactions in air to the vibrational levels of the diatomic molecules has been implemented in both one- and two-dimensional versions of Direct Simulation Monte Carlo (DSMC) programs. The previous modeling of chemical reactions with DSMC was based on the continuum reaction rates for the various possible reactions. The new method is more closely related to the actual physics of dissociation and is more appropriate to the particle nature of DSMC. Two cases are presented: the relaxation to equilibrium of undissociated air initially at 10,000 K, and the axisymmetric calculation of shuttle forebody heating during reentry at 92.35 km and 7500 m/s. Although reaction rates are not used in determining the dissociations or exchange reactions, the new method produces rates which agree astonishingly well with the published rates derived from experiment. The results for gas properties and surface properties also agree well with the results produced by earlier DSMC models, equilibrium air calculations, and experiment.

Modelling of electronic excitation and radiation in the Direct Simulation Monte Carlo Macroscopic Chemistry Method

NASA Astrophysics Data System (ADS)

Goldsworthy, M. J.

2012-10-01

One of the most useful tools for modelling rarefied hypersonic flows is the Direct Simulation Monte Carlo (DSMC) method. Simulator particle movement and collision calculations are combined with statistical procedures to model thermal non-equilibrium flow-fields described by the Boltzmann equation. The Macroscopic Chemistry Method for DSMC simulations was developed to simplify the inclusion of complex thermal non-equilibrium chemistry. The macroscopic approach uses statistical information which is calculated during the DSMC solution process in the modelling procedures. Here it is shown how inclusion of macroscopic information in models of chemical kinetics, electronic excitation, ionization, and radiation can enhance the capabilities of DSMC to model flow-fields where a range of physical processes occur. The approach is applied to the modelling of a 6.4 km/s nitrogen shock wave and results are compared with those from existing shock-tube experiments and continuum calculations. Reasonable agreement between the methods is obtained. The quality of the comparison is highly dependent on the set of vibrational relaxation and chemical kinetic parameters employed.

Standard model predictions for B→Kℓ(+)ℓ- with form factors from lattice QCD.

PubMed

Bouchard, Chris; Lepage, G Peter; Monahan, Christopher; Na, Heechang; Shigemitsu, Junko

2013-10-18

We calculate, for the first time using unquenched lattice QCD form factors, the standard model differential branching fractions dB/dq2(B→Kℓ(+)ℓ(-)) for ℓ=e, μ, τ and compare with experimental measurements by Belle, BABAR, CDF, and LHCb. We report on B(B→Kℓ(+)ℓ(-)) in q2 bins used by experiment and predict B(B→Kτ(+)τ(-))=(1.41±0.15)×10(-7). We also calculate the ratio of branching fractions R(e)(μ)=1.00029(69) and predict R(ℓ)(τ)=1.176(40), for ℓ=e, μ. Finally, we calculate the "flat term" in the angular distribution of the differential decay rate F(H)(e,μ,τ) in experimentally motivated q2 bins.

A Novel Prediction Method about Single Components of Analog Circuits Based on Complex Field Modeling

PubMed Central

Tian, Shulin; Yang, Chenglin

2014-01-01

Few researches pay attention to prediction about analog circuits. The few methods lack the correlation with circuit analysis during extracting and calculating features so that FI (fault indicator) calculation often lack rationality, thus affecting prognostic performance. To solve the above problem, this paper proposes a novel prediction method about single components of analog circuits based on complex field modeling. Aiming at the feature that faults of single components hold the largest number in analog circuits, the method starts with circuit structure, analyzes transfer function of circuits, and implements complex field modeling. Then, by an established parameter scanning model related to complex field, it analyzes the relationship between parameter variation and degeneration of single components in the model in order to obtain a more reasonable FI feature set via calculation. According to the obtained FI feature set, it establishes a novel model about degeneration trend of analog circuits' single components. At last, it uses particle filter (PF) to update parameters for the model and predicts remaining useful performance (RUP) of analog circuits' single components. Since calculation about the FI feature set is more reasonable, accuracy of prediction is improved to some extent. Finally, the foregoing conclusions are verified by experiments. PMID:25147853

Electromagnetic braking: A simple quantitative model

NASA Astrophysics Data System (ADS)

Levin, Yan; da Silveira, Fernando L.; Rizzato, Felipe B.

2006-09-01

A calculation is presented that quantitatively accounts for the terminal velocity of a cylindrical magnet falling through a long copper or aluminum pipe. The experiment and the theory are a dramatic illustration of Faraday's and Lenz's laws.

Proceedings: Conference on Computers in Chemical Education and Research, Dekalb, Illinois, 19-23 July 1971.

ERIC Educational Resources Information Center

1971

Computers have effected a comprehensive transformation of chemistry. Computers have greatly enhanced the chemist's ability to do model building, simulations, data refinement and reduction, analysis of data in terms of models, on-line data logging, automated control of experiments, quantum chemistry and statistical and mechanical calculations, and…

A Kinetic Study of Microwave Start-up of Tokamak Plasmas

NASA Astrophysics Data System (ADS)

du Toit, E. J.; O'Brien, M. R.; Vann, R. G. L.

2017-07-01

A kinetic model for studying the time evolution of the distribution function for microwave startup is presented. The model for the distribution function is two dimensional in momentum space, but, for simplicity and rapid calculations, has no spatial dependence. Experiments on the Mega Amp Spherical Tokamak have shown that the plasma current is carried mainly by electrons with energies greater than 70 keV, and effects thought to be important in these experiments are included, i.e. particle sources, orbital losses, the loop voltage and microwave heating, with suitable volume averaging where necessary to give terms independent of spatial dimensions. The model predicts current carried by electrons with the same energies as inferred from the experiments, though the current drive efficiency is smaller.

A model of electron collecting plasma contractors

NASA Technical Reports Server (NTRS)

Davis, V. A.; Katz, I.; Mandell, M. J.; Parks, D. E.

1989-01-01

A model of plasma contractors is being developed, which can be used to describe electron collection in a laboratory test tank and in the space environment. To validate the model development, laboratory experiments are conducted in which the source plasma is separated from the background plasma by a double layer. Model calculations show that an increase in ionization rate with potential produces a steep rise in collected current with increasing potential.

Theory of Auger core-valence-valence processes in simple metals. II. Dynamical and surface effects on Auger line shapes

NASA Astrophysics Data System (ADS)

Almbladh, C.-O.; Morales, A. L.

1989-02-01

Auger CVV spectra of simple metals are generally believed to be well described by one-electron-like theories in the bulk which account for matrix elements and, in some cases, also static core-hole screening effects. We present here detailed calculations on Li, Be, Na, Mg, and Al using self-consistent bulk wave functions and proper matrix elements. The resulting spectra differ markedly from experiment and peak at too low energies. To explain this discrepancy we investigate effects of the surface and dynamical effects of the sudden disappearance of the core hole in the final state. To study core-hole effects we solve Mahan-Nozières-De Dominicis (MND) model numerically over the entire band. The core-hole potential and other parameters in the MND model are determined by self-consistent calculations of the core-hole impurity. The results are compared with simpler approximations based on the final-state rule due to von Barth and Grossmann. To study surface and mean-free-path effects we perform slab calculations for Al but use a simpler infinite-barrier model in the remaining cases. The model reproduces the slab spectra for Al with very good accuracy. In all cases investigated either the effects of the surface or the effects of the core hole give important modifications and a much improved agreement with experiment.

Characteristics of locomotion efficiency of an expanding-extending robotic endoscope in the intestinal environment.

PubMed

He, Shu; Yan, Guozheng; Wang, Zhiwu; Gao, Jinyang; Yang, Kai

2015-07-01

Robotic endoscopes with locomotion ability are among the most promising alternatives to traditional endoscopes; the locomotion ability is an important factor when evaluating the performance of the robot. This article describes the research on the characteristics of an expanding-extending robotic endoscope's locomotion efficiency in real intestine and explores an approach to improve the locomotion ability in this environment. In the article, the robot's locomotion efficiency was first calculated according to its gait in the gut, and the reasons for step losses were analyzed. Next, dynamical models of the robot and the intestine were built to calculate the step losses caused by failed anchoring and intestinal compression/extension. Based on the models and the calculation results, methods for reducing step losses were proposed. Finally, a series of ex vivo experiments were carried out, and the actual locomotion efficiency of the robot was analyzed on the basis of the theoretical models. In the experiment, on a level platform, the locomotion efficiency of the robot varied between 34.2% and 63.7%; the speed of the robot varied between 0.62 and 1.29 mm/s. The robot's efficiency when climbing a sloping intestine was also tested and analyzed. The proposed theoretical models and experimental results provide a good reference for improving the design of robotic endoscopy. © IMechE 2015.

Effect of resonance decay on conserved number fluctuations in a hadron resonance gas model

NASA Astrophysics Data System (ADS)

Mishra, D. K.; Garg, P.; Netrakanti, P. K.; Mohanty, A. K.

2016-07-01

We study the effect of charged secondaries coming from resonance decay on the net-baryon, net-charge, and net-strangeness fluctuations in high-energy heavy-ion collisions within the hadron resonance gas (HRG) model. We emphasize the importance of including weak decays along with other resonance decays in the HRG, while comparing with the experimental observables. The effect of kinematic cuts on resonances and primordial particles on the conserved number fluctuations are also studied. The HRG model calculations with the inclusion of resonance decays and kinematical cuts are compared with the recent experimental data from STAR and PHENIX experiments. We find good agreement between our model calculations and the experimental measurements for both net-proton and net-charge distributions.

Computational Modeling of the Optical Rotation of Amino Acids: An "in Silico" Experiment for Physical Chemistry

ERIC Educational Resources Information Center

Simpson, Scott; Autschbach, Jochen; Zurek, Eva

2013-01-01

A computational experiment that investigates the optical activity of the amino acid valine has been developed for an upper-level undergraduate physical chemistry laboratory course. Hybrid density functional theory calculations were carried out for valine to confirm the rule that adding a strong acid to a solution of an amino acid in the l…

Saturation of radiation-induced parametric instabilities by excitation of Langmuir turbulence

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dubois, D.F.; Rose, H.A.; Russell, D.

1995-12-01

Progress made in the last few years in the calculation of the saturation spectra of parametric instabilities which involve Langmuir daughter waves will be reviewed. These instabilities include the ion acoustic decay instability, the two plasmon decay instability (TPDI), and stimulated Raman scattering (SRS). In particular I will emphasize spectral signatures which can be directly compared with experiment. The calculations are based on reduced models of driven Laugmuir turbulence. Thomson scattering from hf-induced Langmuir turbulence in the unpreconditioned ionosphere has resulted in detailed agreement between theory and experiment at early times. Strong turbulence signatures dominate in this regime where themore » weak turbulence approximation fails completely. Recent experimental studies of the TPDI have measured the Fourier spectra of Langmuir waves as well as the angular and frequency, spectra of light emitted near 3/2 of the pump frequency again permitting some detailed comparisons with theory. The experiments on SRS are less detailed but by Thomson scattering the secondary decay of the daughter Langmuir wave has been observed. Scaling laws derived from a local model of SRS saturation are compared with full simulations and recent Nova experiments.« less

Opacity from two-photon processes

DOE PAGES

More, Richard M.; Hansen, Stephanie B.; Nagayama, Taisuke

2017-07-22

Here, the recent iron opacity measurements performed at Sandia National Laboratory by Bailey and collaborators have raised questions about the completeness of the physical models normally used to understand partially ionized hot dense plasmas. We describe calculations of two-photon absorption, which is a candidate for the observed extra opacity. Our calculations do not yet match the experiments but show that the two-photon absorption process is strong enough to require careful consideration.

Transition probabilities in neutron-rich Se,8684

NASA Astrophysics Data System (ADS)

Litzinger, J.; Blazhev, A.; Dewald, A.; Didierjean, F.; Duchêne, G.; Fransen, C.; Lozeva, R.; Sieja, K.; Verney, D.; de Angelis, G.; Bazzacco, D.; Birkenbach, B.; Bottoni, S.; Bracco, A.; Braunroth, T.; Cederwall, B.; Corradi, L.; Crespi, F. C. L.; Désesquelles, P.; Eberth, J.; Ellinger, E.; Farnea, E.; Fioretto, E.; Gernhäuser, R.; Goasduff, A.; Görgen, A.; Gottardo, A.; Grebosz, J.; Hackstein, M.; Hess, H.; Ibrahim, F.; Jolie, J.; Jungclaus, A.; Kolos, K.; Korten, W.; Leoni, S.; Lunardi, S.; Maj, A.; Menegazzo, R.; Mengoni, D.; Michelagnoli, C.; Mijatovic, T.; Million, B.; Möller, O.; Modamio, V.; Montagnoli, G.; Montanari, D.; Morales, A. I.; Napoli, D. R.; Niikura, M.; Pollarolo, G.; Pullia, A.; Quintana, B.; Recchia, F.; Reiter, P.; Rosso, D.; Sahin, E.; Salsac, M. D.; Scarlassara, F.; Söderström, P.-A.; Stefanini, A. M.; Stezowski, O.; Szilner, S.; Theisen, Ch.; Valiente Dobón, J. J.; Vandone, V.; Vogt, A.

2015-12-01

Reduced quadrupole transition probabilities for low-lying transitions in neutron-rich Se,8684 are investigated with a recoil distance Doppler shift (RDDS) experiment. The experiment was performed at the Istituto Nazionale di Fisica Nucleare (INFN) Laboratori Nazionali di Legnaro using the Cologne Plunger device for the RDDS technique and the AGATA Demonstrator array for the γ -ray detection coupled to the PRISMA magnetic spectrometer for an event-by-event particle identification. In 86Se the level lifetime of the yrast 21+ state and an upper limit for the lifetime of the 41+ state are determined for the first time. The results of 86Se are in agreement with previously reported predictions of large-scale shell-model calculations using Ni78-I and Ni78-II effective interactions. In addition, intrinsic shape parameters of lowest yrast states in 86Se are calculated. In semimagic 84Se level lifetimes of the yrast 41+ and 61+ states are determined for the first time. Large-scale shell-model calculations using effective interactions Ni78-II, JUN45, jj4b, and jj4pna are performed. The calculations describe B (E 2 ;21+→01+) and B (E 2 ;61+→41+) fairly well and point out problems in reproducing the experimental B (E 2 ;41+→21+) .

Methodology for Computational Fluid Dynamic Validation for Medical Use: Application to Intracranial Aneurysm.

PubMed

Paliwal, Nikhil; Damiano, Robert J; Varble, Nicole A; Tutino, Vincent M; Dou, Zhongwang; Siddiqui, Adnan H; Meng, Hui

2017-12-01

Computational fluid dynamics (CFD) is a promising tool to aid in clinical diagnoses of cardiovascular diseases. However, it uses assumptions that simplify the complexities of the real cardiovascular flow. Due to high-stakes in the clinical setting, it is critical to calculate the effect of these assumptions in the CFD simulation results. However, existing CFD validation approaches do not quantify error in the simulation results due to the CFD solver's modeling assumptions. Instead, they directly compare CFD simulation results against validation data. Thus, to quantify the accuracy of a CFD solver, we developed a validation methodology that calculates the CFD model error (arising from modeling assumptions). Our methodology identifies independent error sources in CFD and validation experiments, and calculates the model error by parsing out other sources of error inherent in simulation and experiments. To demonstrate the method, we simulated the flow field of a patient-specific intracranial aneurysm (IA) in the commercial CFD software star-ccm+. Particle image velocimetry (PIV) provided validation datasets for the flow field on two orthogonal planes. The average model error in the star-ccm+ solver was 5.63 ± 5.49% along the intersecting validation line of the orthogonal planes. Furthermore, we demonstrated that our validation method is superior to existing validation approaches by applying three representative existing validation techniques to our CFD and experimental dataset, and comparing the validation results. Our validation methodology offers a streamlined workflow to extract the "true" accuracy of a CFD solver.

Trends in the short-term release of fission products and actinides to aqueous solution from used CANDU fuels at elevated temperature

NASA Astrophysics Data System (ADS)

Stroes-Gascoyne, S.

1992-08-01

A large number of short-term leaching experiments has been performed to determine fission product and actinide release from used CANDU (CANada Deuterium Uranium) fuels and to establish which factors affect release. Results are reported after30 ± 10 d leaching at 100-150°C under oxidizing (air) or reducing (Ar-3% H 2 or Ar) conditions, in various synthetic groundwaters. Cesium-137 release (0.007-6%) was positively correlated with increases in fuel power, leachant temperature and ionic strength. Strontium-90 release (0.0003-0.3%) generally increased with ionic strength, higher temperature and redox conditions. Actinide and Tc concentrations were compared to ranges calculated with a thermodynamic equilibrium model, that accounts for the uncertain geochemical parameters of a nuclear waste vault by calculating concentration ranges based on 40000 hypothetical cases. Experimental U concentrations (10 -8.5 to 10 -3 mol/kg) were higher than the model range, probably because of higher redox potentials in the experiments. Measured Pu concentrations (10 -12.5 to 10 -7 mol/kg) were at the low end of the calculated range. Americium and Cm concentrations (10 -12.5 to 10 -7 and 10 -15 to 10 -9 mol/kg, respectively) were highest under oxidizing conditions and higher temperatures. Technetium-99 concentrations (10 -5.5 to 10 -10.5 mol/kg) covered a much narrower range than calculated by the model.

Progress towards modeling tokamak boundary plasma turbulence and understanding its role in setting divertor heat flux widths

NASA Astrophysics Data System (ADS)

Chen, B.; Xu, X. Q.; Xia, T. Y.; Li, N. M.; Porkolab, M.; Edlund, E.; LaBombard, B.; Terry, J.; Hughes, J. W.; Ye, M. Y.; Wan, Y. X.

2018-05-01

The heat flux distributions on divertor targets in H-mode plasmas are serious concerns for future devices. We seek to simulate the tokamak boundary plasma turbulence and heat transport in the edge localized mode-suppressed regimes. The improved BOUT++ model shows that not only Ip but also the radial electric field Er plays an important role on the turbulence behavior and sets the heat flux width. Instead of calculating Er from the pressure gradient term (diamagnetic Er), it is calculated from the plasma transport equations with the sheath potential in the scrape-off layer and the plasma density and temperature profiles inside the separatrix from the experiment. The simulation results with the new Er model have better agreement with the experiment than using the diamagnetic Er model: (1) The electromagnetic turbulence in enhanced Dα H-mode shows the characteristics of quasi-coherent modes (QCMs) and broadband turbulence. The mode spectra are in agreement with the phase contrast imaging data and almost has no change in comparison to the cases which use the diamagnetic Er model; (2) the self-consistent boundary Er is needed for the turbulence simulations to get the consistent heat flux width with the experiment; (3) the frequencies of the QCMs are proportional to Er, while the divertor heat flux widths are inversely proportional to Er; and (4) the BOUT++ turbulence simulations yield a similar heat flux width to the experimental Eich scaling law and the prediction from the Goldston heuristic drift model.

A Simple ab initio Model for the Hydrated Electron that Matches Experiment

PubMed Central

Kumar, Anil; Walker, Jonathan A.; Bartels, David M.; Sevilla, Michael D.

2015-01-01

Since its discovery over 50 years ago, the “structure” and properties of the hydrated electron has been a subject for wonderment and also fierce debate. In the present work we seriously explore a minimal model for the aqueous electron, consisting of a small water anion cluster embedded in a polarized continuum, using several levels of ab initio calculation and basis set. The minimum energy zero “Kelvin” structure found for any 4-water (or larger) anion cluster, at any post-Hartree-Fock theory level, is very similar to a recently reported embedded-DFT-in-classical-water-MD simulation (UMJ: Uhlig, Marsalek, and Jungwirth, Journal of Physical Chemistry Letters 2012, 3, 3071-5), with four OH bonds oriented toward the maximum charge density in a small central “void”. The minimum calculation with just four water molecules does a remarkably good job of reproducing the resonance Raman properties, the radius of gyration derived from the optical spectrum, the vertical detachment energy, and the hydration free energy. For the first time we also successfully calculate the EPR g-factor and (low temperature ice) hyperfine couplings. The simple tetrahedral anion cluster model conforms very well to experiment, suggesting it does in fact represent the dominant structural motif of the hydrated electron. PMID:26275103

Modeling of the competition of stimulated Raman and Brillouin scatter in multiple beam experiments

NASA Astrophysics Data System (ADS)

Cohen, Bruce I.; Baldis, Hector A.; Berger, Richard L.; Estabrook, Kent G.; Williams, Edward A.; Labaune, Christine

2001-02-01

Multiple laser beam experiments with plastic target foils at the Laboratoire pour L'Utilisation des Lasers Intenses (LULI) facility [Baldis et al., Phys. Rev. Lett. 77, 2957 (1996)] demonstrated anticorrelation of stimulated Brillouin and Raman backscatter (SBS and SRS). Detailed Thomson scattering diagnostics showed that SBS always precedes SRS, that secondary electron plasma waves sometimes accompanied SRS appropriate to the Langmuir Decay Instability (LDI), and that, with multiple interaction laser beams, the SBS direct backscatter signal in the primary laser beam was reduced while the SRS backscatter signal was enhanced and occurred earlier in time. Analysis and numerical calculations are presented here that evaluate the influences on the competition of SBS and SRS, of local pump depletion in laser hot spots due to SBS, of mode coupling of SBS and LDI ion waves, and of optical mixing of secondary and primary laser beams. These influences can be significant. The calculations take into account simple models of the laser beam hot-spot intensity probability distributions and assess whether ponderomotive and thermal self-focusing are significant. Within the limits of the model, which omits several other potentially important nonlinearities, the calculations suggest the effectiveness of local pump depletion, ion wave mode coupling, and optical mixing in affecting the LULI observations.

Simulating flow around scaled model of a hypersonic vehicle in wind tunnel

NASA Astrophysics Data System (ADS)

Markova, T. V.; Aksenov, A. A.; Zhluktov, S. V.; Savitsky, D. V.; Gavrilov, A. D.; Son, E. E.; Prokhorov, A. N.

2016-11-01

A prospective hypersonic HEXAFLY aircraft is considered in the given paper. In order to obtain the aerodynamic characteristics of a new construction design of the aircraft, experiments with a scaled model have been carried out in a wind tunnel under different conditions. The runs have been performed at different angles of attack with and without hydrogen combustion in the scaled propulsion engine. However, the measured physical quantities do not provide all the information about the flowfield. Numerical simulation can complete the experimental data as well as to reduce the number of wind tunnel experiments. Besides that, reliable CFD software can be used for calculations of the aerodynamic characteristics for any possible design of the full-scale aircraft under different operation conditions. The reliability of the numerical predictions must be confirmed in verification study of the software. The given work is aimed at numerical investigation of the flowfield around and inside the scaled model of the HEXAFLY-CIAM module under wind tunnel conditions. A cold run (without combustion) was selected for this study. The calculations are performed in the FlowVision CFD software. The flow characteristics are compared against the available experimental data. The carried out verification study confirms the capability of the FlowVision CFD software to calculate the flows discussed.

Computational methods for vortex dominated compressible flows

NASA Technical Reports Server (NTRS)

Murman, Earll M.

1987-01-01

The principal objectives were to: understand the mechanisms by which Euler equation computations model leading edge vortex flows; understand the vortical and shock wave structures that may exist for different wing shapes, angles of incidence, and Mach numbers; and compare calculations with experiments in order to ascertain the limitations and advantages of Euler equation models. The initial approach utilized the cell centered finite volume Jameson scheme. The final calculation utilized a cell vertex finite volume method on an unstructured grid. Both methods used Runge-Kutta four stage schemes for integrating the equations. The principal findings are briefly summarized.

Theory of passive proton conductance in lipid bilayers.

PubMed

Nagle, J F

1987-10-01

The large permeability of lipid bilayers to protons compared to other small ions calls for a special proton transport mechanism. At the present time, only mechanisms involving transient hydrogen-bonded chains of water can account for the experimental result that the conductance is nearly independent of pH. Three models involving transient hydrogen-bonded chains are discussed, including an outline of the kinetic calculations that lead to predictions of current versus voltage drop and current versus pH differences. These calculations can be compared to experiment to determine which, if any, of these models pertains to lipid bilayers.

Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

George, S.DeBeer; Petrenko, T.; Neese, F.

2009-05-14

Iron K-edge X-ray absorption pre-edge features have been calculated using a time-dependent density functional approach. The influence of functional, solvation, and relativistic effects on the calculated energies and intensities has been examined by correlation of the calculated parameters to experimental data on a series of 10 iron model complexes, which span a range of high-spin and low-spin ferrous and ferric complexes in O{sub h} to T{sub d} geometries. Both quadrupole and dipole contributions to the spectra have been calculated. We find that good agreement between theory and experiment is obtained by using the BP86 functional with the CP(PPP) basis setmore » on the Fe and TZVP one of the remaining atoms. Inclusion of solvation yields a small improvement in the calculated energies. However, the inclusion of scalar relativistic effects did not yield any improved correlation with experiment. The use of these methods to uniquely assign individual spectral transitions and to examine experimental contributions to backbonding is discussed.« less

Effective visibility analysis method in virtual geographic environment

NASA Astrophysics Data System (ADS)

Li, Yi; Zhu, Qing; Gong, Jianhua

2008-10-01

Visibility analysis in virtual geographic environment has broad applications in many aspects in social life. But in practical use it is urged to improve the efficiency and accuracy, as well as to consider human vision restriction. The paper firstly introduces a high-efficient 3D data modeling method, which generates and organizes 3D data model using R-tree and LOD techniques. Then a new visibility algorithm which can realize real-time viewshed calculation considering the shelter of DEM and 3D building models and some restrictions of human eye to the viewshed generation. Finally an experiment is conducted to prove the visibility analysis calculation quickly and accurately which can meet the demand of digital city applications.

Large scale shell model study of the evolution of mixed-symmetry states in chains of nuclei around 132Sn

NASA Astrophysics Data System (ADS)

Lo Iudice, N.; Bianco, D.; Andreozzi, F.; Porrino, A.; Knapp, F.

2012-10-01

Large scale shell model calculations based on a new diagonalization algorithm are performed in order to investigate the mixed symmetry states in chains of nuclei in the proximity of N=82. The resulting spectra and transitions are in agreement with the experiments and consistent with the scheme provided by the interacting boson model.

Investigation of contact pressure and influence function model for soft wheel polishing.

PubMed

Rao, Zhimin; Guo, Bing; Zhao, Qingliang

2015-09-20

The tool influence function (TIF) is critical for calculating the dwell-time map to improve form accuracy. We present the TIF for the process of computer-controlled polishing with a soft polishing wheel. In this paper, the static TIF was developed based on the Preston equation. The pressure distribution was verified by the real removal spot section profiles. According to the experiment measurements, the pressure distribution simulated by Hertz contact theory was much larger than the real contact pressure. The simulated pressure distribution, which was modeled by the Winkler elastic foundation for a soft polishing wheel, matched the real contact pressure. A series of experiments was conducted to obtain the removal spot statistical properties for validating the relationship between material removal and processing time and contact pressure and relative velocity, along with calculating the fitted parameters to establish the TIF. The developed TIF predicted the removal character for the studied soft wheel polishing.

Measuring the efficiency of control rods in the RBMK critical assembly using a model of RKI-1 reactimeter

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhitarev, V. E., E-mail: vejitarev@yandex.ru; Lebedev, G. V.; Sergevnin, A. Yu.

2016-12-15

The efficiency of control rods of the RBMK critical assembly is measured in a series of experiments. The aim of measurements is to determine the characteristics of the model of an RKI-1 reactimeter. The RKI-1 reactimeter is intended for measuring the efficiency of control rods when, according to conditions of operation, the metrological certification of results of an experiment is required. Complications with the metrological certification of reactimeters arise owing to the fact that usually calculated corrections to the results of measurements are required. When the RKI-1 reactimeter is used, there is no need to introduce calculated corrections; the resultmore » of measurements is given with the indication of substantiated errors. In connection with this, the metrological certification of the results of measurements using the RKI-1 reactimeter is simplified.« less

Finite strain calculations of continental deformation. I - Method and general results for convergent zones. II - Comparison with the India-Asia collision zone

NASA Technical Reports Server (NTRS)

Houseman, G.; England, P.

1986-01-01

The present investigation has the objective to perform numerical experiments on a rheologically simple continuum model for the continental lithosphere. It is attempted to obtain a better understanding of the dynamics of continental deformation. Calculations are presented of crustal thickness distributions, stress, strain, strain rate fields, latitudinal displacements, and finite rotations, taking into account as basis a model for continental collision which treats the litoshphere as a thin viscous layer subject to indenting boundary conditions. The results of this paper support the conclusions of England and McKenzie (1982) regarding the role of gravity in governing the deformation of a thin viscous layer subject to indenting boundary conditions. The results of the experiments are compared with observations of topography, stress and strain rate fields, and palaeomagnetic latitudinal displacements in Asia.

Validating density-functional theory simulations at high energy-density conditions with liquid krypton shock experiments to 850 GPa on Sandia's Z machine

DOE PAGES

Mattsson, Thomas R.; Root, Seth; Mattsson, Ann E.; ...

2014-11-11

We use Sandia's Z machine and magnetically accelerated flyer plates to shock compress liquid krypton to 850 GPa and compare with results from density-functional theory (DFT) based simulations using the AM05 functional. We also employ quantum Monte Carlo calculations to motivate the choice of AM05. We conclude that the DFT results are sensitive to the quality of the pseudopotential in terms of scattering properties at high energy/temperature. A new Kr projector augmented wave potential was constructed with improved scattering properties which resulted in excellent agreement with the experimental results to 850 GPa and temperatures above 10 eV (110 kK). Inmore » conclusion, we present comparisons of our data from the Z experiments and DFT calculations to current equation of state models of krypton to determine the best model for high energy-density applications.« less

Topological phases in the Haldane model with spin–spin on-site interactions

NASA Astrophysics Data System (ADS)

Rubio-García, A.; García-Ripoll, J. J.

2018-04-01

Ultracold atom experiments allow the study of topological insulators, such as the non-interacting Haldane model. In this work we study a generalization of the Haldane model with spin–spin on-site interactions that can be implemented on such experiments. We focus on measuring the winding number, a topological invariant, of the ground state, which we compute using a mean-field calculation that effectively captures long-range correlations and a matrix product state computation in a lattice with 64 sites. Our main result is that we show how the topological phases present in the non-interacting model survive until the interactions are comparable to the kinetic energy. We also demonstrate the accuracy of our mean-field approach in efficiently capturing long-range correlations. Based on state-of-the-art ultracold atom experiments, we propose an implementation of our model that can give information about the topological phases.

The prediction of sea-surface temperature variations by means of an advective mixed-layer ocean model

NASA Technical Reports Server (NTRS)

Atlas, R. M.

1976-01-01

An advective mixed layer ocean model was developed by eliminating the assumption of horizontal homogeneity in an already existing mixed layer model, and then superimposing a mean and anomalous wind driven current field. This model is based on the principle of conservation of heat and mechanical energy and utilizes a box grid for the advective part of the calculation. Three phases of experiments were conducted: evaluation of the model's ability to account for climatological sea surface temperature (SST) variations in the cooling and heating seasons, sensitivity tests in which the effect of hypothetical anomalous winds was evaluated, and a thirty-day synoptic calculation using the model. For the case studied, the accuracy of the predictions was improved by the inclusion of advection, although nonadvective effects appear to have dominated.

Glass Formation, Phase Equilibria, and Thermodynamic Assessment of the Al-Ce-Co System Assisted by First-Principles Energy Calculations

NASA Astrophysics Data System (ADS)

Gao, Michael C.; Ünlü, Necip; Mihalkovic, Marek; Widom, Michael; Shiflet, G. J.

2007-10-01

This study investigates glass formation, phase equilibria, and thermodynamic descriptions of the Al-rich Al-Ce-Co ternary system using a novel approach that combines critical experiments, CALPHAD modeling, and first-principles (FP) calculations. The glass formation range (GFR) and a partial 500 °C isotherm are determined using a range of experimental techniques including melt spinning, transmission electron microscopy (TEM), electron probe microanalysis (EPMA), X-ray diffraction, and differential thermal analysis (DTA). Three stable ternary phases are confirmed, namely, Al8CeCo2, Al4CeCo, and AlCeCo, while a metastable phase, Al5CeCo2, was discovered. The equilibrium and metastable phases identified by the present and earlier reported experiments, together with many hypothetical ternary compounds, are further studied by FP calculations. Based on new experimental data and FP calculations, the thermodynamics of the Al-rich Al-Co-Ce system is optimized using the CALPHAD method. Application to glass formation is discussed in light of present studies.

Mutual information and the fidelity of response of gene regulatory models

NASA Astrophysics Data System (ADS)

Tabbaa, Omar P.; Jayaprakash, C.

2014-08-01

We investigate cellular response to extracellular signals by using information theory techniques motivated by recent experiments. We present results for the steady state of the following gene regulatory models found in both prokaryotic and eukaryotic cells: a linear transcription-translation model and a positive or negative auto-regulatory model. We calculate both the information capacity and the mutual information exactly for simple models and approximately for the full model. We find that (1) small changes in mutual information can lead to potentially important changes in cellular response and (2) there are diminishing returns in the fidelity of response as the mutual information increases. We calculate the information capacity using Gillespie simulations of a model for the TNF-α-NF-κ B network and find good agreement with the measured value for an experimental realization of this network. Our results provide a quantitative understanding of the differences in cellular response when comparing experimentally measured mutual information values of different gene regulatory models. Our calculations demonstrate that Gillespie simulations can be used to compute the mutual information of more complex gene regulatory models, providing a potentially useful tool in synthetic biology.

Charge separation at disordered semiconductor heterojunctions from random walk numerical simulations.

PubMed

Mandujano-Ramírez, Humberto J; González-Vázquez, José P; Oskam, Gerko; Dittrich, Thomas; Garcia-Belmonte, Germa; Mora-Seró, Iván; Bisquert, Juan; Anta, Juan A

2014-03-07

Many recent advances in novel solar cell technologies are based on charge separation in disordered semiconductor heterojunctions. In this work we use the Random Walk Numerical Simulation (RWNS) method to model the dynamics of electrons and holes in two disordered semiconductors in contact. Miller-Abrahams hopping rates and a tunnelling distance-dependent electron-hole annihilation mechanism are used to model transport and recombination, respectively. To test the validity of the model, three numerical "experiments" have been devised: (1) in the absence of constant illumination, charge separation has been quantified by computing surface photovoltage (SPV) transients. (2) By applying a continuous generation of electron-hole pairs, the model can be used to simulate a solar cell under steady-state conditions. This has been exploited to calculate open-circuit voltages and recombination currents for an archetypical bulk heterojunction solar cell (BHJ). (3) The calculations have been extended to nanostructured solar cells with inorganic sensitizers to study, specifically, non-ideality in the recombination rate. The RWNS model in combination with exponential disorder and an activated tunnelling mechanism for transport and recombination is shown to reproduce correctly charge separation parameters in these three "experiments". This provides a theoretical basis to study relevant features of novel solar cell technologies.

Status of Turbulence Modeling for Hypersonic Propulsion Flowpaths

NASA Technical Reports Server (NTRS)

Georgiadis, Nicholas J.; Yoder, Dennis A.; Vyas, Manan A.; Engblom, William A.

2012-01-01

This report provides an assessment of current turbulent flow calculation methods for hypersonic propulsion flowpaths, particularly the scramjet engine. Emphasis is placed on Reynolds-averaged Navier-Stokes (RANS) methods, but some discussion of newer meth- ods such as Large Eddy Simulation (LES) is also provided. The report is organized by considering technical issues throughout the scramjet-powered vehicle flowpath including laminar-to-turbulent boundary layer transition, shock wave / turbulent boundary layer interactions, scalar transport modeling (specifically the significance of turbulent Prandtl and Schmidt numbers) and compressible mixing. Unit problems are primarily used to conduct the assessment. In the combustor, results from calculations of a direct connect supersonic combustion experiment are also used to address the effects of turbulence model selection and in particular settings for the turbulent Prandtl and Schmidt numbers. It is concluded that RANS turbulence modeling shortfalls are still a major limitation to the accuracy of hypersonic propulsion simulations, whether considering individual components or an overall system. Newer methods such as LES-based techniques may be promising, but are not yet at a maturity to be used routinely by the hypersonic propulsion community. The need for fundamental experiments to provide data for turbulence model development and validation is discussed.

Multi-scale modelling to evaluate building energy consumption at the neighbourhood scale.

PubMed

Mauree, Dasaraden; Coccolo, Silvia; Kaempf, Jérôme; Scartezzini, Jean-Louis

2017-01-01

A new methodology is proposed to couple a meteorological model with a building energy use model. The aim of such a coupling is to improve the boundary conditions of both models with no significant increase in computational time. In the present case, the Canopy Interface Model (CIM) is coupled with CitySim. CitySim provides the geometrical characteristics to CIM, which then calculates a high resolution profile of the meteorological variables. These are in turn used by CitySim to calculate the energy flows in an urban district. We have conducted a series of experiments on the EPFL campus in Lausanne, Switzerland, to show the effectiveness of the coupling strategy. First, measured data from the campus for the year 2015 are used to force CIM and to evaluate its aptitude to reproduce high resolution vertical profiles. Second, we compare the use of local climatic data and data from a meteorological station located outside the urban area, in an evaluation of energy use. In both experiments, we demonstrate the importance of using in building energy software, meteorological variables that account for the urban microclimate. Furthermore, we also show that some building and urban forms are more sensitive to the local environment.

Multi-scale modelling to evaluate building energy consumption at the neighbourhood scale

PubMed Central

Coccolo, Silvia; Kaempf, Jérôme; Scartezzini, Jean-Louis

2017-01-01

A new methodology is proposed to couple a meteorological model with a building energy use model. The aim of such a coupling is to improve the boundary conditions of both models with no significant increase in computational time. In the present case, the Canopy Interface Model (CIM) is coupled with CitySim. CitySim provides the geometrical characteristics to CIM, which then calculates a high resolution profile of the meteorological variables. These are in turn used by CitySim to calculate the energy flows in an urban district. We have conducted a series of experiments on the EPFL campus in Lausanne, Switzerland, to show the effectiveness of the coupling strategy. First, measured data from the campus for the year 2015 are used to force CIM and to evaluate its aptitude to reproduce high resolution vertical profiles. Second, we compare the use of local climatic data and data from a meteorological station located outside the urban area, in an evaluation of energy use. In both experiments, we demonstrate the importance of using in building energy software, meteorological variables that account for the urban microclimate. Furthermore, we also show that some building and urban forms are more sensitive to the local environment. PMID:28880883

Status of turbulence modeling for hypersonic propulsion flowpaths

NASA Astrophysics Data System (ADS)

Georgiadis, Nicholas J.; Yoder, Dennis A.; Vyas, Manan A.; Engblom, William A.

2014-06-01

This report provides an assessment of current turbulent flow calculation methods for hypersonic propulsion flowpaths, particularly the scramjet engine. Emphasis is placed on Reynolds-averaged Navier-Stokes (RANS) methods, but some discussion of newer methods such as large eddy simulation (LES) is also provided. The report is organized by considering technical issues throughout the scramjet-powered vehicle flowpath, including laminar-to-turbulent boundary layer transition, shock wave/turbulent boundary layer interactions, scalar transport modeling (specifically the significance of turbulent Prandtl and Schmidt numbers), and compressible mixing. Unit problems are primarily used to conduct the assessment. In the combustor, results from calculations of a direct connect supersonic combustion experiment are also used to address the effects of turbulence model selection and in particular settings for the turbulent Prandtl and Schmidt numbers. It is concluded that RANS turbulence modeling shortfalls are still a major limitation to the accuracy of hypersonic propulsion simulations, whether considering individual components or an overall system. Newer methods such as LES-based techniques may be promising, but are not yet at a maturity to be used routinely by the hypersonic propulsion community. The need for fundamental experiments to provide data for turbulence model development and validation is discussed.

Calculated criticality for sup 235 U/graphite systems using the VIM Monte Carlo code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Collins, P.J.; Grasseschi, G.L.; Olsen, D.N.

1992-01-01

Calculations for highly enriched uranium and graphite systems gained renewed interest recently for the new production modular high-temperature gas-cooled reactor (MHTGR). Experiments to validate the physics calculations for these systems are being prepared for the Transient Reactor Test Facility (TREAT) reactor at Argonne National Laboratory (ANL-West) and in the Compact Nuclear Power Source facility at Los Alamos National Laboratory. The continuous-energy Monte Carlo code VIM, or equivalently the MCNP code, can utilize fully detailed models of the MHTGR and serve as benchmarks for the approximate multigroup methods necessary in full reactor calculations. Validation of these codes and their associated nuclearmore » data did not exist for highly enriched {sup 235}U/graphite systems. Experimental data, used in development of more approximate methods, dates back to the 1960s. The authors have selected two independent sets of experiments for calculation with the VIM code. The carbon-to-uranium (C/U) ratios encompass the range of 2,000, representative of the new production MHTGR, to the ratio of 10,000 in the fuel of TREAT. Calculations used the ENDF/B-V data.« less

Modeling of coherent ultrafast magneto-optical experiments: Light-induced molecular mean-field model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hinschberger, Y.; Hervieux, P.-A.

2015-12-28

We present calculations which aim to describe coherent ultrafast magneto-optical effects observed in time-resolved pump-probe experiments. Our approach is based on a nonlinear semi-classical Drude-Voigt model and is used to interpret experiments performed on nickel ferromagnetic thin film. Within this framework, a phenomenological light-induced coherent molecular mean-field depending on the polarizations of the pump and probe pulses is proposed whose microscopic origin is related to a spin-orbit coupling involving the electron spins of the material sample and the electric field of the laser pulses. Theoretical predictions are compared to available experimental data. The model successfully reproduces the observed experimental trendsmore » and gives meaningful insight into the understanding of magneto-optical rotation behavior in the ultrafast regime. Theoretical predictions for further experimental studies are also proposed.« less

Smoldering of porous media: numerical model and comparison of calculations with experiment

NASA Astrophysics Data System (ADS)

Lutsenko, N. A.; Levin, V. A.

2017-10-01

Numerical modelling of smoldering in porous media under natural convection is considered. Smoldering can be defined as a flameless exothermic surface reaction; it is a type of heterogeneous combustion which can propagate in porous media. Peatbogs, landfills and other natural or man-made porous objects can sustain smoldering under natural (or free) convection, when the flow rate of gas passed through the porous object is unknown a priori. In the present work a numerical model is proposed for investigating smoldering in porous media under natural convection. The model is based on the assumption of interacting interpenetrating continua using classical approaches of the theory of filtration combustion and includes equations of state, continuity, momentum conservation and energy for solid and gas phases. Computational results obtained by means of the numerical model in one-dimensional case are compared with the experimental data of the smoldering combustion in polyurethane foam under free convection in the gravity field, which were described in literature. Calculations shows that when simulating both co-current combustion (when the smoldering wave moves upward) and counter-current combustion (when the smoldering wave moves downward), the numerical model can provide a good quantitative agreement with experiment if the parameters of the model are well defined.

Uncertainty modelling and analysis of volume calculations based on a regular grid digital elevation model (DEM)

NASA Astrophysics Data System (ADS)

Li, Chang; Wang, Qing; Shi, Wenzhong; Zhao, Sisi

2018-05-01

The accuracy of earthwork calculations that compute terrain volume is critical to digital terrain analysis (DTA). The uncertainties in volume calculations (VCs) based on a DEM are primarily related to three factors: 1) model error (ME), which is caused by an adopted algorithm for a VC model, 2) discrete error (DE), which is usually caused by DEM resolution and terrain complexity, and 3) propagation error (PE), which is caused by the variables' error. Based on these factors, the uncertainty modelling and analysis of VCs based on a regular grid DEM are investigated in this paper. Especially, how to quantify the uncertainty of VCs is proposed by a confidence interval based on truncation error (TE). In the experiments, the trapezoidal double rule (TDR) and Simpson's double rule (SDR) were used to calculate volume, where the TE is the major ME, and six simulated regular grid DEMs with different terrain complexity and resolution (i.e. DE) were generated by a Gauss synthetic surface to easily obtain the theoretical true value and eliminate the interference of data errors. For PE, Monte-Carlo simulation techniques and spatial autocorrelation were used to represent DEM uncertainty. This study can enrich uncertainty modelling and analysis-related theories of geographic information science.

Experimental Design for Stochastic Models of Nonlinear Signaling Pathways Using an Interval-Wise Linear Noise Approximation and State Estimation

PubMed Central

Zimmer, Christoph

2016-01-01

Background Computational modeling is a key technique for analyzing models in systems biology. There are well established methods for the estimation of the kinetic parameters in models of ordinary differential equations (ODE). Experimental design techniques aim at devising experiments that maximize the information encoded in the data. For ODE models there are well established approaches for experimental design and even software tools. However, data from single cell experiments on signaling pathways in systems biology often shows intrinsic stochastic effects prompting the development of specialized methods. While simulation methods have been developed for decades and parameter estimation has been targeted for the last years, only very few articles focus on experimental design for stochastic models. Methods The Fisher information matrix is the central measure for experimental design as it evaluates the information an experiment provides for parameter estimation. This article suggest an approach to calculate a Fisher information matrix for models containing intrinsic stochasticity and high nonlinearity. The approach makes use of a recently suggested multiple shooting for stochastic systems (MSS) objective function. The Fisher information matrix is calculated by evaluating pseudo data with the MSS technique. Results The performance of the approach is evaluated with simulation studies on an Immigration-Death, a Lotka-Volterra, and a Calcium oscillation model. The Calcium oscillation model is a particularly appropriate case study as it contains the challenges inherent to signaling pathways: high nonlinearity, intrinsic stochasticity, a qualitatively different behavior from an ODE solution, and partial observability. The computational speed of the MSS approach for the Fisher information matrix allows for an application in realistic size models. PMID:27583802

New equation of state models for hydrodynamic applications

NASA Astrophysics Data System (ADS)

Young, David A.; Barbee, Troy W.; Rogers, Forrest J.

1998-07-01

Two new theoretical methods for computing the equation of state of hot, dense matter are discussed. The ab initio phonon theory gives a first-principles calculation of lattice frequencies, which can be used to compare theory and experiment for isothermal and shock compression of solids. The ACTEX dense plasma theory has been improved to allow it to be compared directly with ultrahigh pressure shock data on low-Z materials. The comparisons with experiment are good, suggesting that these models will be useful in generating global EOS tables for hydrodynamic simulations.

SPIR: The potential spreaders involved SIR model for information diffusion in social networks

NASA Astrophysics Data System (ADS)

Rui, Xiaobin; Meng, Fanrong; Wang, Zhixiao; Yuan, Guan; Du, Changjiang

2018-09-01

The Susceptible-Infective-Removed (SIR) model is one of the most widely used models for the information diffusion research in social networks. Many researchers have devoted themselves to improving the classic SIR model in different aspects. However, on the one hand, the equations of these improved models are regarded as continuous functions, while the corresponding simulation experiments use discrete time, leading to the mismatch between numerical solutions got from mathematical method and experimental results obtained by simulating the spreading behaviour of each node. On the other hand, if the equations of these improved models are solved discretely, susceptible nodes will be calculated repeatedly, resulting in a big deviation from the actual value. In order to solve the above problem, this paper proposes a Susceptible-Potential-Infective-Removed (SPIR) model that analyses the diffusion process based on the discrete time according to simulation. Besides, this model also introduces a potential spreader set which solve the problem of repeated calculation effectively. To test the SPIR model, various experiments have been carried out from different angles on both artificial networks and real world networks. The Pearson correlation coefficient between numerical solutions of our SPIR equations and corresponding simulation results is mostly bigger than 0.95, which reveals that the proposed SPIR model is able to depict the information diffusion process with high accuracy.

Evaluation of HIFU-induced lesion region using temperature threshold and equivalent thermal dose methods

NASA Astrophysics Data System (ADS)

Chang, Shihui; Xue, Fanfan; Zhou, Wenzheng; Zhang, Ji; Jian, Xiqi

2017-03-01

Usually, numerical simulation is used to predict the acoustic filed and temperature distribution of high intensity focused ultrasound (HIFU). In this paper, the simulated lesion volumes obtained by temperature threshold (TRT) 60 °C and equivalent thermal dose (ETD) 240 min were compared with the experimental results which were obtained by animal tissue experiment in vitro. In the simulation, the calculated model was established according to the vitro tissue experiment, and the Finite Difference Time Domain (FDTD) method was used to calculate the acoustic field and temperature distribution in bovine liver by the Westervelt formula and Pennes bio-heat transfer equation, and the non-linear characteristics of the ultrasound was considered. In the experiment, the fresh bovine liver was exposed for 8s, 10s, 12s under different power conditions (150W, 170W, 190W, 210W), and the exposure was repeated 6 times under the same dose. After the exposures, the liver was sliced and photographed every 0.2mm, and the area of the lesion region in every photo was calculated. Then, every value of the areas was multiplied by 0.2mm, and summed to get the approximation volume of the lesion region. The comparison result shows that the lesion volume of the region calculated by TRT 60 °C in simulation was much closer to the lesion volume obtained in experiment, and the volume of the region above 60 °C was larger than the experimental results, but the volume deviation was not exceed 10%. The volume of the lesion region calculated by ETD 240 min was larger than that calculated by TRT 60 °C in simulation, and the volume deviations were ranged from 4.9% to 23.7%.

Agglomeration of Non-metallic Inclusions at Steel/Ar Interface: In- Situ Observation Experiments and Model Validation

NASA Astrophysics Data System (ADS)

Mu, Wangzhong; Dogan, Neslihan; Coley, Kenneth S.

2017-10-01

Better understanding of agglomeration behavior of nonmetallic inclusions in the steelmaking process is important to control the cleanliness of the steel. In this work, a revision on the Paunov simplified model has been made according to the original Kralchevsky-Paunov model. Thus, this model has been applied to quantitatively calculate the attractive capillary force on inclusions agglomerating at the liquid steel/gas interface. Moreover, the agglomeration behavior of Al2O3 inclusions at a low carbon steel/Ar interface has been observed in situ by high-temperature confocal laser scanning microscopy (CLSM). The velocity and acceleration of inclusions and attractive forces between Al2O3 inclusions of various sizes were calculated based on the CLSM video. The results calculated using the revised model offered a reasonable fit with the present experimental data for different inclusion sizes. Moreover, a quantitative comparison was made between calculations using the equivalent radius of a circle and those using the effective radius. It was found that the calculated capillary force using equivalent radius offered a better fit with the present experimental data because of the inclusion characteristics. Comparing these results with other studies in the literature allowed the authors to conclude that when applied in capillary force calculations, the equivalent radius is more suitable for inclusions with large size and irregular shape, and the effective radius is more appropriate for inclusions with small size or a large shape factor. Using this model, the effect of inclusion size on attractive capillary force has been investigated, demonstrating that larger inclusions are more strongly attracted.

Model for intensity calculation in electron guns

NASA Astrophysics Data System (ADS)

Doyen, O.; De Conto, J. M.; Garnier, J. P.; Lefort, M.; Richard, N.

2007-04-01

The calculation of the current in an electron gun structure is one of the main investigations involved in the electron gun physics understanding. In particular, various simulation codes exist but often present some important discrepancies with experiments. Moreover, those differences cannot be reduced because of the lack of physical information in these codes. We present a simple physical three-dimensional model, valid for all kinds of gun geometries. This model presents a better precision than all the other simulation codes and models encountered and allows the real understanding of the electron gun physics. It is based only on the calculation of the Laplace electric field at the cathode, the use of the classical Child-Langmuir's current density, and a geometrical correction to this law. Finally, the intensity versus voltage characteristic curve can be precisely described with only a few physical parameters. Indeed, we have showed that only the shape of the electric field at the cathode without beam, and a distance of an equivalent infinite planar diode gap, govern mainly the electron gun current generation.

A two-fluid approximation for calculating the cosmic microwave background anisotropies

NASA Technical Reports Server (NTRS)

Seljak, Uros

1994-01-01

We present a simplified treatment for calculating the cosmic microwave background anisotropy power spectrum in adiabatic models. It consists of solving for the evolution of a two-fluid model until the epoch of recombination and then integrating over the sources to obtain the cosmic microwave background (CMB) anisotropy power spectrum. The approximation is useful both for a physical understanding of CMB anisotropies as well as for a quantitative analysis of cosmological models. Comparison with exact calculations shows that the accuracy is typically 10%-20% over a large range of angles and cosmological models, including those with curvature and cosmological constant. Using this approximation we investigate the dependence of the CMB anisotropy on the cosmological parameters. We identify six dimensionless parameters that uniquely determine the anisotropy power spectrum within our approximation. CMB experiments on different angular scales could in principle provide information on all these parameters. In particular, mapping of the Doppler peaks would allow an independent determination of baryon mass density, matter mass density, and the Hubble constant.

Research in Lattice Gauge Theory and in the Phenomenology of Neutrinos and Dark Matter

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meurice, Yannick L; Reno, Mary Hall

Research in theoretical elementary particle physics was performed by the PI Yannick Meurice and co-PI Mary Hall Reno. New techniques designed for precision calculations of strong interaction physics were developed using the tensor renormalization group method. Large-scale Monte Carlo simulations with dynamical quarks were performed for candidate models for Higgs compositeness. Ab-initio lattice gauge theory calculations of semileptonic decays of B-mesons observed in collider experiments and relevant to test the validity of the standard model were performed with the Fermilab/MILC collaboration. The phenomenology of strong interaction physics was applied to new predictions for physics processes in accelerator physics experiments andmore » to cosmic ray production and interactions. A research focus has been on heavy quark production and their decays to neutrinos. The heavy quark contributions to atmospheric neutrino and muon fluxes have been evaluated, as have the neutrino fluxes from accelerator beams incident on heavy targets. Results are applicable to current and future particle physics experiments and to astrophysical neutrino detectors such as the IceCube Neutrino Observatory.« less

Paleotemperature reconstruction from mammalian phosphate δ18O records - an alternative view on data processing

NASA Astrophysics Data System (ADS)

Skrzypek, Grzegorz; Sadler, Rohan; Wiśniewski, Andrzej

2017-04-01

The stable oxygen isotope composition of phosphates (δ18O) extracted from mammalian bone and teeth material is commonly used as a proxy for paleotemperature. Historically, several different analytical and statistical procedures for determining air paleotemperatures from the measured δ18O of phosphates have been applied. This inconsistency in both stable isotope data processing and the application of statistical procedures has led to large and unwanted differences between calculated results. This study presents the uncertainty associated with two of the most commonly used regression methods: least squares inverted fit and transposed fit. We assessed the performance of these methods by designing and applying calculation experiments to multiple real-life data sets, calculating in reverse temperatures, and comparing them with true recorded values. Our calculations clearly show that the mean absolute errors are always substantially higher for the inverted fit (a causal model), with the transposed fit (a predictive model) returning mean values closer to the measured values (Skrzypek et al. 2015). The predictive models always performed better than causal models, with 12-65% lower mean absolute errors. Moreover, the least-squares regression (LSM) model is more appropriate than Reduced Major Axis (RMA) regression for calculating the environmental water stable oxygen isotope composition from phosphate signatures, as well as for calculating air temperature from the δ18O value of environmental water. The transposed fit introduces a lower overall error than the inverted fit for both the δ18O of environmental water and Tair calculations; therefore, the predictive models are more statistically efficient than the causal models in this instance. The direct comparison of paleotemperature results from different laboratories and studies may only be achieved if a single method of calculation is applied. Reference Skrzypek G., Sadler R., Wiśniewski A., 2016. Reassessment of recommendations for processing mammal phosphate δ18O data for paleotemperature reconstruction. Palaeogeography, Palaeoclimatology, Palaeoecology 446, 162-167.

Collection Efficiency and Ice Accretion Characteristics of Two Full Scale and One 1/4 Scale Business Jet Horizontal Tails

NASA Technical Reports Server (NTRS)

Bidwell, Colin S.; Papadakis, Michael

2005-01-01

Collection efficiency and ice accretion calculations have been made for a series of business jet horizontal tail configurations using a three-dimensional panel code, an adaptive grid code, and the NASA Glenn LEWICE3D grid based ice accretion code. The horizontal tail models included two full scale wing tips and a 25 percent scale model. Flow solutions for the horizontal tails were generated using the PMARC panel code. Grids used in the ice accretion calculations were generated using the adaptive grid code ICEGRID. The LEWICE3D grid based ice accretion program was used to calculate impingement efficiency and ice shapes. Ice shapes typifying rime and mixed icing conditions were generated for a 30 minute hold condition. All calculations were performed on an SGI Octane computer. The results have been compared to experimental flow and impingement data. In general, the calculated flow and collection efficiencies compared well with experiment, and the ice shapes appeared representative of the rime and mixed icing conditions for which they were calculated.

Mathematical modeling of swirled flows in industrial applications

NASA Astrophysics Data System (ADS)

Dekterev, A. A.; Gavrilov, A. A.; Sentyabov, A. V.

2018-03-01

Swirled flows are widely used in technological devices. Swirling flows are characterized by a wide range of flow regimes. 3D mathematical modeling of flows is widely used in research and design. For correct mathematical modeling of such a flow, it is necessary to use turbulence models, which take into account important features of the flow. Based on the experience of computational modeling of a wide class of problems with swirling flows, recommendations on the use of turbulence models for calculating the applied problems are proposed.

Quantum Monte Carlo Calculations Applied to Magnetic Molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Engelhardt, Larry

2006-01-01

We have calculated the equilibrium thermodynamic properties of Heisenberg spin systems using a quantum Monte Carlo (QMC) method. We have used some of these systems as models to describe recently synthesized magnetic molecules, and-upon comparing the results of these calculations with experimental data-have obtained accurate estimates for the basic parameters of these models. We have also performed calculations for other systems that are of more general interest, being relevant both for existing experimental data and for future experiments. Utilizing the concept of importance sampling, these calculations can be carried out in an arbitrarily large quantum Hilbert space, while still avoidingmore » any approximations that would introduce systematic errors. The only errors are statistical in nature, and as such, their magnitudes are accurately estimated during the course of a simulation. Frustrated spin systems present a major challenge to the QMC method, nevertheless, in many instances progress can be made. In this chapter, the field of magnetic molecules is introduced, paying particular attention to the characteristics that distinguish magnetic molecules from other systems that are studied in condensed matter physics. We briefly outline the typical path by which we learn about magnetic molecules, which requires a close relationship between experiments and theoretical calculations. The typical experiments are introduced here, while the theoretical methods are discussed in the next chapter. Each of these theoretical methods has a considerable limitation, also described in Chapter 2, which together serve to motivate the present work. As is shown throughout the later chapters, the present QMC method is often able to provide useful information where other methods fail. In Chapter 3, the use of Monte Carlo methods in statistical physics is reviewed, building up the fundamental ideas that are necessary in order to understand the method that has been used in this work. With these ideas in hand, we then provide a detailed explanation of the current QMC method in Chapter 4. The remainder of the thesis is devoted to presenting specific results: Chapters 5 and 6 contain articles in which this method has been used to answer general questions that are relevant to broad classes of systems. Then, in Chapter 7, we provide an analysis of four different species of magnetic molecules that have recently been synthesized and studied. In all cases, comparisons between QMC calculations and experimental data allow us to distinguish a viable microscopic model and make predictions for future experiments. In Chapter 8, the infamous ''negative sign problem'' is described in detail, and we clearly indicate the limitations on QMC that are imposed by this obstacle. Finally, Chapter 9 contains a summary of the present work and the expected directions for future research.« less

Cross Section Calculations and Comparison to Experiment

NASA Technical Reports Server (NTRS)

Townsend, L. W.; Ford, W. P.; Dewet, W. C.; Werneth, C. M.

2016-01-01

Understanding fragmentation of galactic cosmic ray nuclei in collisions within spacecraft structures and human tissues is an important element in assessing biological risk to crew members from this radiation source. Over the past four decades, various models have been developed to describe these important processes. Some models invoke semi-classical concepts based upon geometric descriptions of collisions between spherical nuclei.

Interaction of Simple Ions with Water: Theoretical Models for the Study of Ion Hydration

ERIC Educational Resources Information Center

Gancheff, Jorge S.; Kremer, Carlos; Ventura, Oscar N.

2009-01-01

A computational experiment aimed to create and systematically analyze models of simple cation hydrates is presented. The changes in the structure (bond distances and angles) and the electronic density distribution of the solvent and the thermodynamic parameters of the hydration process are calculated and compared with the experimental data. The…

Blood glucose level reconstruction as a function of transcapillary glucose transport.

PubMed

Koutny, Tomas

2014-10-01

A diabetic patient occasionally undergoes a detailed monitoring of their glucose levels. Over the course of a few days, a monitoring system provides a detailed track of their interstitial fluid glucose levels measured in their subcutaneous tissue. A discrepancy in the blood and interstitial fluid glucose levels is unimportant because the blood glucose levels are not measured continuously. Approximately five blood glucose level samples are taken per day, and the interstitial fluid glucose level is usually measured every 5min. An increased frequency of blood glucose level sampling would cause discomfort for the patient; thus, there is a need for methods to estimate blood glucose levels from the glucose levels measured in subcutaneous tissue. The Steil-Rebrin model is widely used to describe the relationship between blood and interstitial fluid glucose dynamics. However, we measured glucose level patterns for which the Steil-Rebrin model does not hold. Therefore, we based our research on a different model that relates present blood and interstitial fluid glucose levels to future interstitial fluid glucose levels. Using this model, we derived an improved model for calculating blood glucose levels. In the experiments conducted, this model outperformed the Steil-Rebrin model while introducing no additional requirements for glucose sample collection. In subcutaneous tissue, 26.71% of the calculated blood glucose levels had absolute values of relative differences from smoothed measured blood glucose levels less than or equal to 5% using the Steil-Rebrin model. However, the same difference interval was encountered in 63.01% of the calculated blood glucose levels using the proposed model. In addition, 79.45% of the levels calculated with the Steil-Rebrin model compared with 95.21% of the levels calculated with the proposed model had 20% difference intervals. Copyright © 2014 Elsevier Ltd. All rights reserved.

NIMROD simulations of HIT-SI plasmas

NASA Astrophysics Data System (ADS)

Akcay, Cihan; Jarboe, Thomas; Nelson, Brian; Kim, Charlson

2011-10-01

HIT-SI (Steady Inductive Helicity Injected Torus) is a current drive experiment that uses two semi-toroidal helicity injectors driven at 5-15 kHz to generate steady inductive helicity injection (SIHI). All the plasma-facing walls of the experiment are coated with an insulating material to guarantee an inductive discharge. NIMROD is a 3-D extended MHD code that can only model toroidally-uniform geometries. The helicity injectors of the experiment are simulated as flux and voltage boundary conditions with odd toroidal symmetry. A highly resistive, thin edge-layer approximates the insulating walls. The simulations are initial-value calculations that use a zero β resistive MHD (rMHD) model with uniform density. The Prandtl number (Pr = 10), and Lundquist number (S = 5 - 50) closely match the experimental values. rMHD calculations at S ~ 10 show no growth of an n = 0 mode and only a few kA of toroidal current whereas HIT-SI has demonstrated toroidal currents greater than 50 kA with a current amplification of 3. At higher S (>= 20) the simulations exhibit significant n = 0 magnetic energy growth and a current amplification exceeding unity: Itor/Iinj >= 1 . While HIT-SI has shown evidence for separatrix formation, rMHD calculations indicate an entirely stochastic magnetic structure during sustainment. Results will also presented for Hall MHD, anticipated to play a crucial role in the physics of SIHI.

Post-Test Analysis of 11% Break at PSB-VVER Experimental Facility using Cathare 2 Code

NASA Astrophysics Data System (ADS)

Sabotinov, Luben; Chevrier, Patrick

The best estimate French thermal-hydraulic computer code CATHARE 2 Version 2.5_1 was used for post-test analysis of the experiment “11% upper plenum break”, conducted at the large-scale test facility PSB-VVER in Russia. The PSB rig is 1:300 scaled model of VVER-1000 NPP. A computer model has been developed for CATHARE 2 V2.5_1, taking into account all important components of the PSB facility: reactor model (lower plenum, core, bypass, upper plenum, downcomer), 4 separated loops, pressurizer, horizontal multitube steam generators, break section. The secondary side is represented by recirculation model. A large number of sensitivity calculations has been performed regarding break modeling, reactor pressure vessel modeling, counter current flow modeling, hydraulic losses, heat losses. The comparison between calculated and experimental results shows good prediction of the basic thermal-hydraulic phenomena and parameters such as pressures, temperatures, void fractions, loop seal clearance, etc. The experimental and calculation results are very sensitive regarding the fuel cladding temperature, which show a periodical nature. With the applied CATHARE 1D modeling, the global thermal-hydraulic parameters and the core heat up have been reasonably predicted.

Model for economic evaluation of high energy gas fracturing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Engi, D.

1984-05-01

The HEGF/NPV model has been developed and adapted for interactive microcomputer calculations of the economic consequences of reservoir stimulation by high energy gas fracturing (HEGF) in naturally fractured formations. This model makes use of three individual models: a model of the stimulated reservoir, a model of the gas flow in this reservoir, and a model of the discounted expected net cash flow (net present value, or NPV) associated with the enhanced gas production. Nominal values of the input parameters, based on observed data and reasonable estimates, are used to calculate the initial expected increase in the average daily rate ofmore » production resulting from the Meigs County HEGF stimulation experiment. Agreement with the observed initial increase in rate is good. On the basis of this calculation, production from the Meigs County Well is not expected to be profitable, but the HEGF/NPV model probably provides conservative results. Furthermore, analyses of the sensitivity of the expected NPV to variations in the values of certain reservoir parameters suggest that the use of HEGF stimulation in somewhat more favorable formations is potentially profitable. 6 references, 4 figures, 3 tables.« less

An Approach for Validating Actinide and Fission Product Burnup Credit Criticality Safety Analyses: Criticality (k eff) Predictions

DOE PAGES

Scaglione, John M.; Mueller, Don E.; Wagner, John C.

2014-12-01

One of the most important remaining challenges associated with expanded implementation of burnup credit in the United States is the validation of depletion and criticality calculations used in the safety evaluation—in particular, the availability and use of applicable measured data to support validation, especially for fission products (FPs). Applicants and regulatory reviewers have been constrained by both a scarcity of data and a lack of clear technical basis or approach for use of the data. In this study, this paper describes a validation approach for commercial spent nuclear fuel (SNF) criticality safety (k eff) evaluations based on best-available data andmore » methods and applies the approach for representative SNF storage and transport configurations/conditions to demonstrate its usage and applicability, as well as to provide reference bias results. The criticality validation approach utilizes not only available laboratory critical experiment (LCE) data from the International Handbook of Evaluated Criticality Safety Benchmark Experiments and the French Haut Taux de Combustion program to support validation of the principal actinides but also calculated sensitivities, nuclear data uncertainties, and limited available FP LCE data to predict and verify individual biases for relevant minor actinides and FPs. The results demonstrate that (a) sufficient critical experiment data exist to adequately validate k eff calculations via conventional validation approaches for the primary actinides, (b) sensitivity-based critical experiment selection is more appropriate for generating accurate application model bias and uncertainty, and (c) calculated sensitivities and nuclear data uncertainties can be used for generating conservative estimates of bias for minor actinides and FPs. Results based on the SCALE 6.1 and the ENDF/B-VII.0 cross-section libraries indicate that a conservative estimate of the bias for the minor actinides and FPs is 1.5% of their worth within the application model. Finally, this paper provides a detailed description of the approach and its technical bases, describes the application of the approach for representative pressurized water reactor and boiling water reactor safety analysis models, and provides reference bias results based on the prerelease SCALE 6.1 code package and ENDF/B-VII nuclear cross-section data.« less

Antiparticle cloud temperatures for antihydrogen experiments

NASA Astrophysics Data System (ADS)

Bianconi, A.; Charlton, M.; Lodi Rizzini, E.; Mascagna, V.; Venturelli, L.

2017-07-01

A simple rate-equation description of the heating and cooling of antiparticle clouds under conditions typical of those found in antihydrogen formation experiments is developed and analyzed. We include single-particle collisional, radiative, and cloud expansion effects and, from the modeling calculations, identify typical cooling phenomena and trends and relate these to the underlying physics. Some general rules of thumb of use to experimenters are derived.

Modeling of Near-Field Blast Performance

DTIC Science & Technology

2013-11-01

The freeze-out temperature is chosen by comparison of calorimetry experiments (2, 3) and thermoequilibrium calculations using CHEETAH (4). The near...P.; Vitello, P. CHEETAH Users Manual; Lawrence Livermore National Laboratory: Livermore, CA, 2012. 5. Walter, P. Introduction to Air Blast

A Chemical Containment Model for the General Purpose Work Station

NASA Technical Reports Server (NTRS)

Flippen, Alexis A.; Schmidt, Gregory K.

1994-01-01

Contamination control is a critical safety requirement imposed on experiments flying on board the Spacelab. The General Purpose Work Station, a Spacelab support facility used for life sciences space flight experiments, is designed to remove volatile compounds from its internal airpath and thereby minimize contamination of the Spacelab. This is accomplished through the use of a large, multi-stage filter known as the Trace Contaminant Control System. Many experiments planned for the Spacelab require the use of toxic, volatile fixatives in order to preserve specimens prior to postflight analysis. The NASA-Ames Research Center SLS-2 payload, in particular, necessitated the use of several toxic, volatile compounds in order to accomplish the many inflight experiment objectives of this mission. A model was developed based on earlier theories and calculations which provides conservative predictions of the resultant concentrations of these compounds given various spill scenarios. This paper describes the development and application of this model.

Dilution jets in accelerated cross flows. Ph.D. Thesis Final Report

NASA Technical Reports Server (NTRS)

Lipshitz, A.; Greber, I.

1984-01-01

Results of flow visualization experiments and measurements of the temperature field produced by a single jet and a row of dilution jets issued into a reverse flow combustor are presented. The flow in such combustors is typified by transverse and longitudinal acceleration during the passage through its bending section. The flow visualization experiments are designed to examine the separate effects of longitudinal and transverse acceleration on the jet trajectory and spreading rate. A model describing a dense single jet in a lighter accelerating cross flow is developed. The model is based on integral conservation equations, including the pressure terms appropriate to accelerating flows. It uses a modified entrainment correlation obtained from previous experiments of a jet in a cross stream. The flow visualization results are compared with the model calculations in terms of trajectories and spreading rates. Each experiment is typified by a set of three parameters: momentum ratio, density ratio and the densimetric Froude number.

Numerical Experiments Based on the Catastrophe Model of Solar Eruptions

NASA Astrophysics Data System (ADS)

Xie, X. Y.; Ziegler, U.; Mei, Z. X.; Wu, N.; Lin, J.

2017-11-01

On the basis of the catastrophe model developed by Isenberg et al., we use the NIRVANA code to perform the magnetohydrodynamics (MHD) numerical experiments to look into various behaviors of the coronal magnetic configuration that includes a current-carrying flux rope used to model the prominence levitating in the corona. These behaviors include the evolution in equilibrium heights of the flux rope versus the change in the background magnetic field, the corresponding internal equilibrium of the flux rope, dynamic properties of the flux rope after the system loses equilibrium, as well as the impact of the referential radius on the equilibrium heights of the flux rope. In our calculations, an empirical model of the coronal density distribution given by Sittler & Guhathakurta is used, and the physical diffusion is included. Our experiments show that the deviation of simulations in the equilibrium heights from the theoretical results exists, but is not apparent, and the evolutionary features of the two results are similar. If the flux rope is initially locate at the stable branch of the theoretical equilibrium curve, the flux rope will quickly reach the equilibrium position in the simulation after several rounds of oscillations as a result of the self-adjustment of the system; and the flux rope lose the equilibrium if the initial location of the flux rope is set at the critical point on the theoretical equilibrium curve. Correspondingly, the internal equilibrium of the flux rope can be reached as well, and the deviation from the theoretical results is somewhat apparent since the approximation of the small radius of the flux rope is lifted in our experiments, but such deviation does not affect the global equilibrium in the system. The impact of the referential radius on the equilibrium heights of the flux rope is consistent with the prediction of the theory. Our calculations indicate that the motion of the flux rope after the loss of equilibrium is consistent with which is predicted by the Lin-Forbes model and observations. Formation of the fast mode shock ahead of the flux rope is observed in our experiments. Outward motions of the flux rope are smooth, and magnetic energy is continuously converted into the other types of energy because both the diffusions are considered in calculations, and magnetic reconnection is allowed to occur successively in the current sheet behind the flux rope.

Development and experimental qualification of a calculation scheme for the evaluation of gamma heating in experimental reactors. Application to MARIA and Jules Horowitz (JHR) MTR Reactors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tarchalski, M.; Pytel, K.; Wroblewska, M.

2015-07-01

Precise computational determination of nuclear heating which consists predominantly of gamma heating (more than 80 %) is one of the challenges in material testing reactor exploitation. Due to sophisticated construction and conditions of experimental programs planned in JHR it became essential to use most accurate and precise gamma heating model. Before the JHR starts to operate, gamma heating evaluation methods need to be developed and qualified in other experimental reactor facilities. This is done inter alia using OSIRIS, MINERVE or EOLE research reactors in France. Furthermore, MARIA - Polish material testing reactor - has been chosen to contribute to themore » qualification of gamma heating calculation schemes/tools. This reactor has some characteristics close to those of JHR (beryllium usage, fuel element geometry). To evaluate gamma heating in JHR and MARIA reactors, both simulation tools and experimental program have been developed and performed. For gamma heating simulation, new calculation scheme and gamma heating model of MARIA have been carried out using TRIPOLI4 and APOLLO2 codes. Calculation outcome has been verified by comparison to experimental measurements in MARIA reactor. To have more precise calculation results, model of MARIA in TRIPOLI4 has been made using the whole geometry of the core. This has been done for the first time in the history of MARIA reactor and was complex due to cut cone shape of all its elements. Material composition of burnt fuel elements has been implemented from APOLLO2 calculations. An experiment for nuclear heating measurements and calculation verification has been done in September 2014. This involved neutron, photon and nuclear heating measurements at selected locations in MARIA reactor using in particular Rh SPND, Ag SPND, Ionization Chamber (all three from CEA), KAROLINA calorimeter (NCBJ) and Gamma Thermometer (CEA/SCK CEN). Measurements were done in forty points using four channels. Maximal nuclear heating evaluated from measurements is of the order of 2.5 W/g at half of the possible MARIA power - 15 MW. The approach and the detailed program for experimental verification of calculations will be presented. The following points will be discussed: - Development of a gamma heating model of MARIA reactor with TRIPOLI 4 (coupled neutron-photon mode) and APOLLO2 model taking into account the key parameters like: configuration of the core, experimental loading, control rod location, reactor power, fuel depletion); - Design of specific measurement tools for MARIA experiments including for instance a new single-cell calorimeter called KAROLINA calorimeter; - MARIA experimental program description and a preliminary analysis of results; - Comparison of calculations for JHR and MARIA cores with experimental verification analysis, calculation behavior and n-γ 'environments'. (authors)« less

Quantitative PLIF Imaging in High-Pressure Combustion

NASA Technical Reports Server (NTRS)

Hanson, R. K.

1997-01-01

This is the final report for a research project aimed at developing planar laser-induced fluorescence (PLIF) techniques for quantitative 2-D species imaging in fuel-lean, high-pressure combustion gases, relevant to modem aircraft gas turbine combustors. The program involved both theory and experiment. The theoretical activity led to spectroscopic models that allow calculation of the laser-induced fluorescence produced in OH, NO and 02 for arbitrary excitation wavelength, pressure, temperature, gas mixture and laser linewidth. These spectroscopic models incorporate new information on line- broadening, energy transfer and electronic quench rates. Extensive calculations have been made with these models in order to identify optimum excitation strategies, particularly for detecting low levels (ppm) of NO in the presence of large 02 mole fractions (10% is typical for the fuel-lean combustion of interest). A promising new measurement concept has emerged from these calculations, namely that excitation at specific wavelengths, together with detection of fluorescence in multiple spectral bands, promises to enable simultaneous detection of both NO (at ppm levels) and 02 or possibly NO, 02 and temperature. Calculations have been made to evaluate the expected performance of such a diagnostic for a variety of conditions and choices of excitation and detection wavelengths. The experimental effort began with assembly of a new high-pressure combustor to provide controlled high-temperature and high-pressure combustion products. The non-premixed burner enables access to postflame gases at high temperatures (to 2000 K) and high pressures (to 13 atm), and a range of fuel-air equivalence ratios. The chamber also allowed use of a sampling probe, for chemiluminescent detection of NO/NO2, and thermocouples for measurement of gas temperature. Experiments were conducted to confirm the spectroscopic models for OH, NO and 02.

A Thermodynamic Approach for Modeling H2O-CO2 Solubility in Alkali-rich Mafic Magmas at Mid-crustal Pressures

NASA Astrophysics Data System (ADS)

Allison, C. M.; Roggensack, K.; Clarke, A. B.

2017-12-01

Volatile solubility in magmas is dependent on several factors, including composition and pressure. Mafic (basaltic) magmas with high concentrations of alkali elements (Na and K) are capable of dissolving larger quantities of H2O and CO2 than low-alkali basalt. The exsolution of abundant gases dissolved in alkali-rich mafic magmas can contribute to large explosive eruptions. Existing volatile solubility models for alkali-rich mafic magmas are well calibrated below 200 MPa, but at greater pressures the experimental data is sparse. To allow for accurate interpretation of mafic magmatic systems at higher pressures, we conducted a set of mixed H2O-CO2 volatile solubility experiments between 400 and 600 MPa at 1200 °C in six mafic compositions with variable alkali contents. Compositions include magmas from volcanoes in Italy, Antarctica, and Arizona. Results from our experiments indicate that existing volatile solubility models for alkali-rich mafic magmas, if extrapolated beyond their calibrated range, over-predict CO2 solubility at mid-crustal pressures. Physically, these results suggest that volatile exsolution can occur at deeper levels than what can be resolved from the lower-pressure experimental data. Existing thermodynamic models used to calculate volatile solubility at different pressures require two experimentally derived parameters. These parameters represent the partial molar volume of the condensed volatile species in the melt and its equilibrium constant, both calculated at a standard temperature and pressure. We derived these parameters for each studied composition and the corresponding thermodynamic model shows good agreement with the CO2 solubility data of the experiments. A general alkali basalt solubility model was also constructed by establishing a relationship between magma composition and the thermodynamic parameters. We utilize cation fractions from our six compositions along with four compositions from the experimental literature in a linear regression to generate this compositional relationship. Our revised general model provides a new framework to interpret volcanic data, yielding greater depths for melt inclusion entrapment than previously calculated using other models, and it can be applied to mafic magma compositions for which no experimental data is available.

Solvolysis of para-substituted cumyl chlorides. Brown and Okamoto's electrophilic substituent constants revisited using continuum solvent models.

PubMed

DiLabio, Gino A; Ingold, K U

2004-03-05

Brown and Okamoto (J. Am. Chem. Soc. 1958, 80, 4979) derived their electrophilic substitutent constants, sigma(p)+, from the relative rates of solvolysis of ring-substituted cumyl chlorides in an acetone/water solvent mixture. Application of the Hammett equation to the rates for the meta-substituted cumyl chlorides, where there could be no resonance interaction with the developing carbocation, gave a slope, rho(+) = -4.54 ( identical with 6.2 kcal/mol free energy). Rates for the para-substituted chlorides were then used to obtain sigma(p)+ values. We have calculated gas-phase C-Cl heterolytic bond dissociation enthalpy differences, Delta BDE(het) (= BDE(het)(4-YC(6)H(4)CMe(2)Cl) - BDE(het)(C(6)H(5)CMe(2)Cl)), for 16 of the 4-Y substituents employed by Brown and Okamoto. The plot of Delta BDE(het) vs sigma(p)+ gave rho(+) (SD) = 16.3 (2.3) kcal/mol, i.e., a rho(+) value roughly 2.5 times greater than experiment. Inclusion of solvation (water) energies, calculated using three continuum solvent models, reduced rho(+) and SD. The computationally least expensive model used, SM5.42R (Li et al. Theor. Chem. Acc. 1999, 103, 9) gave the best agreement with experiment. This model yielded rho(+) (SD) = 7.7 (0.9) kcal/mol, i.e., a rho(+) value that is only 24% larger than experiment.

An electrothermal plasma model considering polyethylene and copper ablation based on ignition experiment

NASA Astrophysics Data System (ADS)

Zhang, Jiangbo; Li, Xingwen; Hang, Yuhua; Yang, Weihong

2018-06-01

In order to study the characteristics of electrothermal plasma interaction with energetic materials, especially the ignition ability, a novel model considering polyethylene and copper ablation is developed, and an ignition experiment system is set up. The parameters of the plasma and the surface conditions of the energetic materials are measured in the testing. The results show the measured first peak pressure to be ~2.2 MPa, the second peak pressure to be ~3.9 MPa, and the visible flame velocity to be ~2000 m s‑1. Circular pits of the order of microns and nanometers in size are observed on the surface of the energetic materials. Further, the parameters of the plasma, including static pressure, total pressure, density, temperature, velocity, copper concentration and PE concentration, are calculated and analyzed by the established model, under discharge currents of 9 kA. The simulation is similar to those of experimental results. A shock wave is observed in the experiment and is presented in the calculations; it plays an important role in the performance of the plasma in the nozzle region, where the parameters of the plasma variation trends are very complex. With the aim of obtaining the overall performance of the plasma, the coupling characteristics of multiple parameters must be taken into account, in accordance with the developed electrothermal plasma model.

Experience Gained from Designing Exhaust Hoods of Large Steam Turbines Using Computational Fluid Dynamics Techniques

NASA Astrophysics Data System (ADS)

Galaev, S. A.; Ris, V. V.; Smirnov, E. M.; Babiev, A. N.

2018-06-01

Experience gained from designing exhaust hoods for modernized versions of K-175/180-12.8 and K-330-23.5-1 steam turbines is presented. The hood flow path is optimized based on the results of analyzing equilibrium wet steam 3D flow fields calculated using up-to-date computation fluid dynamics techniques. The mathematical model constructed on the basis of Reynolds-averaged Navier-Stokes equations is validated by comparing the calculated kinetic energy loss with the published data on full-scale experiments for the hood used in the K-160-130 turbine produced by the Kharkiv Turbine-Generator Works. Test calculations were carried out for four turbine operation modes. The obtained results from validating the model with the K-160-130 turbine hood taken as an example were found to be equally positive with the results of the previously performed calculations of flow pattern in the K-300-240 turbine hood. It is shown that the calculated coefficients of total losses in the K-160-130 turbine hood differ from the full-scale test data by no more than 5%. As a result of optimizing the K-175/180-12.8 turbine hood flow path, the total loss coefficient has been decreased from 1.50 for the initial design to 1.05 for the best of the modification versions. The optimized hood is almost completely free from supersonic flow areas, and the flow through it has become essentially more uniform both inside the hood and at its outlet. In the modified version of the K-330-23.5-1 turbine hood, the total loss coefficient has been decreased by more than a factor of 2: from 2.3 in the hood initial design to a value of 1.1 calculated for the hood final design version and sizes adopted for developing the detailed design. Cardinally better performance of both the hoods with respect to their initial designs was achieved as a result of multicase calculations, during which the flow path geometrical characteristics were sequentially varied, including options involving its maximally possible expansion and removal of the guiding plates producing an adverse effect.

Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Hanchao; Wang, Yimin; Bowman, Joel M.

2015-05-21

The calculation and characterization of the IR spectrum of liquid water have remained a challenge for theory. In this paper, we address this challenge using a combination of ab initio approaches, namely, a quantum treatment of IR spectrum using the ab initio WHBB water potential energy surface and a refined ab initio dipole moment surface. The quantum treatment is based on the embedded local monomer method, in which the three intramolecular modes of each embedded H{sub 2}O monomer are fully coupled and also coupled singly to each of six intermolecular modes. The new dipole moment surface consists of a previousmore » spectroscopically accurate 1-body dipole moment surface and a newly fitted ab initio intrinsic 2-body dipole moment. A detailed analysis of the new dipole moment surface in terms of the coordinate dependence of the effective atomic charges is done along with tests of it for the water dimer and prism hexamer double-harmonic spectra against direct ab initio calculations. The liquid configurations are taken from previous molecular dynamics calculations of Skinner and co-workers, using the TIP4P plus E3B rigid monomer water potential. The IR spectrum of water at 300 K in the range of 0–4000 cm{sup −1} is calculated and compared with experiment, using the ab initio WHBB potential and new ab initio dipole moment, the q-TIP4P/F potential, which has a fixed-charged description of the dipole moment, and the TTM3-F potential and dipole moment surfaces. The newly calculated ab initio spectrum is in very good agreement with experiment throughout the above spectral range, both in band positions and intensities. This contrasts to results with the other potentials and dipole moments, especially the fixed-charge q-TIP4P/F model, which gives unrealistic intensities. The calculated ab initio spectrum is analyzed by examining the contribution of various transitions to each band.« less

Bounds on quantum collapse models from matter-wave interferometry: calculational details

NASA Astrophysics Data System (ADS)

Toroš, Marko; Bassi, Angelo

2018-03-01

We present a simple derivation of the interference pattern in matter-wave interferometry predicted by a class of quantum master equations. We apply the obtained formulae to the following collapse models: the Ghirardi-Rimini-Weber (GRW) model, the continuous spontaneous localization (CSL) model together with its dissipative (dCSL) and non-Markovian generalizations (cCSL), the quantum mechanics with universal position localization (QMUPL), and the Diósi-Penrose (DP) model. We discuss the separability of the dynamics of the collapse models along the three spatial directions, the validity of the paraxial approximation, and the amplification mechanism. We obtain analytical expressions both in the far field and near field limits. These results agree with those already derived in the Wigner function formalism. We compare the theoretical predictions with the experimental data from two recent matter-wave experiments: the 2012 far-field experiment of Juffmann T et al (2012 Nat. Nanotechnol. 7 297-300) and the 2013 Kapitza-Dirac-Talbot-Lau (KDTL) near-field experiment of Eibenberger et al (2013 Phys. Chem. Chem. Phys. 15 14696-700). We show the region of the parameter space for each collapse model that is excluded by these experiments. We show that matter-wave experiments provide model-insensitive bounds that are valid for a wide family of dissipative and non-Markovian generalizations.

OEDGE modeling for the planned tungsten ring experiment on DIII-D

DOE PAGES

Elder, J. David; Stangeby, Peter C.; Abrams, Tyler W.; ...

2017-04-19

The OEDGE code is used to model tungsten erosion and transport for DIII-D experiments with toroidal rings of high-Z metal tiles. Such modeling is needed for both experimental and diagnostic design to have estimates of the expected core and edge tungsten density and to understand the various factors contributing to the uncertainties in these calculations. OEDGE simulations are performed using the planned experimental magnetic geometries and plasma conditions typical of both L-mode and inter-ELM H-mode discharges in DIII-D. OEDGE plasma reconstruction based on specific representative discharges for similar geometries is used to determine the plasma conditions applied to tungsten plasmamore » impurity simulations. We developed a new model for tungsten erosion in OEDGE which imports charge-state resolved carbon impurity fluxes and impact energies from a separate OEDGE run which models the carbon production, transport and deposition for the same plasma conditions as the tungsten simulations. Furthermore, these values are then used to calculate the gross tungsten physical sputtering due to carbon plasma impurities which is then added to any sputtering by deuterium ions; tungsten self-sputtering is also included. The code results are found to be dependent on the following factors: divertor geometry and closure, the choice of cross-field anomalous transport coefficients, divertor plasma conditions (affecting both tungsten source strength and transport), the choice of tungsten atomic physics data used in the model (in particular sviz(Te) for W-atoms), and the model of the carbon flux and energy used for 2 calculating the tungsten source due to sputtering. The core tungsten density is found to be of order 10 15 m -3 (excluding effects of any core transport barrier and with significant variability depending on the other factors mentioned) with density decaying into the scrape off layer.« less

Modeling The Shock Initiation of PBX-9501 in ALE3D

DOE Office of Scientific and Technical Information (OSTI.GOV)

Leininger, L; Springer, H K; Mace, J

The SMIS (Specific Munitions Impact Scenario) experimental series performed at Los Alamos National Laboratory has determined the 3-dimensional shock initiation behavior of the HMX-based heterogeneous high explosive, PBX 9501. A series of finite element impact calculations have been performed in the ALE3D [1] hydrodynamic code and compared to the SMIS results to validate the code predictions. The SMIS tests use a powder gun to shoot scaled NATO standard fragments at a cylinder of PBX 9501, which has a PMMA case and a steel impact cover. The SMIS real-world shot scenario creates a unique test-bed because many of the fragments arrivemore » at the impact plate off-center and at an angle of impact. The goal of this model validation experiments is to demonstrate the predictive capability of the Tarver-Lee Ignition and Growth (I&G) reactive flow model [2] in this fully 3-dimensional regime of Shock to Detonation Transition (SDT). The 3-dimensional Arbitrary Lagrange Eulerian hydrodynamic model in ALE3D applies the Ignition and Growth (I&G) reactive flow model with PBX 9501 parameters derived from historical 1-dimensional experimental data. The model includes the off-center and angle of impact variations seen in the experiments. Qualitatively, the ALE3D I&G calculations accurately reproduce the 'Go/No-Go' threshold of the Shock to Detonation Transition (SDT) reaction in the explosive, as well as the case expansion recorded by a high-speed optical camera. Quantitatively, the calculations show good agreement with the shock time of arrival at internal and external diagnostic pins. This exercise demonstrates the utility of the Ignition and Growth model applied in a predictive fashion for the response of heterogeneous high explosives in the SDT regime.« less

Expected gamma-ray emission spectra from the lunar surface as a function of chemical composition

NASA Technical Reports Server (NTRS)

Reedy, R. C.; Arnold, J. R.; Trombka, J. I.

1973-01-01

The gamma rays emitted from the moon or any similar body carry information on the chemical composition of the surface layer. The elements most easily measured are K, U, Th and major elements such as O, Si, Mg, and Fe. The expected fluxes of gamma ray lines were calculated for four lunar compositions and one chondritic chemistry from a consideration of the important emission mechanisms: natural radioactivity, inelastic scatter, neutron capture, and induced radioactivity. The models used for cosmic ray interactions were those of Reedy and Arnold and Lingenfelter. The areal resolution of the experiment was calculated to be around 70 to 140 km under the conditions of the Apollo 15 and 16 experiments. Finally, a method was described for recovering the chemical information from the observed scintillation spectra obtained in these experiments.

Surface energy and radiation balance systems - General description and improvements

NASA Technical Reports Server (NTRS)

Fritschen, Leo J.; Simpson, James R.

1989-01-01

Surface evaluation of sensible and latent heat flux densities and the components of the radiation balance were desired for various vegetative surfaces during the ASCOT84 experiment to compare with modeled results and to relate these values to drainage winds. Five battery operated data systems equipped with sensors to determine the above values were operated for 105 station days during the ASCOT84 experiment. The Bowen ratio energy balance technique was used to partition the available energy into the sensible and latent heat flux densities. A description of the sensors and battery operated equipment used to collect and process the data is presented. In addition, improvements and modifications made since the 1984 experiment are given. Details of calculations of soil heat flow at the surface and an alternate method to calculate sensible and latent heat flux densities are provided.

On the limitations of General Circulation Climate Models

NASA Technical Reports Server (NTRS)

Stone, Peter H.; Risbey, James S.

1990-01-01

General Circulation Models (GCMs) by definition calculate large-scale dynamical and thermodynamical processes and their associated feedbacks from first principles. This aspect of GCMs is widely believed to give them an advantage in simulating global scale climate changes as compared to simpler models which do not calculate the large-scale processes from first principles. However, it is pointed out that the meridional transports of heat simulated GCMs used in climate change experiments differ from observational analyses and from other GCMs by as much as a factor of two. It is also demonstrated that GCM simulations of the large scale transports of heat are sensitive to the (uncertain) subgrid scale parameterizations. This leads to the question whether current GCMs are in fact superior to simpler models for simulating temperature changes associated with global scale climate change.

Optimization of levitation and guidance forces in a superconducting Maglev system

NASA Astrophysics Data System (ADS)

Yildizer, Irfan; Cansiz, Ahmet; Ozturk, Kemal

2016-09-01

Optimization of the levitation for superconducting Maglev systems requires effective use of vertical and guidance forces during the operation. In this respect the levitation and guidance forces in terms of various permanent magnet array configurations are analyzed. The arrangements of permanent magnet arrays interacting with the superconductor are configured for the purpose of increasing the magnetic flux density. According to configurations, modeling the interaction forces between the permanent magnet and the superconductor are established in terms of the frozen image model. The model is complemented with the analytical calculations and provides a reasonable agreement with the experiments. The agreement of the analytical calculation associated with the frozen image model indicates a strong case to establish an optimization, in which provides preliminary analysis before constructing more complex Maglev system.

Solar particle events observed at Mars: dosimetry measurements and model calculations

NASA Astrophysics Data System (ADS)

Cleghorn, T.; Saganti, P.; Zeitlin, C.; Cucinotta, F.

The first solar particle events from a Martian orbit are observed with the MARIE (Martian Radiation Environment Experiment) on the 2001 Mars Odyssey space -craft that is currently in orbit and collecting the mapping data of the red planet. These solar particle events observed at Mars during March and April 2002, are correlated with the GOES-8 and ACE satellite data from the same time period at Earth orbits. Dosimetry measurements for the Mars orbit from the period of March 13t h through April 29t h . Particle count rate and the corresponding dose rate enhancements were observed on March 16t h through 20t h and on April 22n d corresponding to solar particle events that were observed at Earth orbit on March 16t h through 21s t and beginning on April 21s t respectively. The model calculations with the HZETRN (High Z=atomic number and high Energy Transport) code estimated the background GCR (Galactic Cosmic Rays) dose rates. The dose rates observed by the MARIE instrument are within 10% of the model calculations. Dosimetry measurements and model calculation will be presented.

Experimental Tests of Nonlocal Rheology in Dense Granular Flows

NASA Astrophysics Data System (ADS)

Tang, Zhu; Brzinski, Ted; Shearer, Michael; Daniels, Karen

Several nonlocal granular rheology models have been proposed to address shortcomings in local rheology models. One such model, developed by Kamrin & Koval, is based on extending a local Bagnold-type granular flow law by including a Laplacian term that accounts for the grain size and cooperative effects. We perform experiments to test this model in a quasi-2D annular shear geometry with a fixed outer wall and a rotating inner wall. We obtain the speed profile by particle tracking. We measure the inner wall torque, and calculate the pressure and shear stress on the outer wall using deformable laser-cut leaf springs. This allows us to calculate the relationship between the stress ratio μ and the inertial number I at different inner wall rotation speeds and packing fractions. The results are compared with nonlocal models.

Propagation of cosmic rays through the atmosphere in the quark-gluon strings model

NASA Technical Reports Server (NTRS)

Erlykin, A. D.; Krutikova, N. P.; Shabelski, Y. M.

1985-01-01

The quark-gluon strings model succeeds in the description of multiple hadron production in the central rapidity region of nucleon-nucleon interctions. This model was developed for hadron-nucleus interactions and used for calculation of the cosmic ray propagation through the atmosphere. It is shown that at energies 10 to the 11th power to the 12th power eV, this model gives a satisfactory description of experimental data. But with the increase of the energy up to approximately 10 to the 14th power eV, results of calculations and of experiments begin to differ and this difference rises with the energy. It may indicate that the scaling violation in the fragmentation region of inclusive spectra for hadron-nucleus interactions is stronger than in the quark-gluon strings model.

Assessment of an Euler-Interacting Boundary Layer Method Using High Reynolds Number Transonic Flight Data

NASA Technical Reports Server (NTRS)

Bonhaus, Daryl L.; Maddalon, Dal V.

1998-01-01

Flight-measured high Reynolds number turbulent-flow pressure distributions on a transport wing in transonic flow are compared to unstructured-grid calculations to assess the predictive ability of a three-dimensional Euler code (USM3D) coupled to an interacting boundary layer module. The two experimental pressure distributions selected for comparative analysis with the calculations are complex and turbulent but typical of an advanced technology laminar flow wing. An advancing front method (VGRID) was used to generate several tetrahedral grids for each test case. Initial calculations left considerable room for improvement in accuracy. Studies were then made of experimental errors, transition location, viscous effects, nacelle flow modeling, number and placement of spanwise boundary layer stations, and grid resolution. The most significant improvements in the accuracy of the calculations were gained by improvement of the nacelle flow model and by refinement of the computational grid. Final calculations yield results in close agreement with the experiment. Indications are that further grid refinement would produce additional improvement but would require more computer memory than is available. The appendix data compare the experimental attachment line location with calculations for different grid sizes. Good agreement is obtained between the experimental and calculated attachment line locations.

Gaseous Sulfate Solubility in Glass: Experimental Method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bliss, Mary

2013-11-30

Sulfate solubility in glass is a key parameter in many commercial glasses and nuclear waste glasses. This report summarizes key publications specific to sulfate solubility experimental methods and the underlying physical chemistry calculations. The published methods and experimental data are used to verify the calculations in this report and are expanded to a range of current technical interest. The calculations and experimental methods described in this report will guide several experiments on sulfate solubility and saturation for the Hanford Waste Treatment Plant Enhanced Waste Glass Models effort. There are several tables of sulfate gas equilibrium values at high temperature tomore » guide experimental gas mixing and to achieve desired SO3 levels. This report also describes the necessary equipment and best practices to perform sulfate saturation experiments for molten glasses. Results and findings will be published when experimental work is finished and this report is validated from the data obtained.« less

Nitric oxide formation in gas turbine engines: A theoretical and experimental study. Ph.D. Thesis - Nov. 1975. Final Report

NASA Technical Reports Server (NTRS)

Mikus, T.; Heywood, J. B.; Hicks, R. E.

1978-01-01

A modified Zeldovich kinetic scheme was used to predict nitric oxide formation in the burned gases. Nonuniformities in fuel-air ratio in the primary zone were accounted for by a distribution of fuel-air ratios. This was followed by one or more dilution zones in which a Monte Carlo calculation was employed to follow the mixing and dilution processes. Predictions of NOX emissions were compared with various available experimental data, and satisfactory agreement was achieved. In particular, the model is applied to the NASA swirl-can modular combustor. The operating characteristics of this combustor which can be inferred from the modeling predictions are described. Parametric studies are presented which examine the influence of the modeling parameters on the NOX emission level. A series of flow visualization experiments demonstrates the fuel droplet breakup and turbulent recirculation processes. A tracer experiment quantitatively follows the jets from the swirler as they move downstream and entrain surrounding gases. Techniques were developed for calculating both fuel-air ratio and degree of nonuniformity from measurements of CO2, CO, O2, and hydrocarbons. A burning experiment made use of these techniques to map out the flow field in terms of local equivalence ratio and mixture nonuniformity.

Decoupling Principle Analysis and Development of a Parallel Three-Dimensional Force Sensor

PubMed Central

Zhao, Yanzhi; Jiao, Leihao; Weng, Dacheng; Zhang, Dan; Zheng, Rencheng

2016-01-01

In the development of the multi-dimensional force sensor, dimension coupling is the ubiquitous factor restricting the improvement of the measurement accuracy. To effectively reduce the influence of dimension coupling on the parallel multi-dimensional force sensor, a novel parallel three-dimensional force sensor is proposed using a mechanical decoupling principle, and the influence of the friction on dimension coupling is effectively reduced by making the friction rolling instead of sliding friction. In this paper, the mathematical model is established by combining with the structure model of the parallel three-dimensional force sensor, and the modeling and analysis of mechanical decoupling are carried out. The coupling degree (ε) of the designed sensor is defined and calculated, and the calculation results show that the mechanical decoupling parallel structure of the sensor possesses good decoupling performance. A prototype of the parallel three-dimensional force sensor was developed, and FEM analysis was carried out. The load calibration and data acquisition experiment system are built, and then calibration experiments were done. According to the calibration experiments, the measurement accuracy is less than 2.86% and the coupling accuracy is less than 3.02%. The experimental results show that the sensor system possesses high measuring accuracy, which provides a basis for the applied research of the parallel multi-dimensional force sensor. PMID:27649194

First-principle calculation of core level binding energies of Li{sub x}PO{sub y}N{sub z} solid electrolyte

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guille, Émilie; Vallverdu, Germain, E-mail: germain.vallverdu@univ-pau.fr; Baraille, Isabelle

2014-12-28

We present first-principle calculations of core-level binding energies for the study of insulating, bulk phase, compounds, based on the Slater-Janak transition state model. Those calculations were performed in order to find a reliable model of the amorphous Li{sub x}PO{sub y}N{sub z} solid electrolyte which is able to reproduce its electronic properties gathered from X-ray photoemission spectroscopy (XPS) experiments. As a starting point, Li{sub 2}PO{sub 2}N models were investigated. These models, proposed by Du et al. on the basis of thermodynamics and vibrational properties, were the first structural models of Li{sub x}PO{sub y}N{sub z}. Thanks to chemical and structural modifications appliedmore » to Li{sub 2}PO{sub 2}N structures, which allow to demonstrate the relevance of our computational approach, we raise an issue concerning the possibility of encountering a non-bridging kind of nitrogen atoms (=N{sup −}) in Li{sub x}PO{sub y}N{sub z} compounds.« less

Derivation of effective fission gas diffusivities in UO2 from lower length scale simulations and implementation of fission gas diffusion models in BISON

DOE Office of Scientific and Technical Information (OSTI.GOV)

Andersson, Anders David Ragnar; Pastore, Giovanni; Liu, Xiang-Yang

2014-11-07

This report summarizes the development of new fission gas diffusion models from lower length scale simulations and assessment of these models in terms of annealing experiments and fission gas release simulations using the BISON fuel performance code. Based on the mechanisms established from density functional theory (DFT) and empirical potential calculations, continuum models for diffusion of xenon (Xe) in UO 2 were derived for both intrinsic conditions and under irradiation. The importance of the large X eU3O cluster (a Xe atom in a uranium + oxygen vacancy trap site with two bound uranium vacancies) is emphasized, which is a consequencemore » of its high mobility and stability. These models were implemented in the MARMOT phase field code, which is used to calculate effective Xe diffusivities for various irradiation conditions. The effective diffusivities were used in BISON to calculate fission gas release for a number of test cases. The results are assessed against experimental data and future directions for research are outlined based on the conclusions.« less

[Comparison of red edge parameters of winter wheat canopy under late frost stress].

PubMed

Wu, Yong-feng; Hu, Xin; Lü, Guo-hua; Ren, De-chao; Jiang, Wei-guo; Song, Ji-qing

2014-08-01

In the present study, late frost experiments were implemented under a range of subfreezing temperatures (-1 - -9 degrees C) by using a field movable climate chamber (FMCC) and a cold climate chamber, respectively. Based on the spectra of winter wheat canopy measured at noon on the first day after the frost experiments, red edge parameters REP, Dr, SDr, Dr(min), Dr/Dr(min) and Dr/SDr were extracted using maximum first derivative spectrum method (FD), linear four-point interpolation method (FPI), polynomial fitting method (POLY), inverted Gaussian fitting method (IG) and linear extrapolation technique (LE), respectively. The capacity of the red edge parameters to detect late frost stress was explicated from the aspects of the early, sensitivity and stability through correlation analysis, linear regression modeling and fluctuation analysis. The result indicates that except for REP calculated from FPI and IG method in Experiment 1, REP from the other methods was correlated with frost temperatures (P < 0.05). Thereinto, significant levels (P) of POLY and LE methods all reached 0.01. Except for POLY method in Experiment 2, Dr/SDr from the other methods were all significantly correlated with frost temperatures (P < 0.01). REP showed a trend to shift to short-wave band with decreasing temperatures. The lower the temperature, the more obvious the trend is. Of all the REP, REP calculated by LE method had the highest correlation with frost temperatures which indicated that LE method is the best for REP extraction. In Experiment 1 and 2, only Dr(min) and Dr/Dr(min), calculated by FD method simultaneously achieved the requirements for the early (their correlations with frost temperatures showed a significant level P < 0.01), sensitivity (abso- lute value of the slope of fluctuation coefficient is greater than 2.0) and stability (their correlations with frost temperatures al- ways keep a consistent direction). Dr/SDr calculated from FD and IG methods always had a low sensitivity in Experiment 2. In Experiment 1, the sensitivity of Dr/SDr from FD was moderate and IG was high. REP calculated from LE method had a lowest sensitivity in the two experiments. Totally, Dr(min) and Dr/Dr(min) calculated by FD method have the strongest detection capacity for frost temperature, which will be helpful to conducting the research on early diagnosis of late frost injury to winter wheat.

A biophysical study of clathrin utilizing light scattering, neutron scattering and structure based computer modeling

NASA Astrophysics Data System (ADS)

Ferguson, Matthew Lee

A principal component in the protein coats of certain post-golgi and endocytic vesicles is clathrin, which appears as a three-legged heteropolymer (known as a triskelion) that assembles into polyhedral baskets principally made up of pentagonal and hexagonal faces. In vitro, this assembly depends on the pH, with baskets forming more readily at low pH and less readily at high pH. We have developed procedures, based on static and dynamic light scattering, to determine the radius of gyration, Rg, and hydrodynamic radius, RH, of isolated triskelia under conditions where basket assembly occurs. Calculations based on rigid molecular bead models of a triskelion show that the measured values can be accounted for by bending of the legs and a puckering at the vertex. We also show that the values of Rg and R H measured for clathrin triskelia in solution are qualitatively consistent with the conformation of an individual triskelion that is part of a "D6 barrel" basket assembly measured by cryo-EM tomography. We extended this study by performing small angle neutron scattering (SANS) experiments on isolated triskelia in solution under conditions where baskets do not assemble. SANS experiments were consistent with previous static light scattering experiments but showed a shoulder in the scattering function at intermediate q-values just beyond the central diffraction peak (the Guinier regime). Theoretical calculations based on rigid bead models of a triskelion showed well-defined features in this region different from the experiment. A flexible bead-spring model of a triskelion and Brownian dynamics simulations were used to generate a time averaged scattering function. This model adequately described the experimental data for flexibilities close to previous estimates from the analysis of electron micrographs.

Verification of BWR Turbine Skyshine Dose with the MCNP5 Code Based on an Experiment Made at SHIMANE Nuclear Power Station

NASA Astrophysics Data System (ADS)

Tayama, Ryuichi; Wakasugi, Kenichi; Kawanaka, Ikunori; Kadota, Yoshinobu; Murakami, Yasuhiro

We measured the skyshine dose from turbine buildings at Shimane Nuclear Power Station Unit 1 (NS-1) and Unit 2 (NS-2), and then compared it with the dose calculated with the Monte Carlo transport code MCNP5. The skyshine dose values calculated with the MCNP5 code agreed with the experimental data within a factor of 2.8, when the roof of the turbine building was precisely modeled. We concluded that our MCNP5 calculation was valid for BWR turbine skyshine dose evaluation.

Thermodynamic calculations for the liquid systems NaK, KCs and LiPb

NASA Astrophysics Data System (ADS)

Alblas, B. P.; Van Der Lugt, W.; Visser, E. G.; De Hosson, J. Th. M.

1982-06-01

The semi-empirical model for the calculation of the Gibbs free energy of mixing via the entropy of mixing, proposed by Visser et al. [1], is used to determine the activity coefficients and the long-wavelength limit of the structure factor, SCC(0). For the liquid alloys systems NaK and KCs the method leads to fairly accurate results, indicating almost ideal behaviour. For the compound-forming liquid alloys systems LiPb the agreement with experiment is less favourable, but the calculations clearly demonstrate the important influence of the volume contraction on the entropy.

Elastic properties of fcc Fe-Mn-X (X = Cr, Co, Ni, Cu) alloys studied by the combinatorial thin film approach and ab initio calculations.

PubMed

Reeh, S; Kasprzak, M; Klusmann, C D; Stalf, F; Music, D; Ekholm, M; Abrikosov, I A; Schneider, J M

2013-06-19

The elastic properties of fcc Fe-Mn-X (X = Cr, Co, Ni, Cu) alloys with additions of up to 8 at.% X were studied by combinatorial thin film growth and characterization and by ab initio calculations using the disordered local moments (DLM) approach. The lattice parameter and Young's modulus values change only marginally with X. The calculations and experiments are in good agreement. We demonstrate that the elastic properties of transition metal alloyed Fe-Mn can be predicted by the DLM model.

An alternative method for centrifugal compressor loading factor modelling

NASA Astrophysics Data System (ADS)

Galerkin, Y.; Drozdov, A.; Rekstin, A.; Soldatova, K.

2017-08-01

The loading factor at design point is calculated by one or other empirical formula in classical design methods. Performance modelling as a whole is out of consideration. Test data of compressor stages demonstrates that loading factor versus flow coefficient at the impeller exit has a linear character independent of compressibility. Known Universal Modelling Method exploits this fact. Two points define the function - loading factor at design point and at zero flow rate. The proper formulae include empirical coefficients. A good modelling result is possible if the choice of coefficients is based on experience and close analogs. Earlier Y. Galerkin and K. Soldatova had proposed to define loading factor performance by the angle of its inclination to the ordinate axis and by the loading factor at zero flow rate. Simple and definite equations with four geometry parameters were proposed for loading factor performance calculated for inviscid flow. The authors of this publication have studied the test performance of thirteen stages of different types. The equations are proposed with universal empirical coefficients. The calculation error lies in the range of plus to minus 1,5%. The alternative model of a loading factor performance modelling is included in new versions of the Universal Modelling Method.

Time-accurate simulations of a shear layer forced at a single frequency

NASA Technical Reports Server (NTRS)

Claus, R. W.; Huang, P. G.; Macinnes, J. M.

1988-01-01

Calculations are presented for the forced shear layer studied experimentally by Oster and Wygnanski, and Weisbrot. Two different computational approaches are examined: Direct Numerical Simulation (DNS) and Large Eddy Simulation (LES). The DNS approach solves the full three dimensional Navier-Stokes equations for a temporally evolving mixing layer, while the LES approach solves the two dimensional Navier-Stokes equations with a subgrid scale turbulence model. While the comparison between these calculations and experimental data was hampered by a lack of information on the inflow boundary conditions, the calculations are shown to qualitatively agree with several aspects of the experiment. The sensitivity of these calculations to factors such as mesh refinement and Reynolds number is illustrated.

Development of DPD coarse-grained models: From bulk to interfacial properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Solano Canchaya, José G.; Dequidt, Alain, E-mail: alain.dequidt@univ-bpclermont.fr; Goujon, Florent

2016-08-07

A new Bayesian method was recently introduced for developing coarse-grain (CG) force fields for molecular dynamics. The CG models designed for dissipative particle dynamics (DPD) are optimized based on trajectory matching. Here we extend this method to improve transferability across thermodynamic conditions. We demonstrate the capability of the method by developing a CG model of n-pentane from constant-NPT atomistic simulations of bulk liquid phases and we apply the CG-DPD model to the calculation of the surface tension of the liquid-vapor interface over a large range of temperatures. The coexisting densities, vapor pressures, and surface tensions calculated with different CG andmore » atomistic models are compared to experiments. Depending on the database used for the development of the potentials, it is possible to build a CG model which performs very well in the reproduction of the surface tension on the orthobaric curve.« less

Theoretical uncertainties in the calculation of supersymmetric dark matter observables

NASA Astrophysics Data System (ADS)

Bergeron, Paul; Sandick, Pearl; Sinha, Kuver

2018-05-01

We estimate the current theoretical uncertainty in supersymmetric dark matter predictions by comparing several state-of-the-art calculations within the minimal supersymmetric standard model (MSSM). We consider standard neutralino dark matter scenarios — coannihilation, well-tempering, pseudoscalar resonance — and benchmark models both in the pMSSM framework and in frameworks with Grand Unified Theory (GUT)-scale unification of supersymmetric mass parameters. The pipelines we consider are constructed from the publicly available software packages SOFTSUSY, SPheno, FeynHiggs, SusyHD, micrOMEGAs, and DarkSUSY. We find that the theoretical uncertainty in the relic density as calculated by different pipelines, in general, far exceeds the statistical errors reported by the Planck collaboration. In GUT models, in particular, the relative discrepancies in the results reported by different pipelines can be as much as a few orders of magnitude. We find that these discrepancies are especially pronounced for cases where the dark matter physics relies critically on calculations related to electroweak symmetry breaking, which we investigate in detail, and for coannihilation models, where there is heightened sensitivity to the sparticle spectrum. The dark matter annihilation cross section today and the scattering cross section with nuclei also suffer appreciable theoretical uncertainties, which, as experiments reach the relevant sensitivities, could lead to uncertainty in conclusions regarding the viability or exclusion of particular models.

Investigation of metrics to assess vascular flow modifications for diverter device designs using hydrodynamics and angiographic studies

NASA Astrophysics Data System (ADS)

Ionita, Ciprian N.; Bednarek, Daniel R.; Rudin, Stephen

2012-03-01

Intracranial aneurysm treatment with flow diverters (FD) is a new minimally invasive approach, recently approved for use in human patients. Attempts to correlate the flow reduction observed in angiograms with a parameter related to the FD structure have not been totally successful. To find the proper parameter, we investigated four porous-media flow models. The models describing the relation between the pressure drop and flow velocity that are investigated include the capillary theory linear model (CTLM), the drag force linear model (DFLM), the simple quadratic model (SQM) and the modified quadratic model (MQM). Proportionality parameters are referred to as permeability for the linear models and resistance for the quadratic ones. A two stage experiment was performed. First, we verified flow model validity by placing six different stainless-steel meshes, resembling FD structures, in known flow conditions. The best flow model was used for the second stage, where six different FD's were inserted in aneurysm phantoms and flow modification was estimated using angiographically derived time density curves (TDC). Finally, TDC peak variation was compared with the FD parameter. Model validity experiments indicated errors of: 70% for the linear models, 26% for the SQM and 7% for the MQM. The resistance calculated according to the MQM model correlated well with the contrast flow reduction. Results indicate that resistance calculated according to MQM is appropriate to characterize the FD and could explain the flow modification observed in angiograms.

NMR dipolar constants of motion in liquid crystals: Jeener-Broekaert, double quantum coherence experiments and numerical calculation on a 10-spin cluster.

PubMed

Segnorile, H H; Bonin, C J; González, C E; Acosta, R H; Zamar, R C

2009-10-01

Two proton quasi-equilibrium states were previously observed in nematic liquid crystals, namely the S and W quasi-invariants. Even though the experimental evidence suggested that they originate in a partition of the spin dipolar energy into a strong and a weak part, respectively, from a theoretical viewpoint, the existence of an appropriate energy scale which allows such energy separation remains to be confirmed and a representation of the quasi-invariants is still to be given. We compare the dipolar NMR signals yielded both by the Jeener-Broekaert (JB) experiment as a function of the preparation time and the free evolution of the double quantum coherence (DQC) spectra excited from the S state, with numerical calculations carried out from first principles under different models for the dipolar quasi-invariants, in a 10-spin cluster which represents the 5CB (4(')-pentyl-4-biphenyl-carbonitrile) molecule. The calculated signals qualitatively agree with the experiments and the DQC spectra as a function of the single-quantum detection time are sensible enough to the different models to allow both to probe the physical nature of the initial dipolar-ordered state and to assign a subset of dipolar interactions to each constant of motion, which are compatible with the experiments. As a criterion for selecting a suitable quasi-equilibrium model of the 5CB molecule, we impose on the time evolution operator consistency with the occurrence of two dipolar quasi-invariants, that is, the calculated spectra must be unaffected by truncation of non-secular terms of the weaker dipolar energy. We find that defining the S quasi-invariant as the subset of the dipolar interactions of each proton with its two nearest neighbours yields a realistic characterization of the dipolar constants of motion in 5CB. We conclude that the proton-spin system of the 5CB molecule admits a partition of the dipolar energy into a bilinear strong and a multiple-spin weak contributions therefore providing two orthogonal constants of motion, which can be prepared and observed by means of the JB experiment. This feature, which implies the existence of two timescales of very different nature in the proton-spin dynamics, is ultimately dictated by the topology of the spin distribution in the dipole network and can be expected in other liquid crystals. Knowledge of the nature of the dipolar quasi-invariants will be useful in studies of dipolar-order relaxation, decoherence and multiple quantum NMR experiments where the initial state is a dipolar-ordered one.

The Radiative Forcing Model Intercomparison Project (RFMIP): Assessment and characterization of forcing to enable feedback studies

NASA Astrophysics Data System (ADS)

Pincus, R.; Stevens, B. B.; Forster, P.; Collins, W.; Ramaswamy, V.

2014-12-01

The Radiative Forcing Model Intercomparison Project (RFMIP): Assessment and characterization of forcing to enable feedback studies An enormous amount of attention has been paid to the diversity of responses in the CMIP and other multi-model ensembles. This diversity is normally interpreted as a distribution in climate sensitivity driven by some distribution of feedback mechanisms. Identification of these feedbacks relies on precise identification of the forcing to which each model is subject, including distinguishing true error from model diversity. The Radiative Forcing Model Intercomparison Project (RFMIP) aims to disentangle the role of forcing from model sensitivity as determinants of varying climate model response by carefully characterizing the radiative forcing to which such models are subject and by coordinating experiments in which it is specified. RFMIP consists of four activities: 1) An assessment of accuracy in flux and forcing calculations for greenhouse gases under past, present, and future climates, using off-line radiative transfer calculations in specified atmospheres with climate model parameterizations and reference models 2) Characterization and assessment of model-specific historical forcing by anthropogenic aerosols, based on coordinated diagnostic output from climate models and off-line radiative transfer calculations with reference models 3) Characterization of model-specific effective radiative forcing, including contributions of model climatology and rapid adjustments, using coordinated climate model integrations and off-line radiative transfer calculations with a single fast model 4) Assessment of climate model response to precisely-characterized radiative forcing over the historical record, including efforts to infer true historical forcing from patterns of response, by direct specification of non-greenhouse-gas forcing in a series of coordinated climate model integrations This talk discusses the rationale for RFMIP, provides an overview of the four activities, and presents preliminary motivating results.

Pair potentials for warm dense matter and their application to x-ray Thomson scattering in aluminum and beryllium.

PubMed

Harbour, L; Dharma-Wardana, M W C; Klug, D D; Lewis, L J

2016-11-01

Ultrafast laser experiments yield increasingly reliable data on warm dense matter, but their interpretation requires theoretical models. We employ an efficient density functional neutral-pseudoatom hypernetted-chain (NPA-HNC) model with accuracy comparable to ab initio simulations and which provides first-principles pseudopotentials and pair potentials for warm-dense matter. It avoids the use of (i) ad hoc core-repulsion models and (ii) "Yukawa screening" and (iii) need not assume ion-electron thermal equilibrium. Computations of the x-ray Thomson scattering (XRTS) spectra of aluminum and beryllium are compared with recent experiments and with density-functional-theory molecular-dynamics (DFT-MD) simulations. The NPA-HNC structure factors, compressibilities, phonons, and conductivities agree closely with DFT-MD results, while Yukawa screening gives misleading results. The analysis of the XRTS data for two of the experiments, using two-temperature quasi-equilibrium models, is supported by calculations of their temperature relaxation times.

Calculation for tensile strength and fracture toughness of granite with three kinds of grain sizes using three-point-bending test

PubMed Central

Yu, Miao; Wei, Chenhui; Niu, Leilei; Li, Shaohua; Yu, Yongjun

2018-01-01

Tensile strength and fracture toughness, important parameters of the rock for engineering applications are difficult to measure. Thus this paper selected three kinds of granite samples (grain sizes = 1.01mm, 2.12mm and 3mm), used the combined experiments of physical and numerical simulation (RFPA-DIP version) to conduct three-point-bending (3-p-b) tests with different notches and introduced the acoustic emission monitor system to analyze the fracture mechanism around the notch tips. To study the effects of grain size on the tensile strength and toughness of rock samples, a modified fracture model was established linking fictitious crack to the grain size so that the microstructure of the specimens and fictitious crack growth can be considered together. The fractal method was introduced to represent microstructure of three kinds of granites and used to determine the length of fictitious crack. It is a simple and novel method to calculate the tensile strength and fracture toughness directly. Finally, the theoretical model was verified by the comparison to the numerical experiments by calculating the nominal strength σn and maximum loads Pmax. PMID:29596422

Calculation for tensile strength and fracture toughness of granite with three kinds of grain sizes using three-point-bending test.

PubMed

Yu, Miao; Wei, Chenhui; Niu, Leilei; Li, Shaohua; Yu, Yongjun

2018-01-01

Tensile strength and fracture toughness, important parameters of the rock for engineering applications are difficult to measure. Thus this paper selected three kinds of granite samples (grain sizes = 1.01mm, 2.12mm and 3mm), used the combined experiments of physical and numerical simulation (RFPA-DIP version) to conduct three-point-bending (3-p-b) tests with different notches and introduced the acoustic emission monitor system to analyze the fracture mechanism around the notch tips. To study the effects of grain size on the tensile strength and toughness of rock samples, a modified fracture model was established linking fictitious crack to the grain size so that the microstructure of the specimens and fictitious crack growth can be considered together. The fractal method was introduced to represent microstructure of three kinds of granites and used to determine the length of fictitious crack. It is a simple and novel method to calculate the tensile strength and fracture toughness directly. Finally, the theoretical model was verified by the comparison to the numerical experiments by calculating the nominal strength σn and maximum loads Pmax.

Green's function approach to the Kondo effect in nanosized quantum corrals

NASA Astrophysics Data System (ADS)

Li, Q. L.; Wang, R.; Xie, K. X.; Li, X. X.; Zheng, C.; Cao, R. X.; Miao, B. F.; Sun, L.; Wang, B. G.; Ding, H. F.

2018-04-01

We present a theoretical study of the Kondo effect for a magnetic atom placed inside nanocorrals using Green's function calculations. Based on the standard mapping of the Anderson impurity model to a one-dimensional chain model, we formulate a weak-coupling theory to study the Anderson impurities in a hosting bath with a surface state. With further taking into account the multiple scattering effect of the surrounding atoms, our calculations show that the Kondo resonance width of the atom placed at the center of the nanocorral can be significantly tuned by the corral size, in good agreement with recent experiments [Q. L. Li et al., Phys. Rev. B 97, 035417 (2018), 10.1103/PhysRevB.97.035417]. The method can also be applied to the atom placed at an arbitrary position inside the corral where our calculation shows that the Kondo resonance width also oscillates as the function of its separation from the corral center. The prediction is further confirmed by the low-temperature scanning tunneling microscopy studies where a one-to-one correspondence is found. The good agreement with the experiments validates the generality of the method to the system where multiadatoms are involved.

Dark matter effective field theory scattering in direct detection experiments

DOE PAGES

Schneck, K.

2015-05-01

We examine the consequences of the effective field theory (EFT) of dark matter–nucleon scattering for current and proposed direct detection experiments. Exclusion limits on EFT coupling constants computed using the optimum interval method are presented for SuperCDMS Soudan, CDMS II, and LUX, and the necessity of combining results from multiple experiments in order to determine dark matter parameters is discussed. We demonstrate that spectral differences between the standard dark matter model and a general EFT interaction can produce a bias when calculating exclusion limits and when developing signal models for likelihood and machine learning techniques. We also discuss the implicationsmore » of the EFT for the next-generation (G2) direct detection experiments and point out regions of complementarity in the EFT parameter space.« less

Dark matter effective field theory scattering in direct detection experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schneck, K.; Cabrera, B.; Cerdeño, D. G.

2015-05-18

We examine the consequences of the effective field theory (EFT) of dark matter-nucleon scattering for current and proposed direct detection experiments. Exclusion limits on EFT coupling constants computed using the optimum interval method are presented for SuperCDMS Soudan, CDMS II, and LUX, and the necessity of combining results from multiple experiments in order to determine dark matter parameters is discussed. Here. we demonstrate that spectral differences between the standard dark matter model and a general EFT interaction can produce a bias when calculating exclusion limits and when developing signal models for likelihood and machine learning techniques. In conclusion, we discussmore » the implications of the EFT for the next-generation (G2) direct detection experiments and point out regions of complementarity in the EFT parameter space.« less

Dark matter effective field theory scattering in direct detection experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schneck, K.; Cabrera, B.; Cerdeño, D. G.

2015-05-18

We examine the consequences of the effective field theory (EFT) of dark matter–nucleon scattering for current and proposed direct detection experiments. Exclusion limits on EFT coupling constants computed using the optimum interval method are presented for SuperCDMS Soudan, CDMS II, and LUX, and the necessity of combining results from multiple experiments in order to determine dark matter parameters is discussed. We demonstrate that spectral differences between the standard dark matter model and a general EFT interaction can produce a bias when calculating exclusion limits and when developing signal models for likelihood and machine learning techniques. We also discuss the implicationsmore » of the EFT for the next-generation (G2) direct detection experiments and point out regions of complementarity in the EFT parameter space.« less

Estimation of surface temperature in remote pollution measurement experiments

NASA Technical Reports Server (NTRS)

Gupta, S. K.; Tiwari, S. N.

1978-01-01

A simple algorithm has been developed for estimating the actual surface temperature by applying corrections to the effective brightness temperature measured by radiometers mounted on remote sensing platforms. Corrections to effective brightness temperature are computed using an accurate radiative transfer model for the 'basic atmosphere' and several modifications of this caused by deviations of the various atmospheric and surface parameters from their base model values. Model calculations are employed to establish simple analytical relations between the deviations of these parameters and the additional temperature corrections required to compensate for them. Effects of simultaneous variation of two parameters are also examined. Use of these analytical relations instead of detailed radiative transfer calculations for routine data analysis results in a severalfold reduction in computation costs.

Calculation of Optical Parameters of Liquid Crystals

NASA Astrophysics Data System (ADS)

Kumar, A.

2007-12-01

Validation of a modified four-parameter model describing temperature effect on liquid crystal refractive indices is being reported in the present article. This model is based upon the Vuks equation. Experimental data of ordinary and extraordinary refractive indices for two liquid crystal samples MLC-9200-000 and MLC-6608 are used to validate the above-mentioned theoretical model. Using these experimental data, birefringence, order parameter, normalized polarizabilities, and the temperature gradient of refractive indices are determined. Two methods: directly using birefringence measurements and using Haller's extrapolation procedure are adopted for the determination of order parameter. Both approches of order parameter calculation are compared. The temperature dependences of all these parameters are discussed. A close agreement between theory and experiment is obtained.

Direct numerical simulations and modeling of a spatially-evolving turbulent wake

NASA Technical Reports Server (NTRS)

Cimbala, John M.

1994-01-01

Understanding of turbulent free shear flows (wakes, jets, and mixing layers) is important, not only for scientific interest, but also because of their appearance in numerous practical applications. Turbulent wakes, in particular, have recently received increased attention by researchers at NASA Langley. The turbulent wake generated by a two-dimensional airfoil has been selected as the test-case for detailed high-resolution particle image velocimetry (PIV) experiments. This same wake has also been chosen to enhance NASA's turbulence modeling efforts. Over the past year, the author has completed several wake computations, while visiting NASA through the 1993 and 1994 ASEE summer programs, and also while on sabbatical leave during the 1993-94 academic year. These calculations have included two-equation (K-omega and K-epsilon) models, algebraic stress models (ASM), full Reynolds stress closure models, and direct numerical simulations (DNS). Recently, there has been mutually beneficial collaboration of the experimental and computational efforts. In fact, these projects have been chosen for joint presentation at the NASA Turbulence Peer Review, scheduled for September 1994. DNS calculations are presently underway for a turbulent wake at Re(sub theta) = 1000 and at a Mach number of 0.20. (Theta is the momentum thickness, which remains constant in the wake of a two dimensional body.) These calculations utilize a compressible DNS code written by M. M. Rai of NASA Ames, and modified for the wake by J. Cimbala. The code employs fifth-order accurate upwind-biased finite differencing for the convective terms, fourth-order accurate central differencing for the viscous terms, and an iterative-implicit time-integration scheme. The computational domain for these calculations starts at x/theta = 10, and extends to x/theta = 610. Fully developed turbulent wake profiles, obtained from experimental data from several wake generators, are supplied at the computational inlet, along with appropriate noise. After some adjustment period, the flow downstream of the inlet develops into a fully three-dimensional turbulent wake. Of particular interest in the present study is the far wake spreading rate and the self-similar mean and turbulence profiles. At the time of this writing, grid resolution studies are underway, and a code is being written to calculate turbulence statistics from these wake calculations; the statistics will be compared to those from the ongoing PIV wake measurements, those of previous experiments, and those predicted by the various turbulence models. These calculations will lead to significant long-term benefits for the turbulence modeling effort. In particular, quantities such as the pressure-strain correlation and the dissipation rate tensor can be easily calculated from the DNS results, whereas these quantities are nearly impossible to measure experimentally. Improvements to existing turbulence models (and development of new models) require knowledge about flow quantities such as these. Present turbulence models do a very good job at prediction of the shape of the mean velocity and Reynolds stress profiles in a turbulent wake, but significantly underpredict the magnitude of the stresses and the spreading rate of the wake. Thus, the turbulent wake is an ideal flow for turbulence modeling research. By careful comparison and analysis of each term in the modeled Reynolds stress equations, the DNS data can show where deficiencies in the models exist; improvements to the models can then be attempted.

Evaluation of Fission Product Critical Experiments and Associated Biases for Burnup Credit Validation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mueller, Don; Rearden, Bradley T; Reed, Davis Allan

2010-01-01

One of the challenges associated with implementation of burnup credit is the validation of criticality calculations used in the safety evaluation; in particular the availability and use of applicable critical experiment data. The purpose of the validation is to quantify the relationship between reality and calculated results. Validation and determination of bias and bias uncertainty require the identification of sets of critical experiments that are similar to the criticality safety models. A principal challenge for crediting fission products (FP) in a burnup credit safety evaluation is the limited availability of relevant FP critical experiments for bias and bias uncertainty determination.more » This paper provides an evaluation of the available critical experiments that include FPs, along with bounding, burnup-dependent estimates of FP biases generated by combining energy dependent sensitivity data for a typical burnup credit application with the nuclear data uncertainty information distributed with SCALE 6. A method for determining separate bias and bias uncertainty values for individual FPs and illustrative results is presented. Finally, a FP bias calculation method based on data adjustment techniques and reactivity sensitivity coefficients calculated with the SCALE sensitivity/uncertainty tools and some typical results is presented. Using the methods described in this paper, the cross-section bias for a representative high-capacity spent fuel cask associated with the ENDF/B-VII nuclear data for 16 most important stable or near stable FPs is predicted to be no greater than 2% of the total worth of the 16 FPs, or less than 0.13 % k/k.« less

Photoabsorption spectra of small HeN+ clusters (N = 3, 4, 10). A quantum Monte Carlo modeling

NASA Astrophysics Data System (ADS)

Ćosić, Rajko; Karlický, František; Kalus, René

2018-05-01

Photoabsorption cross-sections have been calculated for HeN+ clusters of selected sizes (N = 3, 4, 10) over a broad range of photon energies (Ephot = 2 - 14 eV) and compared with available experimental data. Semiempirical electronic Hamiltonians derived from the diatomics-in-molecules approach have been used for electronic structure calculations and a quantum, path-integral Monte Carlo method has been employed to model the delocalization of helium nuclei. While a quantitative agreement has been achieved between the theory and experiment for He3+ and He4+, only qualitative correspondence is seen for He10+ .

Influence of land-surface evapotranspiration on the earth's climate

NASA Technical Reports Server (NTRS)

Shukla, J.; Mintz, Y.

1982-01-01

Land-surface evapotranspiration is shown to strongly influence global fields of rainfall, temperature and motion by calculations using a numerical model of the atmosphere, confirming the general belief in the importance of evapotranspiration-producing surface vegetation for the earth's climate. The current version of the Goddard Laboratory atmospheric general circulation model is used in the present experiment, in which conservation equations for mass, momentum, moisture and energy are expressed in finite-difference form for a spherical grid to calculate (1) surface pressure field evolution, and (2) the wind, temperature, and water vapor fields at nine levels between the surface and a 20 km height.

Drainage and impregnation capillary pressure curves calculated by the X-ray CT model of Berea sandstone using Lattice Boltzmann's method

NASA Astrophysics Data System (ADS)

Zakirov, T.; Galeev, A.; Khramchenkov, M.

2018-05-01

The study deals with the features of the technique for simulating the capillary pressure curves of porous media on their X-ray microtomographic images. The results of a computational experiment on the immiscible displacement of an incompressible fluid by another in the pore space represented by a digital image of the Berea sandstone are presented. For the mathematical description of two-phase fluid flow we use Lattice Boltzmann Equation (LBM), and phenomena at the fluids interface are described by the color-gradient model. Compared with laboratory studies, the evaluation of capillary pressure based on the results of a computational filtration experiment is a non-destructive method and has a number of advantages: the absence of labor for preparation of fluids and core; the possibility of modeling on the scale of very small core fragments (several mm), which is difficult to realize under experimental conditions; three-dimensional visualization of the dynamics of filling the pore space with a displacing fluid during drainage and impregnation; the possibility of carrying out multivariate calculations for specified parameters of multiphase flow (density and viscosity of fluids, surface tension, wetting contact angle). A satisfactory agreement of the capillary pressure curves during drainage with experimental results was obtained. It is revealed that with the increase in the volume of the digital image, the relative deviation of the calculated and laboratory data decreases and for cubic digital cores larger than 1 mm it does not exceed 5%. The behavior of the non-wetting fluid flow during drainage is illustrated. It is shown that flow regimes under which computational and laboratory experiments are performed the distribution of the injected phase in directions different from the gradient of the hydrodynamic drop, including the opposite ones, is characteristic. Experimentally confirmed regularities are obtained when carrying out calculations for drainage and imbibition at different values of interfacial tension. There is a close coincidence in the average diameters of permeable channels, estimated by capillary curves for different interfacial tension and pore network model. The differences do not exceed 15%.

Covalently bonded ionic liquid onto cellulose for fast adsorption and efficient separation of Cr(VI): Batch, column and mechanism investigation.

PubMed

Dong, Zhen; Zhao, Long

2018-06-01

Combining the advantages of both cellulose and ionic liquid, ionic liquid functionalized cellulose (ILFC) as adsorbent was prepared through radiation grafting glycidyl methacrylate onto cellulose microsphere following by reaction with ionic liquid 1-aminopropyl-3-methyl imidazolium nitrate. Its adsorption properties towards Cr(VI) were investigated in batch and column experiments. In batch experiments, the adsorption kinetics was well fitted with pseudo-second-order mode with equilibrium time of 2 h and the adsorption capacity reached 181.8 mg/g at pH 2 calculated from Langmuir model. In fixed column, both Yoon-Nelson and Thomas models gave satisfactory fit to experimental data and breakthrough curves, and equilibrium adsorption capacity calculated by Thomas model was 161.0 mg/g. Moreover, ILFC exhibited high selectivity towards Cr(VI) even in synthetic chrome-plating wastewater. Besides, adsorption/desorption test revealed ILFC can be regenerated and reused several times without obvious decrease in adsorbed amount. The adsorption process was demonstrated to anion exchange-reduction mechanism via XPS analysis. Copyright © 2018 Elsevier Ltd. All rights reserved.

Measurement and modeling of CO2 mass transfer in brine at reservoir conditions

NASA Astrophysics Data System (ADS)

Shi, Z.; Wen, B.; Hesse, M. A.; Tsotsis, T. T.; Jessen, K.

2018-03-01

In this work, we combine measurements and modeling to investigate the application of pressure-decay experiments towards delineation and interpretation of CO2 solubility, uptake and mass transfer in water/brine systems at elevated pressures of relevance to CO2 storage operations in saline aquifers. Accurate measurements and modeling of mass transfer in this context are crucial to an improved understanding of the longer-term fate of CO2 that is injected into the subsurface for storage purposes. Pressure-decay experiments are presented for CO2/water and CO2/brine systems with and without the presence of unconsolidated porous media. We demonstrate, via high-resolution numerical calculations in 2-D, that natural convection will complicate the interpretation of the experimental observations if the particle size is not sufficiently small. In such settings, we demonstrate that simple 1-D interpretations can result in an overestimation of the uptake (diffusivity) by two orders of magnitude. Furthermore, we demonstrate that high-resolution numerical calculations agree well with the experimental observations for settings where natural convection contributes substantially to the overall mass transfer process.

Dependency of Tearing Mode Stability on Current and Pressure Profiles in DIII-D Hybrid Discharges

NASA Astrophysics Data System (ADS)

Kim, K.; Park, J. M.; Murakami, M.; La Haye, R. J.; Na, Y.-S.; SNU/ORAU; ORNL; Atomics, General; SNU; DIII-D Team

2016-10-01

Understanding the physics of the onset and evolution of tearing modes (TMs) in tokamak plasmas is important for high- β steady-state operation. Based on DIII-D steady-state hybrid experiments with accurate equilibrium reconstruction and well-measured plasma profiles, the 2/1 tearing mode can be more stable with increasing local current and pressure gradient at rational surface and with lower pressure peaking and plasma inductance. The tearing stability index Δ', estimated by the Rutherford equation with experimental mode growth rate was validated against Δ' calculated by linear eigenvalue solver (PEST3); preliminary comprehensive MHD modeling by NIMROD reproduced the TM onset reasonably well. We present a novel integrated modeling for the purpose of predicting TM onset in experiment by combining a model equilibrium reconstruction using IPS/FASTRAN, linear stability Δ' calculation using PEST3, and fitting formula for critical Δ' from NIMROD. Work supported in part by the US DoE under DE-AC05-06OR23100, DE-AC05-00OR22725, and DEFC02-04ER54698.

Study of Structure and Deformation Pathways in Ti-7Al Using Atomistic Simulations, Experiments, and Characterization

NASA Astrophysics Data System (ADS)

Venkataraman, Ajey; Shade, Paul A.; Adebisi, R.; Sathish, S.; Pilchak, Adam L.; Viswanathan, G. Babu; Brandes, Matt C.; Mills, Michael J.; Sangid, Michael D.

2017-05-01

Ti-7Al is a good model material for mimicking the α phase response of near- α and α+ β phases of many widely used titanium-based engineering alloys, including Ti-6Al-4V. In this study, three model structures of Ti-7Al are investigated using atomistic simulations by varying the Ti and Al atom positions within the crystalline lattice. These atomic arrangements are based on transmission electron microscopy observations of short-range order. The elastic constants of the three model structures considered are calculated using molecular dynamics simulations. Resonant ultrasound spectroscopy experiments are conducted to obtain the elastic constants at room temperature and a good agreement is found between the simulation and experimental results, providing confidence that the model structures are reasonable. Additionally, energy barriers for crystalline slip are established for these structures by means of calculating the γ-surfaces for different slip systems. Finally, the positions of Al atoms in regards to solid solution strengthening are studied using density functional theory simulations, which demonstrate a higher energy barrier for slip when the Al solute atom is closer to (or at) the fault plane. These results provide quantitative insights into the deformation mechanisms of this alloy.

NMR signals within the generalized Langevin model for fractional Brownian motion

NASA Astrophysics Data System (ADS)

Lisý, Vladimír; Tóthová, Jana

2018-03-01

The methods of Nuclear Magnetic Resonance belong to the best developed and often used tools for studying random motion of particles in different systems, including soft biological tissues. In the long-time limit the current mathematical description of the experiments allows proper interpretation of measurements of normal and anomalous diffusion. The shorter-time dynamics is however correctly considered only in a few works that do not go beyond the standard memoryless Langevin description of the Brownian motion (BM). In the present work, the attenuation function S (t) for an ensemble of spin-bearing particles in a magnetic-field gradient, expressed in a form applicable for any kind of stationary stochastic dynamics of spins with or without a memory, is calculated in the frame of the model of fractional BM. The solution of the model for particles trapped in a harmonic potential is obtained in an exceedingly simple way and used for the calculation of S (t). In the limit of free particles coupled to a fractal heat bath, the results compare favorably with experiments acquired in human neuronal tissues. The effect of the trap is demonstrated by introducing a simple model for the generalized diffusion coefficient of the particle.

An experimental study of a supercritical trailing-edge flow

NASA Technical Reports Server (NTRS)

Brown, J. L.; Viswanath, P. R.

1984-01-01

An experimental study has been conducted of a transonic, turbulent, high-Reynolds-number blunt trailing-edge flow. The model shape and the surface pressure distribution are characteristics of a modern supercritical airfoil under shock-free conditions. Reynolds number and pressure gradient scaling of the boundary layer are relevant to airfoil applications. The data set is exceptionally accurate and consistent, with the momentum balance accounting for the flux of momentum to within 1 percent, except in the immediate vicinity of the blunt trailing edge. The experimental flow exhibits strong viscous-inviscid interaction and higher-order boundary-layer effects including strong adverse streamwise pressure gradient, significant normal pressure gradients associated with surface and streamline curvature, and significant wake curvature. Navier-Stokes calculations with a two-equation K-epsilon turbulence model predict the correct pressure distribution which demonstrates the utility of these engineering tools. The experiment approaches separation at the strailing edge. However, in comparison to the experiment, the calculations predict too high skin friction and insufficient displacement thickness growth. An analysis of the turbulent and mean flow fields reveals the turbulence model defects are likely in modeling the dissipation source and sink terms, and in the eddy viscosity relation.

Fragment-based 13C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods

NASA Astrophysics Data System (ADS)

Hartman, Joshua D.; Monaco, Stephen; Schatschneider, Bohdan; Beran, Gregory J. O.

2015-09-01

We assess the quality of fragment-based ab initio isotropic 13C chemical shift predictions for a collection of 25 molecular crystals with eight different density functionals. We explore the relative performance of cluster, two-body fragment, combined cluster/fragment, and the planewave gauge-including projector augmented wave (GIPAW) models relative to experiment. When electrostatic embedding is employed to capture many-body polarization effects, the simple and computationally inexpensive two-body fragment model predicts both isotropic 13C chemical shifts and the chemical shielding tensors as well as both cluster models and the GIPAW approach. Unlike the GIPAW approach, hybrid density functionals can be used readily in a fragment model, and all four hybrid functionals tested here (PBE0, B3LYP, B3PW91, and B97-2) predict chemical shifts in noticeably better agreement with experiment than the four generalized gradient approximation (GGA) functionals considered (PBE, OPBE, BLYP, and BP86). A set of recommended linear regression parameters for mapping between calculated chemical shieldings and observed chemical shifts are provided based on these benchmark calculations. Statistical cross-validation procedures are used to demonstrate the robustness of these fits.

Fragment-based (13)C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods.

PubMed

Hartman, Joshua D; Monaco, Stephen; Schatschneider, Bohdan; Beran, Gregory J O

2015-09-14

We assess the quality of fragment-based ab initio isotropic (13)C chemical shift predictions for a collection of 25 molecular crystals with eight different density functionals. We explore the relative performance of cluster, two-body fragment, combined cluster/fragment, and the planewave gauge-including projector augmented wave (GIPAW) models relative to experiment. When electrostatic embedding is employed to capture many-body polarization effects, the simple and computationally inexpensive two-body fragment model predicts both isotropic (13)C chemical shifts and the chemical shielding tensors as well as both cluster models and the GIPAW approach. Unlike the GIPAW approach, hybrid density functionals can be used readily in a fragment model, and all four hybrid functionals tested here (PBE0, B3LYP, B3PW91, and B97-2) predict chemical shifts in noticeably better agreement with experiment than the four generalized gradient approximation (GGA) functionals considered (PBE, OPBE, BLYP, and BP86). A set of recommended linear regression parameters for mapping between calculated chemical shieldings and observed chemical shifts are provided based on these benchmark calculations. Statistical cross-validation procedures are used to demonstrate the robustness of these fits.

Leakage flow simulation in a specific pump model

NASA Astrophysics Data System (ADS)

Dupont, P.; Bayeul-Lainé, A. C.; Dazin, A.; Bois, G.; Roussette, O.; Si, Q.

2014-03-01

This paper deals with the influence of leakage flow existing in SHF pump model on the analysis of internal flow behaviour inside the vane diffuser of the pump model performance using both experiments and calculations. PIV measurements have been performed at different hub to shroud planes inside one diffuser channel passage for a given speed of rotation and various flow rates. For each operating condition, the PIV measurements have been trigged with different angular impeller positions. The performances and the static pressure rise of the diffuser were also measured using a three-hole probe. The numerical simulations were carried out with Star CCM+ 8.06 code (RANS frozen and unsteady calculations). Comparisons between numerical and experimental results are presented and discussed for three flow rates. The performances of the diffuser obtained by numerical simulation results are compared to the performances obtained by three-hole probe indications. The comparisons show few influence of fluid leakage on global performances but a real improvement concerning the efficiency of the impeller, the pump and the velocity distributions. These results show that leakage is an important parameter that has to be taken into account in order to make improved comparisons between numerical approaches and experiments in such a specific model set up.

Application of the finite-field coupled-cluster method to calculate molecular properties relevant to electron electric-dipole-moment searches

NASA Astrophysics Data System (ADS)

Abe, M.; Prasannaa, V. S.; Das, B. P.

2018-03-01

Heavy polar diatomic molecules are currently among the most promising probes of fundamental physics. Constraining the electric dipole moment of the electron (e EDM ), in order to explore physics beyond the standard model, requires a synergy of molecular experiment and theory. Recent advances in experiment in this field have motivated us to implement a finite-field coupled-cluster (FFCC) approach. This work has distinct advantages over the theoretical methods that we had used earlier in the analysis of e EDM searches. We used relativistic FFCC to calculate molecular properties of interest to e EDM experiments, that is, the effective electric field (Eeff) and the permanent electric dipole moment (PDM). We theoretically determine these quantities for the alkaline-earth monofluorides (AEMs), the mercury monohalides (Hg X ), and PbF. The latter two systems, as well as BaF from the AEMs, are of interest to e EDM searches. We also report the calculation of the properties using a relativistic finite-field coupled-cluster approach with single, double, and partial triples' excitations, which is considered to be the gold standard of electronic structure calculations. We also present a detailed error estimate, including errors that stem from our choice of basis sets, and higher-order correlation effects.

Electron-ion collision-frequency for x-ray Thomson scattering in dense plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Faussurier, Gérald, E-mail: gerald.faussurier@cea.fr; Blancard, Christophe

2016-01-15

Two methods are presented to calculate the electron-ion collision-frequency in dense plasmas using an average-atom model. The first one is based on the Kubo-Greenwood approach. The second one uses the Born and Lenard-Balescu approximations. The two methods are used to calculate x-ray Thomson scattering spectra. Illustrations are shown for dense beryllium and aluminum plasmas. Comparisons with experiment are presented in the case of an x-ray Thomson scattering spectrum.

Experiences with the FIDAP code in analysis of a natural convection problem of an LMR primary heat transport system.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dean, E. M.; Shin, Y. W.

1999-02-24

The Experimental Breeder Reactor II (EBR-II) at Argonne National Laboratory (ANL) West in Idaho is currently undergoing a plant closing operation, and a number of technical issues need to be addressed. This paper is related to the heat transfer analysis support effort performed for the upcoming draining operation of the primary sodium from the primary system tank. The issue addressed was how much of heat input would be required to the sodium if it were to be maintained in the liquid state during the prolonged period of the draining operation. The fluid dynamics analysis package FIDAP Code of Fluent Incorporatedmore » was used to model the primary tank system. It was possible to obtain solutions to the model in most of the cases considered, which provided the needed information for the project. However, certain appropriate choices of the solution algorithms were necessary in certain cases and in addition certain special measures had to be followed in order to successfully utilize the solution. In certain other instances, only some entirely different algorithm was the only successful choice, while in some other limited instances none of the algorithms or the special measures that were satisfactory for the earlier cases proved successful. Several configurations of the model with varying sodium levels to represent the quasi-steady state draining operation are considered. The reference configuration of the model was first calculated and the results are compared with measurement data. The model thus benchmarked to the reference case then was calculated for other model configurations. This paper discusses details of the experiences we gained, including successes, the difficulties we had to overcome, and in some instances the eventual failures. The results of the successful calculations are first presented. For each of the model configurations calculated, various computational aspects are then discussed in view of the numerical stability, convergence, and robustness of the solution algorithms in use. Finally, effects of certain model simplifications on the solutions and performance of the solution algorithms are discussed.« less

An assessment of the CORCON-MOD3 code. Part 1: Thermal-hydraulic calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Strizhov, V.; Kanukova, V.; Vinogradova, T.

1996-09-01

This report deals with the subject of CORCON-Mod3 code validation (thermal-hydraulic modeling capability only) based on MCCI (molten core concrete interaction) experiments conducted under different programs in the past decade. Thermal-hydraulic calculations (i.e., concrete ablation, melt temperature, melt energy, concrete temperature, and condensible and non-condensible gas generation) were performed with the code, and compared with the data from 15 experiments, conducted at different scales using both simulant (metallic and oxidic) and prototypic melt materials, using different concrete types, and with and without an overlying water pool. Sensitivity studies were performed in a few cases involving, for example, heat transfer frommore » melt to concrete, condensed phase chemistry, etc. Further, special analysis was performed using the ACE L8 experimental data to illustrate the differences between the experimental and the reactor conditions, and to demonstrate that with proper corrections made to the code, the calculated results were in better agreement with the experimental data. Generally, in the case of dry cavity and metallic melts, CORCON-Mod3 thermal-hydraulic calculations were in good agreement with the test data. For oxidic melts in a dry cavity, uncertainties in heat transfer models played an important role for two melt configurations--a stratified geometry with segregated metal and oxide layers, and a heterogeneous mixture. Some discrepancies in the gas release data were noted in a few cases.« less

Watching Faults Grow in Sand

NASA Astrophysics Data System (ADS)

Cooke, M. L.

2015-12-01

Accretionary sandbox experiments provide a rich environment for investigating the processes of fault development. These experiments engage students because 1) they enable direct observation of fault growth, which is impossible in the crust (type 1 physical model), 2) they are not only representational but can also be manipulated (type 2 physical model), 3) they can be used to test hypotheses (type 3 physical model) and 4) they resemble experiments performed by structural geology researchers around the world. The structural geology courses at UMass Amherst utilize a series of accretionary sandboxes experiments where students first watch a video of an experiment and then perform a group experiment. The experiments motivate discussions of what conditions they would change and what outcomes they would expect from these changes; hypothesis development. These discussions inevitably lead to calculations of the scaling relationships between model and crustal fault growth and provide insight into the crustal processes represented within the dry sand. Sketching of the experiments has been shown to be a very effective assessment method as the students reveal which features they are analyzing. Another approach used at UMass is to set up a forensic experiment. The experiment is set up with spatially varying basal friction before the meeting and students must figure out what the basal conditions are through the experiment. This experiment leads to discussions of equilibrium and force balance within the accretionary wedge. Displacement fields can be captured throughout the experiment using inexpensive digital image correlation techniques to foster quantitative analysis of the experiments.

Generalizable items and modular structure for computerised physician staffing calculation on intensive care units

PubMed Central

Weiss, Manfred; Marx, Gernot; Iber, Thomas

2017-01-01

Intensive care medicine remains one of the most cost-driving areas within hospitals with high personnel costs. Under the scope of limited budgets and reimbursement, realistic needs are essential to justify personnel staffing. Unfortunately, all existing staffing models are top-down calculations with a high variability in results. We present a workload-oriented model, integrating quality of care, efficiency of processes, legal, educational, controlling, local, organisational and economic aspects. In our model, the physician’s workload solely related to the intensive care unit depends on three tasks: Patient-oriented tasks, divided in basic tasks (performed in every patient) and additional tasks (necessary in patients with specific diagnostic and therapeutic requirements depending on their specific illness, only), and non patient-oriented tasks. All three tasks have to be taken into account for calculating the required number of physicians. The calculation tool further allows to determine minimal personnel staffing, distribution of calculated personnel demand regarding type of employee due to working hours per year, shift work or standby duty. This model was introduced and described first by the German Board of Anesthesiologists and the German Society of Anesthesiology and Intensive Care Medicine in 2008 and since has been implemented and updated 2012 in Germany. The modular, flexible nature of the Excel-based calculation tool should allow adaption to the respective legal and organizational demands of different countries. After 8 years of experience with this calculation, we report the generalizable key aspects which may help physicians all around the world to justify realistic workload-oriented personnel staffing needs. PMID:28828300

Generalizable items and modular structure for computerised physician staffing calculation on intensive care units.

PubMed

Weiss, Manfred; Marx, Gernot; Iber, Thomas

2017-08-04

Intensive care medicine remains one of the most cost-driving areas within hospitals with high personnel costs. Under the scope of limited budgets and reimbursement, realistic needs are essential to justify personnel staffing. Unfortunately, all existing staffing models are top-down calculations with a high variability in results. We present a workload-oriented model, integrating quality of care, efficiency of processes, legal, educational, controlling, local, organisational and economic aspects. In our model, the physician's workload solely related to the intensive care unit depends on three tasks: Patient-oriented tasks, divided in basic tasks (performed in every patient) and additional tasks (necessary in patients with specific diagnostic and therapeutic requirements depending on their specific illness, only), and non patient-oriented tasks. All three tasks have to be taken into account for calculating the required number of physicians. The calculation tool further allows to determine minimal personnel staffing, distribution of calculated personnel demand regarding type of employee due to working hours per year, shift work or standby duty. This model was introduced and described first by the German Board of Anesthesiologists and the German Society of Anesthesiology and Intensive Care Medicine in 2008 and since has been implemented and updated 2012 in Germany. The modular, flexible nature of the Excel-based calculation tool should allow adaption to the respective legal and organizational demands of different countries. After 8 years of experience with this calculation, we report the generalizable key aspects which may help physicians all around the world to justify realistic workload-oriented personnel staffing needs.

Genetically Engineered Mouse Model of Diffuse Intrinsic Pontine Glioma as a Preclinical Tool

DTIC Science & Technology

2012-09-01

Hydrocephalus mice were excluded from this calculation. With this particular experiment the hydrocephalus rate is 57% (due to the formation of...is completed. We have generated 10 tumors by injecting 14 mice and an example of one is described in the figure below. Hydrocephalus mice were...excluded from the 4 analysis. The hydrocephalus rate was 51% for this experiment due to the formation of leptomeningeal tumor

Simulation of Containment Atmosphere Mixing and Stratification Experiment in the ThAI Facility with a CFD Code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Babic, Miroslav; Kljenak, Ivo; Mavko, Borut

2006-07-01

The CFD code CFX4.4 was used to simulate an experiment in the ThAI facility, which was designed for investigation of thermal-hydraulic processes during a severe accident inside a Light Water Reactor containment. In the considered experiment, air was initially present in the vessel, and helium and steam were injected during different phases of the experiment at various mass flow rates and at different locations. The main purpose of the proposed work was to assess the capabilities of the CFD code to reproduce the atmosphere structure with a three-dimensional model, coupled with condensation models proposed by the authors. A three-dimensional modelmore » of the ThAI vessel for the CFX4.4 code was developed. The flow in the simulation domain was modeled as single-phase. Steam condensation on vessel walls was modeled as a sink of mass and energy using a correlation that was originally developed for an integral approach. A simple model of bulk phase change was also included. Calculated time-dependent variables together with temperature and volume fraction distributions at the end of different experiment phases are compared to experimental results. (authors)« less

Modeling of Non-Homogeneous Containment Atmosphere in the ThAI Experimental Facility Using a CFD Code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Babic, Miroslav; Kljenak, Ivo; Mavko, Borut

2006-07-01

The CFD code CFX4.4 was used to simulate an experiment in the ThAI facility, which was designed for investigation of thermal-hydraulic processes during a severe accident inside a Light Water Reactor containment. In the considered experiment, air was initially present in the vessel, and helium and steam were injected during different phases of the experiment at various mass flow rates and at different locations. The main purpose of the simulation was to reproduce the non-homogeneous temperature and species concentration distributions in the ThAI experimental facility. A three-dimensional model of the ThAI vessel for the CFX4.4 code was developed. The flowmore » in the simulation domain was modeled as single-phase. Steam condensation on vessel walls was modeled as a sink of mass and energy using a correlation that was originally developed for an integral approach. A simple model of bulk phase change was also introduced. The calculated time-dependent variables together with temperature and concentration distributions at the end of experiment phases are compared to experimental results. (authors)« less

Pretest reference calculation for the overtest for simulated defense high level waste (WIPP) Room B in situ experiment)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Morgan, H.S.; Stone, C.M.

A pretest reference calculation for the Overtest for Simulated Defense High-Level Waste (DHLW) or Room B experiment is presented in this report. The overtest is one of several large-scale, in-situ experiments currently under construction near Carlsbad, New Mexico at the site of the Waste Isolation Pilot Plant (WIPP). Room B, a single isolated room in the underground salt formation, is to be subjected to a thermal load of approximately four times the areal heat output anticipated for a future repository with DHLW. The load will be supplied 3 years by canister heaters placed in the floor. Room B is heavilymore » instrumented for monitoring both temperature increases due to the thermal loading and deformations due to creep of the salt. Data from the experiment are not available at the present time, but the measurements will eventually be compared to the results presented to assess and improve thermal and mechanical modeling capabilities for the WIPP. The thermal/structural model used here represents the state of the art at the present time. A large number of plots are included since an appropriate result is presented for every Room B gauge location. 81 figs., 4 tabs.« less

Full Counting Statistics for Interacting Fermions with Determinantal Quantum Monte Carlo Simulations.

PubMed

Humeniuk, Stephan; Büchler, Hans Peter

2017-12-08

We present a method for computing the full probability distribution function of quadratic observables such as particle number or magnetization for the Fermi-Hubbard model within the framework of determinantal quantum Monte Carlo calculations. Especially in cold atom experiments with single-site resolution, such a full counting statistics can be obtained from repeated projective measurements. We demonstrate that the full counting statistics can provide important information on the size of preformed pairs. Furthermore, we compute the full counting statistics of the staggered magnetization in the repulsive Hubbard model at half filling and find excellent agreement with recent experimental results. We show that current experiments are capable of probing the difference between the Hubbard model and the limiting Heisenberg model.

A Preliminary Assessment of the SURF Reactive Burn Model Implementation in FLAG

DOE Office of Scientific and Technical Information (OSTI.GOV)

Johnson, Carl Edward; McCombe, Ryan Patrick; Carver, Kyle

Properly validated and calibrated reactive burn models (RBM) can be useful engineering tools for assessing high explosive performance and safety. Experiments with high explosives are expensive. Inexpensive RBM calculations are increasingly relied on for predictive analysis for performance and safety. This report discusses the validation of Menikoff and Shaw’s SURF reactive burn model, which has recently been implemented in the FLAG code. The LANL Gapstick experiment is discussed as is its’ utility in reactive burn model validation. Data obtained from pRad for the LT-63 series is also presented along with FLAG simulations using SURF for both PBX 9501 and PBXmore » 9502. Calibration parameters for both explosives are presented.« less

Energy model for rumor propagation on social networks

NASA Astrophysics Data System (ADS)

Han, Shuo; Zhuang, Fuzhen; He, Qing; Shi, Zhongzhi; Ao, Xiang

2014-01-01

With the development of social networks, the impact of rumor propagation on human lives is more and more significant. Due to the change of propagation mode, traditional rumor propagation models designed for word-of-mouth process may not be suitable for describing the rumor spreading on social networks. To overcome this shortcoming, we carefully analyze the mechanisms of rumor propagation and the topological properties of large-scale social networks, then propose a novel model based on the physical theory. In this model, heat energy calculation formula and Metropolis rule are introduced to formalize this problem and the amount of heat energy is used to measure a rumor’s impact on a network. Finally, we conduct track experiments to show the evolution of rumor propagation, make comparison experiments to contrast the proposed model with the traditional models, and perform simulation experiments to study the dynamics of rumor spreading. The experiments show that (1) the rumor propagation simulated by our model goes through three stages: rapid growth, fluctuant persistence and slow decline; (2) individuals could spread a rumor repeatedly, which leads to the rumor’s resurgence; (3) rumor propagation is greatly influenced by a rumor’s attraction, the initial rumormonger and the sending probability.

Numerical verification of three point bending experiment of magnetorheological elastomer (MRE) in magnetic field

NASA Astrophysics Data System (ADS)

Miedzinska, Danuta; Boczkowska, Anna; Zubko, Konrad

2010-07-01

In the article a method of numerical verification of experimental results for magnetorheological elastomer samples (MRE) is presented. The samples were shaped into cylinders with diameter of 8 mm and height of 20 mm with various carbonyl iron volume shares (1,5%, 11,5% and 33%). The diameter of soft ferromagnetic substance particles ranged from 6 to 9 μm. During the experiment, initially bended samples were exposed to the magnetic field with intensity levels at 0,1T, 0,3T, 0,5T, 0,7 and 1T. The reaction of the sample to the field action was measured as a displacement of a specimen. Numerical calculation was carried out with the MSC Patran/Marc computer code. For the purpose of numerical analysis the orthotropic material model with the material properties of magnetorheological elastomer along the iron chains, and of the pure elastomer along other directions, was applied. The material properties were obtained from the experimental tests. During the numerical analysis, the initial mechanical load resulting from cylinder deflection was set. Then, the equivalent external force, that was set on the basis of analytical calculations of intermolecular reaction within iron chains in the specific magnetic field, was put on the bended sample. Correspondence of such numerical model with results of the experiment was verified. Similar results of the experiments and both theoretical and FEM analysis indicates that macroscopic modeling of magnetorheological elastomer mechanical properties as orthotropic material delivers accurate enough description of the material's behavior.

EMP on a NTS experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gilbert, J.; van Lint, V.; Sherwood, S.

This report is a compilation of two previous sets of pretest calculations, references 1 and 2 and the grounding and shielding report, reference 3. The calculations performed in reference 1 were made for the baseline system, with the instrumentation trailers not isolated from ground, and wider ranges of ground conductivity were considered. This was used to develop the grounding and shielding plan included in the appendix. The final pretest calculations of reference 2 were performed for the modified system with isolated trailers, and with a better knowledge of the ground conductivity. The basic driving mechanism for currents in the modelmore » is the motion of Compton electrons, driven by gamma rays, in the air gaps and soil. Most of the Compton current is balanced by conduction current which returns directly along the path of the Compton electron, but a small fraction will return by circuitous paths involving current flow on conductors, including the uphole cables. The calculation of the currents is done in a two step process -- first the voltages in the ground near the conducting metallic structures is calculated without considering the presence of the structures. These are then used as open circuit drivers for an electrical model of the conductors which is obtained from loop integrals of Maxwell`s equations. The model which is used is a transmission line model, similar to those which have been used to calculate EMP currents on buried and overhead cables in other situations, including previous underground tests, although on much shorter distance and time scales, and with more controlled geometries. The behavior of air gaps between the conducting structure and the walls of the drift is calculated using an air chemistry model which determines the electron and ion densities and uses them to calculate the air conductivity across the gap.« less

In Search of the Physics: NASA's Approach to Airframe Noise

NASA Technical Reports Server (NTRS)

Macaraeg, Michele G.; Lockard, David P.; Streett, Craig L.

1999-01-01

An extensive numerical and experimental study of airframe noise mechanisms associated with a subsonic high-lift system has been performed at NASA Langley Research Center (LaRC). Investigations involving both steady and unsteady computations and experiments on small-scale models with part-span flaps and full-span flaps are presented. Both surface (steady and unsteady pressure measurements, hot films, oil flows, pressure sensitive paint) and off-surface (5 holeprobe, particle-imaged velocimetry, laser velocimetry, laser light sheet measurements) were taken in the LaRC Quiet Flow Facility (QFF) and several hard-wall tunnels. Experiments in the Low Turbulence Pressure Tunnel (LTPT) included Reynolds number variations up to flight conditions. Successful microphone array measurements were also taken providing both acoustic source maps on the model, and quantitative spectra. Critical directivity measurements were obtained in the QFF. NASA Langley unstructured and structured Reynolds-Averaged Navier-Stokes codes modeled the steady aspects of the flows. Excellent comparisons with surface and off-surface experimental data were obtained. Subsequently, these meanflow calculations were utilized in both linear stability and direct numerical simulations of the flow fields to calculate unsteady surface pressures and farfield acoustic spectra. Accurate calculations were critical in obtaining not only noise source characteristics, but shear layer correction data as well. Techniques utilized in these investigations as well as brief overviews of the results are given.

Technical Reports - FY16 Q1 - October-December 2015

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lordi, Vincenzo; Rubenstein, Brenda M.; Ray, Keith G.

2016-01-20

Recent experiments have demonstrated that the frequency dependence of motional heating rates in ion traps can vary dramatically with temperature.1-6 More specifically, it has been shown that, at temperatures below roughly 70 K, heating rates are substantially lower than those observed at temperatures above 70 K.1,2 These observations, combined with experiments that show that ion bombardment may also reduce heating rates,4,5 suggest that one potential source of heating may be the presence of unwanted adatoms on trap surfaces. Based upon this evidence, this past quarter, we have used our previously detailed microscopic model of anomalous heating to study which adatomsmore » may be responsible for the observed temperature-dependent scaling of motional heating rates with frequency. We have also examined the validity of one of the key assumptions in our model - that surface adatom dipoles can be accurately obtained from a variational ansatz - by using more direct DFT calculations of the dipole moments. Our current results suggest that the adatoms potentially responsible for the observed motional heating rates should bind weakly to the electrode surface and likely have a mass that exceeds that of Ne. Preliminary DFT calculations suggest that an analytical adatom dipole model,9 previously used in the ion trap noise literature7 to obtain the dipole as a function of adatom-surface distance, may be insufficiently accurate. Therefore, we are working toward obtaining a tabulation of the distance-dependent dipole for several adsorbates using first principles calculations for more accurate input to the heating model. The accurate calculation of the adatom dipole is important because its fluctuation is what couples to and heats the trapped ion qubit. Future work will focus on calculating the frequency spectra of a variety of hydrocarbons, which should have the binding characteristics identified below as necessary for reproducing experimental results. Upcoming efforts will moreover be directed toward deriving an improved microscopic model of heating which will enable direct comparisons of heating rates with measured ion-surface distances and will more accurately account for experimental parameters such as the trapping frequency, ion-electrode distance, and RF power applied to the electrodes.« less

Middle School Science Notes.

ERIC Educational Resources Information Center

School Science Review, 1980

1980-01-01

Describes equipment, experiments, and activities useful in middle school science instruction, including demonstrating how strong paper can be, the inclined plane illusion, a simplified diet calculation, a magnetic levitator, science with soap bubbles, a model motor and dynamo, and a pocketed sorter for safety glasses. (SK)

The main beam efficiency of corner cube reflectors

NASA Astrophysics Data System (ADS)

Vowinkel, B.

1986-01-01

A computer model for the calculation of the beam pattern and the main beam efficiency of corner cube reflectors used in submillimeter heterodyne systems is described. The model includes possible mismatches at the termination of the wire antenna, the attenuation of the wave along the wire due to emission and the contribution of the wire bend to the antenna pattern. Measurements with a scale model at 15 GHz show good agreement between experiment and theory.

Crack propagation modelling for high strength steel welded structural details

NASA Astrophysics Data System (ADS)

Mecséri, B. J.; Kövesdi, B.

2017-05-01

Nowadays the barrier of applying HSS (High Strength Steel) material in bridge structures is their low fatigue strength related to yield strength. This paper focuses on the fatigue behaviour of a structural details (a gusset plate connection) made from NSS and HSS material, which is frequently used in bridges in Hungary. An experimental research program is carried out at the Budapest University of Technology and Economics to investigate the fatigue lifetime of this structural detail type through the same test specimens made from S235 and S420 steel grades. The main aim of the experimental research program is to study the differences in the crack propagation and the fatigue lifetime between normal and high strength steel structures. Based on the observed fatigue crack pattern the main direction and velocity of the crack propagation is determined. In parallel to the tests finite element model (FEM) are also developed, which model can handle the crack propagation. Using the measured strain data in the tests and the calculated values from the FE model, the approximation of the material parameters of the Paris law are calculated step-by-step, and their calculated values are evaluated. The same material properties are determined for NSS and also for HSS specimens as well, and the differences are discussed. In the current paper, the results of the experiments, the calculation method of the material parameters and the calculated values are introduced.

Measurements and calculations of air activation in the NuMI neutrino production facility at Fermilab with the 120-GeV proton beam on target

NASA Astrophysics Data System (ADS)

Rakhno, I. L.; Hylen, J.; Kasper, P.; Mokhov, N. V.; Quinn, M.; Striganov, S. I.; Vaziri, K.

2018-01-01

Measurements and calculations of the air activation at a high-energy proton accelerator are described. The quantity of radionuclides released outdoors depends on operation scenarios including details of the air exchange inside the facility. To improve the prediction of the air activation levels, the MARS15 Monte Carlo code radionuclide production model was modified to be used for these studies. Measurements were done to benchmark the new model and verify its use in optimization studies for the new DUNE experiment at the Long Baseline Neutrino Facility (LBNF) at Fermilab. The measured production rates for the most important radionuclides - 11C, 13N, 15O and 41Ar - are in a good agreement with those calculated with the improved MARS15 code.

Quantum Hall effect in graphene with interface-induced spin-orbit coupling

NASA Astrophysics Data System (ADS)

Cysne, Tarik P.; Garcia, Jose H.; Rocha, Alexandre R.; Rappoport, Tatiana G.

2018-02-01

We consider an effective model for graphene with interface-induced spin-orbit coupling and calculate the quantum Hall effect in the low-energy limit. We perform a systematic analysis of the contribution of the different terms of the effective Hamiltonian to the quantum Hall effect (QHE). By analyzing the spin splitting of the quantum Hall states as a function of magnetic field and gate voltage, we obtain different scaling laws that can be used to characterize the spin-orbit coupling in experiments. Furthermore, we employ a real-space quantum transport approach to calculate the quantum Hall conductivity and investigate the robustness of the QHE to disorder introduced by hydrogen impurities. For that purpose, we combine first-principles calculations and a genetic algorithm strategy to obtain a graphene-only Hamiltonian that models the impurity.

Comparison of the LLNL ALE3D and AKTS Thermal Safety Computer Codes for Calculating Times to Explosion in ODTX and STEX Thermal Cookoff Experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wemhoff, A P; Burnham, A K

2006-04-05

Cross-comparison of the results of two computer codes for the same problem provides a mutual validation of their computational methods. This cross-validation exercise was performed for LLNL's ALE3D code and AKTS's Thermal Safety code, using the thermal ignition of HMX in two standard LLNL cookoff experiments: the One-Dimensional Time to Explosion (ODTX) test and the Scaled Thermal Explosion (STEX) test. The chemical kinetics model used in both codes was the extended Prout-Tompkins model, a relatively new addition to ALE3D. This model was applied using ALE3D's new pseudospecies feature. In addition, an advanced isoconversional kinetic approach was used in the AKTSmore » code. The mathematical constants in the Prout-Tompkins code were calibrated using DSC data from hermetically sealed vessels and the LLNL optimization code Kinetics05. The isoconversional kinetic parameters were optimized using the AKTS Thermokinetics code. We found that the Prout-Tompkins model calculations agree fairly well between the two codes, and the isoconversional kinetic model gives very similar results as the Prout-Tompkins model. We also found that an autocatalytic approach in the beta-delta phase transition model does affect the times to explosion for some conditions, especially STEX-like simulations at ramp rates above 100 C/hr, and further exploration of that effect is warranted.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dholabhai, Pratik P., E-mail: pratik.dholabhai@asu.ed; Anwar, Shahriar, E-mail: anwar@asu.ed; Adams, James B., E-mail: jim.adams@asu.ed

Kinetic lattice Monte Carlo (KLMC) model is developed for investigating oxygen vacancy diffusion in praseodymium-doped ceria. The current approach uses a database of activation energies for oxygen vacancy migration, calculated using first-principles, for various migration pathways in praseodymium-doped ceria. Since the first-principles calculations revealed significant vacancy-vacancy repulsion, we investigate the importance of that effect by conducting simulations with and without a repulsive interaction. Initially, as dopant concentrations increase, vacancy concentration and thus conductivity increases. However, at higher concentrations, vacancies interfere and repel one another, and dopants trap vacancies, creating a 'traffic jam' that decreases conductivity, which is consistent with themore » experimental findings. The modeled effective activation energy for vacancy migration slightly increased with increasing dopant concentration in qualitative agreement with the experiment. The current methodology comprising a blend of first-principle calculations and KLMC model provides a very powerful fundamental tool for predicting the optimal dopant concentration in ceria related materials. -- graphical abstract: Ionic conductivity in praseodymium doped ceria as a function of dopant concentration calculated using the kinetic lattice Monte Carlo vacancy-repelling model, which predicts the optimal composition for achieving maximum conductivity. Display Omitted Research highlights: {yields} KLMC method calculates the accurate time-dependent diffusion of oxygen vacancies. {yields} KLMC-VR model predicts a dopant concentration of {approx}15-20% to be optimal in PDC. {yields} At higher dopant concentration, vacancies interfere and repel one another, and dopants trap vacancies. {yields} Activation energy for vacancy migration increases as a function of dopant content« less

Assimilation of satellite surface-height anomalies data into a Hybrid Coordinate Ocean Model (HYCOM) over the Atlantic Ocean

NASA Astrophysics Data System (ADS)

Tanajura, C. A. S.; Lima, L. N.; Belyaev, K. P.

2015-09-01

The data of sea height anomalies calculated along the tracks of the Jason-1 and Jason-2 satellites are assimilated into the HYCOM hydrodynamic ocean model developed at the University of Miami, USA. We used a known method of data assimilation, the so-called ensemble method of the optimal interpolation scheme (EnOI). In this work, we study the influence of the assimilation of sea height anomalies on other variables of the model. The behavior of the time series of the analyzed and predicted values of the model is compared with a reference calculation (free run), i.e., with the behavior of model variables without assimilation but under the same initial and boundary conditions. The results of the simulation are also compared with the independent data of observations on moorings of the Pilot Research Array in the Tropical Atlantic (PIRATA) and the data of the ARGO floats using objective metrics. The investigations demonstrate that data assimilation under specific conditions results in a significant improvement of the 24-h prediction of the ocean state. The experiments also show that the assimilated fields of the ocean level contain a clearly pronounced mesoscale variability; thus they quantitatively differ from the dynamics obtained in the reference experiment.

Physics and technology in the ion-cyclotron range of frequency on Tore Supra and TITAN test facility: implication for ITER

DOE Office of Scientific and Technical Information (OSTI.GOV)

Litaudon, X; Bernard, J. M.; Colas, L.

2013-01-01

To support the design of an ITER ion-cyclotron range of frequency heating (ICRH) system and to mitigate risks of operation in ITER, CEA has initiated an ambitious Research & Development program accompanied by experiments on Tore Supra or test-bed facility together with a significant modelling effort. The paper summarizes the recent results in the following areas: Comprehensive characterization (experiments and modelling) of a new Faraday screen concept tested on the Tore Supra antenna. A new model is developed for calculating the ICRH sheath rectification at the antenna vicinity. The model is applied to calculate the local heat flux on Toremore » Supra and ITER ICRH antennas. Full-wave modelling of ITER ICRH heating and current drive scenarios with the EVE code. With 20 MW of power, a current of 400 kA could be driven on axis in the DT scenario. Comparison between DT and DT(3He) scenario is given for heating and current drive efficiencies. First operation of CW test-bed facility, TITAN, designed for ITER ICRH components testing and could host up to a quarter of an ITER antenna. R&D of high permittivity materials to improve load of test facilities to better simulate ITER plasma antenna loading conditions.« less

Designing a Wien Filter Model with General Particle Tracer

NASA Astrophysics Data System (ADS)

Mitchell, John; Hofler, Alicia

2017-09-01

The Continuous Electron Beam Accelerator Facility injector employs a beamline component called a Wien filter which is typically used to select charged particles of a certain velocity. The Wien filter is also used to rotate the polarization of a beam for parity violation experiments. The Wien filter consists of perpendicular electric and magnetic fields. The electric field changes the spin orientation, but also imposes a transverse kick which is compensated for by the magnetic field. The focus of this project was to create a simulation of the Wien filter using General Particle Tracer. The results from these simulations were vetted against machine data to analyze the accuracy of the Wien model. Due to the close agreement between simulation and experiment, the data suggest that the Wien filter model is accurate. The model allows a user to input either the desired electric or magnetic field of the Wien filter along with the beam energy as parameters, and is able to calculate the perpendicular field strength required to keep the beam on axis. The updated model will aid in future diagnostic tests of any beamline component downstream of the Wien filter, and allow users to easily calculate the electric and magnetic fields needed for the filter to function properly. Funding support provided by DOE Office of Science's Student Undergraduate Laboratory Internship program.

Stacked dielectric elastomer actuator (SDEA): casting process, modeling and active vibration isolation

NASA Astrophysics Data System (ADS)

Li, Zhuoyuan; Sheng, Meiping; Wang, Minqing; Dong, Pengfei; Li, Bo; Chen, Hualing

2018-07-01

In this paper, a novel fabrication process of stacked dielectric elastomer actuator (SDEA) is developed based on casting process and elastomeric electrode. The so-fabricated SDEA benefits the advantages of homogenous and reproducible properties as well as little performance degradation after one-year use. A coupling model of SDEA is established by taking into consideration of the elastomeric electrode and the calculated results agree with the experiments. Based on the model, we attain the method to optimize the SDEA’s parameters. Finally, the SDEA is used as an isolator in active vibration isolation system to verify the feasibility in dynamic application. And the experiment results show a great prospect for SDEA in such application.

Linking Chemical Electron–Proton Transfer to Proton Pumping in Cytochrome c Oxidase: Broken-Symmetry DFT Exploration of Intermediates along the Catalytic Reaction Pathway of the Iron–Copper Dinuclear Complex

PubMed Central

2015-01-01

After a summary of the problem of coupling electron and proton transfer to proton pumping in cytochrome c oxidase, we present the results of our earlier and recent density functional theory calculations for the dinuclear Fe-a3–CuB reaction center in this enzyme. A specific catalytic reaction wheel diagram is constructed from the calculations, based on the structures and relative energies of the intermediate states of the reaction cycle. A larger family of tautomers/protonation states is generated compared to our earlier work, and a new lowest-energy pathway is proposed. The entire reaction cycle is calculated for the new smaller model (about 185–190 atoms), and two selected arcs of the wheel are chosen for calculations using a larger model (about 205 atoms). We compare the structural and redox energetics and protonation calculations with available experimental data. The reaction cycle map that we have built is positioned for further improvement and testing against experiment. PMID:24960612

Calculation of the structures, stabilities, and vibrational spectra of arsenites, thioarsenites and thioarsenates in aqueous solution

NASA Astrophysics Data System (ADS)

Tossell, J. A.; Zimmermann, M. D.

2008-11-01

Structures, stabilities and vibrational spectra have been calculated using molecular quantum mechanical methods for As(OH) 3, AsO(OH) 3, As(SH) 3, AsS(SH) 3 and their conjugate bases and for several species with partial substitution of S for O. Properties for the neutral gas-phase molecules are calculated with state-of-the-art methods which yield As sbnd L distances within 0. 01 Å and As sbnd L stretching frequencies within 10 cm -1 of experiment. Similar accuracy is obtained for neutral molecules in solution using a polarizable continuum model (PCM). For monoanions such as AsO(OH)2- and AsS(SH)2-1 frequencies can be calculated to within 20 cm -1 of experiment using the polarizable continuum model. Multiply charged anions remain a challenge for accurate frequency calculations, but we have obtained results within the PCM model which at least semiquantitatively reproduce the available data. This allows us to assign the controversial features D, E and F in the Raman data of (Wood S. A., Tait C. D. and Janecky D. R. (2002) A Raman spectroscopic study of arsenite and thioarsenite species in aqueous solution at 25 °C. Geochem. Trans. 3, 31-39). To help in the assignment of the arsenic sulfide spectra we have also calculated energetics for the oxidation of As(III) to As(V) compounds by polysulfides, disproportionation of As(III) compounds and for the dissociation of the oxo- and thio-acids. We have determined that As(III) oxyacids can be transformed to thioacids which can in turn be oxidized to As(V) sulfides by polysulfides and that the p Ka1s of the acids involved can be ordered as follows: AsS(SH) 3 < As(SH) 3 < AsO(OH) 3 < As(OH) 3 in order of increasing p Ka1. We have also established from the calculated energies that the most stable form of the As(III) oxyacid in acidic aqueous solution is indeed As(OH) 3, consistent with previous assignments.

Bridging experiment and theory: A template for unifying NMR data and electronic structure calculations

DOE PAGES

Brown, David M. L.; Cho, Herman; de Jong, Wibe A.

2016-02-09

Here, the testing of theoretical models with experimental data is an integral part of the scientific method, and a logical place to search for new ways of stimulating scientific productivity. Often experiment/theory comparisons may be viewed as a workflow comprised of well-defined, rote operations distributed over several distinct computers, as exemplified by the way in which predictions from electronic structure theories are evaluated with results from spectroscopic experiments. For workflows such as this, which may be laborious and time consuming to perform manually, software that could orchestrate the operations and transfer results between computers in a seamless and automated fashionmore » would offer major efficiency gains. Such tools also promise to alter how researchers interact with data outside their field of specialization by, e.g., making raw experimental results more accessible to theorists, and the outputs of theoretical calculations more readily comprehended by experimentalists.« less

Bridging experiment and theory: A template for unifying NMR data and electronic structure calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brown, David M. L.; Cho, Herman; de Jong, Wibe A.

Here, the testing of theoretical models with experimental data is an integral part of the scientific method, and a logical place to search for new ways of stimulating scientific productivity. Often experiment/theory comparisons may be viewed as a workflow comprised of well-defined, rote operations distributed over several distinct computers, as exemplified by the way in which predictions from electronic structure theories are evaluated with results from spectroscopic experiments. For workflows such as this, which may be laborious and time consuming to perform manually, software that could orchestrate the operations and transfer results between computers in a seamless and automated fashionmore » would offer major efficiency gains. Such tools also promise to alter how researchers interact with data outside their field of specialization by, e.g., making raw experimental results more accessible to theorists, and the outputs of theoretical calculations more readily comprehended by experimentalists.« less

Measurement of gamma-ray production from thermal neutron capture on gadolinium for neutrino experiments

NASA Astrophysics Data System (ADS)

Yano, Takatomi; 2012B0025 Collaboration; 2014B0126 Collaboration

2017-02-01

Recently, several scientific applications of gadolinium are found in neutrino physics experiments. Gadolinium-157 is the nucleus, which has the largest thermal neutron capture cross-section among all stable nuclei. Gadolinium-155 also has the large cross-section. These neutron capture reactions provide the gamma-ray cascade with the total energy of about 8 MeV. This reaction is applied for several neutrino experiments, e.g. reactor neutrino experiments and Gd doped large water Cherenkov detector experiments, to recognize inverse-beta-decay reaction. A good Gd(n,γ) simulation model is needed to evaluate the detection efficiency of the neutron capture reaction, i.e. the efficiency of IBD detection. In this presentation, we will report the development and study status of a Gd(n,γ) calculation model and comparison with our experimental data taken at ANNRI/MLF beam line, J-PARC.

An evaluation of the Johnson-Cook model to simulate puncture of 7075 aluminum plates.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Corona, Edmundo; Orient, George Edgar

The objective of this project was to evaluate the use of the Johnson-Cook strength and failure models in an adiabatic finite element model to simulate the puncture of 7075- T651 aluminum plates that were studied as part of an ASC L2 milestone by Corona et al (2012). The Johnson-Cook model parameters were determined from material test data. The results show a marked improvement, in particular in the calculated threshold velocity between no puncture and puncture, over those obtained in 2012. The threshold velocity calculated using a baseline model is just 4% higher than the mean value determined from experiment, inmore » contrast to 60% in the 2012 predictions. Sensitivity studies showed that the threshold velocity predictions were improved by calibrating the relations between the equivalent plastic strain at failure and stress triaxiality, strain rate and temperature, as well as by the inclusion of adiabatic heating.« less

Role of Turbulent Prandtl Number on Heat Flux at Hypersonic Mach Numbers

NASA Technical Reports Server (NTRS)

Xiao, X.; Edwards, J. R.; Hassan, H. A.; Gaffney, R. L., Jr.

2007-01-01

A new turbulence model suited for calculating the turbulent Prandtl number as part of the solution is presented. The model is based on a set of two equations: one governing the variance of the enthalpy and the other governing its dissipation rate. These equations were derived from the exact energy equation and thus take into consideration compressibility and dissipation terms. The model is used to study two cases involving shock wave/boundary layer interaction at Mach 9.22 and Mach 5.0. In general, heat transfer prediction showed great improvement over traditional turbulence models where the turbulent Prandtl number is assumed constant. It is concluded that using a model that calculates the turbulent Prandtl number as part of the solution is the key to bridging the gap between theory and experiment for flows dominated by shock wave/boundary layer interactions.

Surface tension and modeling of cellular intercalation during zebrafish gastrulation.

PubMed

Calmelet, Colette; Sepich, Diane

2010-04-01

In this paper we discuss a model of zebrafish embryo notochord development based on the effect of surface tension of cells at the boundaries. We study the process of interaction of mesodermal cells at the boundaries due to adhesion and cortical tension, resulting in cellular intercalation. From in vivo experiments, we obtain cell outlines of time-lapse images of cell movements during zebrafish embryo development. Using Cellular Potts Model, we calculate the total surface energy of the system of cells at different time intervals at cell contacts. We analyze the variations of total energy depending on nature of cell contacts. We demonstrate that our model can be viable by calculating the total surface energy value for experimentally observed configurations of cells and showing that in our model these configurations correspond to a decrease in total energy values in both two and three dimensions.

Infrared radiation scene generation of stars and planets in celestial background

NASA Astrophysics Data System (ADS)

Guo, Feng; Hong, Yaohui; Xu, Xiaojian

2014-10-01

An infrared (IR) radiation generation model of stars and planets in celestial background is proposed in this paper. Cohen's spectral template1 is modified for high spectral resolution and accuracy. Based on the improved spectral template for stars and the blackbody assumption for planets, an IR radiation model is developed which is able to generate the celestial IR background for stars and planets appearing in sensor's field of view (FOV) for specified observing date and time, location, viewpoint and spectral band over 1.2μm ~ 35μm. In the current model, the initial locations of stars are calculated based on midcourse space experiment (MSX) IR astronomical catalogue (MSX-IRAC) 2 , while the initial locations of planets are calculated using secular variations of the planetary orbits (VSOP) theory. Simulation results show that the new IR radiation model has higher resolution and accuracy than common model.

Role of Turbulent Prandtl Number on Heat Flux at Hypersonic Mach Numbers

NASA Technical Reports Server (NTRS)

Gaffney, R. L., Jr.; Xiao, X.; Edwards, J. R.; Hassan, H. A.

2005-01-01

A new turbulence model suited for calculating the turbulent Prandtl number as part of the solution is presented. The model is based on a set of two equations: one governing the variance of the enthalpy and the other governing its dissipation rate. These equations were derived from the exact energy equation and thus take into consideration compressibility and dissipation terms. The model is used to study two cases involving shock wave/boundary layer interaction at Mach 9.22 and Mach 5.0. In general, heat transfer prediction showed great improvement over traditional turbulence models where the turbulent Prandtl number is assumed constant. It is concluded that using a model that calculates the turbulent Prandtl number as part of the solution is the key to bridging the gap between theory and experiment for flows dominated by shock wave/boundary layer interactions.

Wind turbine rotor simulation using the actuator disk and actuator line methods

NASA Astrophysics Data System (ADS)

Tzimas, M.; Prospathopoulos, J.

2016-09-01

The present paper focuses on wind turbine rotor modeling for loads and wake flow prediction. Two steady-state models based on the actuator disk approach are considered, using either a uniform thrust or a blade element momentum calculation of the wind turbine loads. A third model is based on the unsteady-state actuator line approach. Predictions are compared with measurements in wind tunnel experiments and in atmospheric environment and the capabilities and weaknesses of the different models are addressed.

A theoretical model of grain boundary self-diffusion in metals with phase transitions (case study into titanium and zirconium)

NASA Astrophysics Data System (ADS)

Semenycheva, Alexandra V.; Chuvil'deev, Vladimir N.; Nokhrin, Aleksey V.

2018-05-01

The paper offers a model describing the process of grain boundary self-diffusion in metals with phase transitions in the solid state. The model is based on ideas and approaches found in the theory of non-equilibrium grain boundaries. The range of application of basic relations contained in this theory is shown to expand, as they can be used to calculate the parameters of grain boundary self-diffusion in high-temperature and low-temperature phases of metals with a phase transition. The model constructed is used to calculate grain boundary self-diffusion activation energy in titanium and zirconium and an explanation is provided as to their abnormally low values in the low-temperature phase. The values of grain boundary self-diffusion activation energy are in good agreement with the experiment.

Second-harmonic generation and theoretical studies of protonation at the water/α-TiO 2 (1 1 0) interface

NASA Astrophysics Data System (ADS)

Fitts, Jeffrey P.; Machesky, Michael L.; Wesolowski, David J.; Shang, Xiaoming; Kubicki, James D.; Flynn, George W.; Heinz, Tony F.; Eisenthal, Kenneth B.

2005-08-01

The pH of zero net surface charge (pH pzc) of the α-TiO 2 (1 1 0) surface was characterized using second-harmonic generation (SHG) spectroscopy. The SHG response was monitored during a series of pH titrations conducted at three NaNO 3 concentrations. The measured pH pzc is compared with a pH pzc value calculated using the revised MUltiSIte Complexation (MUSIC) model of surface oxygen protonation. MUSIC model input parameters were independently derived from ab initio calculations of relaxed surface bond lengths for a hydrated surface. Model (pH pzc 4.76) and experiment (pH pzc 4.8 ± 0.3) agreement establishes the incorporation of independently derived structural parameters into predictive models of oxide surface reactivity.

Harmonics analysis of the ITER poloidal field converter based on a piecewise method

NASA Astrophysics Data System (ADS)

Xudong, WANG; Liuwei, XU; Peng, FU; Ji, LI; Yanan, WU

2017-12-01

Poloidal field (PF) converters provide controlled DC voltage and current to PF coils. The many harmonics generated by the PF converter flow into the power grid and seriously affect power systems and electric equipment. Due to the complexity of the system, the traditional integral operation in Fourier analysis is complicated and inaccurate. This paper presents a piecewise method to calculate the harmonics of the ITER PF converter. The relationship between the grid input current and the DC output current of the ITER PF converter is deduced. The grid current is decomposed into the sum of some simple functions. By calculating simple function harmonics based on the piecewise method, the harmonics of the PF converter under different operation modes are obtained. In order to examine the validity of the method, a simulation model is established based on Matlab/Simulink and a relevant experiment is implemented in the ITER PF integration test platform. Comparative results are given. The calculated results are found to be consistent with simulation and experiment. The piecewise method is proved correct and valid for calculating the system harmonics.

Electron impact excitation of the n = 2 to n = 3 transition in atomic hydrogen near threshold

NASA Astrophysics Data System (ADS)

Hata, J.; Morgan, L. A.; McDowell, M. R. C.

1980-06-01

Close-coupling calculations of electron impact excitation of the n = 2 to n = 3 transition of atomic hydrogen at energies below the n = 4 threshold are presented. The algebraic variational close-coupling code of Morgan (1980) with an eighteen-state basis was used to obtain cross sections at eight impact energies from 2.04 to 2.45 eV, and calculations in a six-state close-coupling model were compared with the six-state calculations of Burke et al. (1967). The six-state values are found to be in satisfactory agreement with the exception of the singlet contribution to the 2s-3s transition. Near the n = 3 threshold the cross section obtained in the full calculation is found to be almost a factor of 2 lower than that predicted by Johnson (1972), thus explaining in part the discrepancy between Johnson's results and experiments on hydrogen plasmas. Estimates of rate coefficients based on the cross sections and assuming a Maxwellian velocity distribution, however, are shown to remain in disagreement with experiment.

Visualization of Radiation Environment on Mars: Assessment with MARIE Measurements

NASA Technical Reports Server (NTRS)

Saganti, P.; Cucinotta, F.; Zeitlin, C.; Cleghorn, T.; Flanders, J.; Riman, F.; Hu, X.; Pinsky, L.; Lee, K.; Anderson, V.;

Host model uncertainties in aerosol radiative forcing estimates: results from the AeroCom prescribed intercomparison study

NASA Astrophysics Data System (ADS)

Stier, P.; Schutgens, N. A. J.; Bian, H.; Boucher, O.; Chin, M.; Ghan, S.; Huneeus, N.; Kinne, S.; Lin, G.; Myhre, G.; Penner, J. E.; Randles, C.; Samset, B.; Schulz, M.; Yu, H.; Zhou, C.

2012-09-01

Simulated multi-model "diversity" in aerosol direct radiative forcing estimates is often perceived as measure of aerosol uncertainty. However, current models used for aerosol radiative forcing calculations vary considerably in model components relevant for forcing calculations and the associated "host-model uncertainties" are generally convoluted with the actual aerosol uncertainty. In this AeroCom Prescribed intercomparison study we systematically isolate and quantify host model uncertainties on aerosol forcing experiments through prescription of identical aerosol radiative properties in nine participating models. Even with prescribed aerosol radiative properties, simulated clear-sky and all-sky aerosol radiative forcings show significant diversity. For a purely scattering case with globally constant optical depth of 0.2, the global-mean all-sky top-of-atmosphere radiative forcing is -4.51 W m-2 and the inter-model standard deviation is 0.70 W m-2, corresponding to a relative standard deviation of 15%. For a case with partially absorbing aerosol with an aerosol optical depth of 0.2 and single scattering albedo of 0.8, the forcing changes to 1.26 W m-2, and the standard deviation increases to 1.21 W m-2, corresponding to a significant relative standard deviation of 96%. However, the top-of-atmosphere forcing variability owing to absorption is low, with relative standard deviations of 9% clear-sky and 12% all-sky. Scaling the forcing standard deviation for a purely scattering case to match the sulfate radiative forcing in the AeroCom Direct Effect experiment, demonstrates that host model uncertainties could explain about half of the overall sulfate forcing diversity of 0.13 W m-2 in the AeroCom Direct Radiative Effect experiment. Host model errors in aerosol radiative forcing are largest in regions of uncertain host model components, such as stratocumulus cloud decks or areas with poorly constrained surface albedos, such as sea ice. Our results demonstrate that host model uncertainties are an important component of aerosol forcing uncertainty that require further attention.

Investigation of Aggregates as a Model for Titan's Aerosols Using Microwave Analog Experiments and Radiative Transfer Theory

NASA Astrophysics Data System (ADS)

Thomas-Osip, J. E.; Gustafson, B. Å. S.

1996-09-01

It has been suggested that the aerosols in the atmosphere of Titan have an aggregate morphology (Bar-Nun et al., 1988: West and Smith, 1991). Previous studies were based on formulations of the Discrete Dipole Approximation to calculate the single scattering properties of such aggregates. These studies were limited in the size of the individual spheres and total size of the aggregate. We present microwave to light analog scattering measurements and radiative transfer calculations for aggregates of 250-500 individual spheres near the Raleigh size limit in a plane parallel atmosphere. The advantages of using microwave analog experiments include the possibility of investigating a broad range of particle sizes and morphologies.

Torsion effect of swing frame on the measurement of horizontal two-plane balancing machine

NASA Astrophysics Data System (ADS)

Wang, Qiuxiao; Wang, Dequan; He, Bin; Jiang, Pan; Wu, Zhaofu; Fu, Xiaoyan

2017-03-01

In this paper, the vibration model of swing frame of two-plane balancing machine is established to calculate the vibration center position of swing frame first. The torsional stiffness formula of spring plate twisting around the vibration center is then deduced by using superposition principle. Finally, the dynamic balancing experiments prove the irrationality of A-B-C algorithm which ignores the torsion effect, and show that the torsional stiffness deduced by experiments is consistent with the torsional stiffness calculated by theory. The experimental datas show the influence of the torsion effect of swing frame on the separation ratio of sided balancing machines, which reveals the sources of measurement error and assesses the application scope of A-B-C algorithm.

Towards first-principles calculation of electronic excitations in the ring of the protein-bound bacteriochlorophylls

NASA Astrophysics Data System (ADS)

Polyakov, Igor V.; Khrenova, Maria G.; Moskovsky, Alexander A.; Shabanov, Boris M.; Nemukhin, Alexander V.

2018-04-01

Modeling electronic excitation of bacteriochlorophyll (BChl) molecules in light-harvesting (LH) antennae from photosynthetic centers presents a challenge for the quantum theory. We report on a quantum chemical study of the ring of 32 BChl molecules from the bacterial core complex LH1-RC. Diagonal and off-diagonal elements of the excitonic Hamiltonian matrices are estimated in quantum chemical calculations of relevant fragments using the TD-DFT and CIS approaches. The deviation of the computed excitation energy of this BChl system from the experimental data related to the Qy band maximum of this LH1-RC complex is about 0.2 eV. We demonstrate that corrections due to improvement in modeling of an individual BChl molecule and due to contributions from the protein environment are in the range of the obtained discrepancy between theory and experiment. Differences between results of the excitonic model and direct quantum chemical calculations of BChl aggregates fall in the same range.

A model relating radiated power and impurity concentrations during Ne, N and Ar injection in Tore Supra

NASA Astrophysics Data System (ADS)

Hogan, J.; Demichelis, C.; Monier-Garbet, P.; Guirlet, R.; Hess, W.; Schunke, B.

2000-10-01

A model combining the MIST (core symmetric) and BBQ (SOL asymmetric) codes is used to study the relation between impurity density and radiated power for representative cases from Tore Supra experiments on strong radiation regimes using the ergodic divertor. Transport predictions of external radiation are compared with observation to estimate the absolute impurity density. BBQ provides the incoming distribution of recycling impurity charge states for the radial transport calculation. The shots studied use the ergodic divertor and high ICRH power. Power is first applied and then the extrinsic impurity (Ne, N or Ar) is injected. Separate time dependent intrinsic (C and O) impurity transport calculations match radiation levels before and during the high power and impurity injection phases. Empirical diffusivities are sought to reproduce the UV (CV R, I lines), CVI Lya, OVIII Lya, Zeff, and horizontal bolometer data. The model has been used to calculate the relative radiative efficiency (radiated power / extrinsically contributed electron) for the sample database.

Thermodynamic Modeling of Ag-Ni System Combining Experiments and Molecular Dynamic Simulation

NASA Astrophysics Data System (ADS)

Rajkumar, V. B.; Chen, Sinn-wen

2017-04-01

Ag-Ni is a simple and important system with immiscible liquids and (Ag,Ni) phases. Previously, this system has been thermodynamically modeled utilizing certain thermochemical and phase equilibria information based on conjecture. An attempt is made in this study to determine the missing information which are difficult to measure experimentally. The boundaries of the liquid miscibility gap at high temperatures are determined using a pyrometer. The temperature of the liquid ⇌ (Ag) + (Ni) eutectic reaction is measured using differential thermal analysis. Tie-lines of the Ag-Ni system at 1023 K and 1473 K are measured using a conventional metallurgical method. The enthalpy of mixing of the liquid at 1773 K and the (Ag,Ni) at 973 K is calculated by molecular dynamics simulation using a large-scale atomic/molecular massively parallel simulator. These results along with literature information are used to model the Gibbs energy of the liquid and (Ag,Ni) by a calculation of phase diagrams approach, and the Ag-Ni phase diagram is then calculated.

The Relaxation Matrix for Symmetric Tops with Inversion Symmetry. II; Line Mixing Effects in the V1 Band of NH3

NASA Technical Reports Server (NTRS)

Boulet, C.; Ma, Q.

2016-01-01

Line mixing effects have been calculated in the ?1 parallel band of self-broadened NH3. The theoretical approach is an extension of a semi-classical model to symmetric-top molecules with inversion symmetry developed in the companion paper [Q. Ma and C. Boulet, J. Chem. Phys. 144, 224303 (2016)]. This model takes into account line coupling effects and hence enables the calculation of the entire relaxation matrix. A detailed analysis of the various coupling mechanisms is carried out for Q and R inversion doublets. The model has been applied to the calculation of the shape of the Q branch and of some R manifolds for which an obvious signature of line mixing effects has been experimentally demonstrated. Comparisons with measurements show that the present formalism leads to an accurate prediction of the available experimental line shapes. Discrepancies between the experimental and theoretical sets of first order mixing parameters are discussed as well as some extensions of both theory and experiment.

Calibration of Predictor Models Using Multiple Validation Experiments

NASA Technical Reports Server (NTRS)

Crespo, Luis G.; Kenny, Sean P.; Giesy, Daniel P.

2015-01-01

This paper presents a framework for calibrating computational models using data from several and possibly dissimilar validation experiments. The offset between model predictions and observations, which might be caused by measurement noise, model-form uncertainty, and numerical error, drives the process by which uncertainty in the models parameters is characterized. The resulting description of uncertainty along with the computational model constitute a predictor model. Two types of predictor models are studied: Interval Predictor Models (IPMs) and Random Predictor Models (RPMs). IPMs use sets to characterize uncertainty, whereas RPMs use random vectors. The propagation of a set through a model makes the response an interval valued function of the state, whereas the propagation of a random vector yields a random process. Optimization-based strategies for calculating both types of predictor models are proposed. Whereas the formulations used to calculate IPMs target solutions leading to the interval value function of minimal spread containing all observations, those for RPMs seek to maximize the models' ability to reproduce the distribution of observations. Regarding RPMs, we choose a structure for the random vector (i.e., the assignment of probability to points in the parameter space) solely dependent on the prediction error. As such, the probabilistic description of uncertainty is not a subjective assignment of belief, nor is it expected to asymptotically converge to a fixed value, but instead it casts the model's ability to reproduce the experimental data. This framework enables evaluating the spread and distribution of the predicted response of target applications depending on the same parameters beyond the validation domain.

Simulation of breaking waves using the high-order spectral method with laboratory experiments: wave-breaking energy dissipation

NASA Astrophysics Data System (ADS)

Seiffert, Betsy R.; Ducrozet, Guillaume

2018-01-01

We examine the implementation of a wave-breaking mechanism into a nonlinear potential flow solver. The success of the mechanism will be studied by implementing it into the numerical model HOS-NWT, which is a computationally efficient, open source code that solves for the free surface in a numerical wave tank using the high-order spectral (HOS) method. Once the breaking mechanism is validated, it can be implemented into other nonlinear potential flow models. To solve for wave-breaking, first a wave-breaking onset parameter is identified, and then a method for computing wave-breaking associated energy loss is determined. Wave-breaking onset is calculated using a breaking criteria introduced by Barthelemy et al. (J Fluid Mech https://arxiv.org/pdf/1508.06002.pdf, submitted) and validated with the experiments of Saket et al. (J Fluid Mech 811:642-658, 2017). Wave-breaking energy dissipation is calculated by adding a viscous diffusion term computed using an eddy viscosity parameter introduced by Tian et al. (Phys Fluids 20(6): 066,604, 2008, Phys Fluids 24(3), 2012), which is estimated based on the pre-breaking wave geometry. A set of two-dimensional experiments is conducted to validate the implemented wave breaking mechanism at a large scale. Breaking waves are generated by using traditional methods of evolution of focused waves and modulational instability, as well as irregular breaking waves with a range of primary frequencies, providing a wide range of breaking conditions to validate the solver. Furthermore, adjustments are made to the method of application and coefficient of the viscous diffusion term with negligible difference, supporting the robustness of the eddy viscosity parameter. The model is able to accurately predict surface elevation and corresponding frequency/amplitude spectrum, as well as energy dissipation when compared with the experimental measurements. This suggests the model is capable of calculating wave-breaking onset and energy dissipation successfully for a wide range of breaking conditions. The model is also able to successfully calculate the transfer of energy between frequencies due to wave focusing and wave breaking. This study is limited to unidirectional waves but provides a valuable basis for future application of the wave-breaking model to a multidirectional wave field. By including parameters for removing energy due to wave-breaking into a nonlinear potential flow solver, the risk of developing numerical instabilities due to an overturning wave is decreased, thereby increasing the application range of the model, including calculating more extreme sea states. A computationally efficient and accurate model for the generation of a nonlinear random wave field is useful for predicting the dynamic response of offshore vessels and marine renewable energy devices, predicting loads on marine structures, and in the study of open ocean wave generation and propagation in a realistic environment.

Comparisons of CTH simulations with measured wave profiles for simple flyer plate experiments

DOE PAGES

Thomas, S. A.; Veeser, L. R.; Turley, W. D.; ...

2016-06-13

We conducted detailed 2-dimensional hydrodynamics calculations to assess the quality of simulations commonly used to design and analyze simple shock compression experiments. Such simple shock experiments also contain data where dynamic properties of materials are integrated together. We wished to assess how well the chosen computer hydrodynamic code could do at capturing both the simple parts of the experiments and the integral parts. We began with very simple shock experiments, in which we examined the effects of the equation of state and the compressional and tensile strength models. We increased complexity to include spallation in copper and iron and amore » solid-solid phase transformation in iron to assess the quality of the damage and phase transformation simulations. For experiments with a window, the response of both the sample and the window are integrated together, providing a good test of the material models. While CTH physics models are not perfect and do not reproduce all experimental details well, we find the models are useful; the simulations are adequate for understanding much of the dynamic process and for planning experiments. However, higher complexity in the simulations, such as adding in spall, led to greater differences between simulation and experiment. Lastly, this comparison of simulation to experiment may help guide future development of hydrodynamics codes so that they better capture the underlying physics.« less

Meteorological surface conditions at Kohnen Station, Antarctica

NASA Astrophysics Data System (ADS)

van As, D.; van den Broeke, M. R.

2003-04-01

Only a few detailed meteorological experiments have been performed in the higher regions of the Antarctic ice sheet. This contribution will describe part of such an experiment and its outcome, performed at Kohnen Station (75.00 S, 0.07 E, 2892 m asl.) in the Antarctic summer of 2001-'02. Results from this experiment are to benefit the interpretation of the ice core presently being drilled at this location. Surface conditions in the 40 day period of measurements varied from typically stable to extraordinarily warm and windy. First we focus on the surface energy balance during this summer period. A model with only a few input parameters is used to combine measured net radiation with calculated heat fluxes to iteratively search for a surface temperature for which all components balance out. Calculated components are compared with measurements. In time this model will be functional for weather stations at different locations. Despite the high albedo (0.82 - 0.92) the net shortwave radiation is the largest component at the surface, contributing a maximum of 100 W/m2. Surprisingly small is the latent heat flux, in fair weather no more than a few W/m2. In general the calculations agree well with the measurements. A shallow convective layer developed in the daytime by the sensible heat flux is confirmed by balloon measurements. Linking the surface conditions to measurements outside of the surface layer we find little correlation, as to be expected.

Reflexion on linear regression trip production modelling method for ensuring good model quality

NASA Astrophysics Data System (ADS)

Suprayitno, Hitapriya; Ratnasari, Vita

2017-11-01

Transport Modelling is important. For certain cases, the conventional model still has to be used, in which having a good trip production model is capital. A good model can only be obtained from a good sample. Two of the basic principles of a good sampling is having a sample capable to represent the population characteristics and capable to produce an acceptable error at a certain confidence level. It seems that this principle is not yet quite understood and used in trip production modeling. Therefore, investigating the Trip Production Modelling practice in Indonesia and try to formulate a better modeling method for ensuring the Model Quality is necessary. This research result is presented as follows. Statistics knows a method to calculate span of prediction value at a certain confidence level for linear regression, which is called Confidence Interval of Predicted Value. The common modeling practice uses R2 as the principal quality measure, the sampling practice varies and not always conform to the sampling principles. An experiment indicates that small sample is already capable to give excellent R2 value and sample composition can significantly change the model. Hence, good R2 value, in fact, does not always mean good model quality. These lead to three basic ideas for ensuring good model quality, i.e. reformulating quality measure, calculation procedure, and sampling method. A quality measure is defined as having a good R2 value and a good Confidence Interval of Predicted Value. Calculation procedure must incorporate statistical calculation method and appropriate statistical tests needed. A good sampling method must incorporate random well distributed stratified sampling with a certain minimum number of samples. These three ideas need to be more developed and tested.

Relating Ab Initio Mechanical Behavior of Intergranular Glassy Films in Γ-Si3N4 to Continuum Scales

NASA Astrophysics Data System (ADS)

Ouyang, L.; Chen, J.; Ching, W.; Misra, A.

2006-05-01

Nanometer thin intergranular glassy films (IGFs) form in polycrystalline ceramics during sintering at high temperatures. The structure and properties of these IGFs are significantly changed by doping with rare earth elements. We have performed highly accurate large-scale ab initio calculations of the mechanical properties of both undoped and Yittria doped (Y-IGF) model by theoretical uniaxial tensile experiments. Uniaxial strain was applied by incrementally stretching the super cell in one direction, while the other two dimensions were kept constant. At each strain, all atoms in the model were fully relaxed using Vienna Ab initio Simulation Package VASP. The relaxed model at a given strain serves as the starting position for the next increment of strain. This process is carried on until the total energy (TE) and stress data show that the "sample" is fully fractured. Interesting differences are seen between the stress-strain response of undoped and Y-doped models. For the undoped model, the stress-strain behavior indicates that the initial atomic structure of the IGF is such that there is negligible coupling between the x- and the y-z directions. However, once the behavior becomes non- linear the lateral stresses increase, indicating that the atomic structure evolves with loading [1]. To relate the ab initio calculations to the continuum scales we analyze the atomic-scale deformation field under this uniaxial loading [1]. The applied strain in the x-direction is mostly accommodated by the IGF part of the model and the crystalline part experiences almost negligible strain. As the overall strain on the sample is incrementally increased, the local strain field evolves such that locations proximal to the softer spots attract higher strains. As the load progresses, the strain concentration spots coalesce and eventually form persistent strain localization zone across the IGF. The deformation pattern obtained through ab initio calculations indicates that it is possible to construct discrete grain-scale models that may be used to bridge these calculations to the continuum scale for finite element analysis. Reference: 1. J. Chen, L. Ouyang, P. Rulis, A. Misra, W. Y. Ching, Phys. Rev. Lett. 95, 256103 (2005)

Three-dimensional modeling of flow through fractured tuff at Fran Ridge

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eaton, R.R.; Ho, C.K.; Glass, RJ.

1996-09-01

Numerical studies have been made of an infiltration experiment at Fran Ridge using the TOUGH2 code to aid in the selection of computational models for performance assessment. The exercise investigates the capabilities of TOUGH2 to model transient flows through highly fractured tuff and provides a possible means of calibration. Two distinctly different conceptual models were used in the TOUGH2 code, the dual permeability model and the equivalent continuum model. The infiltration test modeled involved the infiltration of dyed ponded water for 36 minutes. The 205 gallon infiltration of water observed in the experiment was subsequently modeled using measured Fran Ridgemore » fracture frequencies, and a specified fracture aperture of 285 {micro}m. The dual permeability formulation predicted considerable infiltration along the fracture network, which was in agreement with the experimental observations. As expected, al fracture penetration of the infiltrating water was calculated using the equivalent continuum model, thus demonstrating that this model is not appropriate for modeling the highly transient experiment. It is therefore recommended that the dual permeability model be given priority when computing high-flux infiltration for use in performance assessment studies.« less

Three-dimensional modeling of flow through fractured tuff at Fran Ridge

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eaton, R.R.; Ho, C.K.; Glass, R.J.

1996-01-01

Numerical studies have been made of an infiltration experiment at Fran Ridge using the TOUGH2 code to aid in the selection of computational models for performance assessment. The exercise investigates the capabilities of TOUGH2 to model transient flows through highly fractured tuff and provides a possible means of calibration. Two distinctly different conceptual models were used in the TOUGH2 code, the dual permeability model and the equivalent continuum model. The infiltration test modeled involved the infiltration of dyed ponded water for 36 minutes. The 205 gallon filtration of water observed in the experiment was subsequently modeled using measured Fran Ridgemore » fracture frequencies, and a specified fracture aperture of 285 {mu}m. The dual permeability formulation predicted considerable infiltration along the fracture network, which was in agreement with the experimental observations. As expected, minimal fracture penetration of the infiltrating water was calculated using the equivalent continuum model, thus demonstrating that this model is not appropriate for modeling the highly transient experiment. It is therefore recommended that the dual permeability model be given priority when computing high-flux infiltration for use in performance assessment studies.« less

Hydraulic parameters in eroding rills and their influence on detachment processes

NASA Astrophysics Data System (ADS)

Wirtz, Stefan; Seeger, Manuel; Zell, Andreas; Wagner, Christian; Wengel, René; Ries, Johannes B.

2010-05-01

In many experiments as well in laboratory as in field experiments the correlations between the detachment rate and different hydraulic parameters are calculated. The used parameters are water depth, runoff, shear stress, unit length shear force, stream power, Reynolds- and Froude number. The investigations show even contradictory results. In most soil erosion models like the WEPP model, the shear stress is used to predict soil detachment rates. But in none of the WEPP datasets, the shear stress showed the best correlation to the detachment rate. In this poster we present the results of several rill experiments in Andalusia from 2008 and 2009. With the used method, it is possible to measure the needed factors to calculate the mentioned parameters. Water depth is measured by an ultrasonic sensor, the runoff values are calculated by combining flow velocity and flow diameter. The parameters wetted perimeter, flow diameter and hydraulic radius can be calculated from the measured rill cross sections and the measured water levels. In the sample density values, needed for calculation of shear stress, unit length shear force and stream power, the sediment concentration and the grain density are are considered. The viscosity of the samples was measured with a rheometer. The result of this measurements shows, that there is a very high linear correlation (R² = 0.92) between sediment concentration and the dynamic viscosity. The viscosity seems to be an important factor but it is only used in the Reynolds-number-equation, in other equations it is neglected. But the viscosity value increases with increasing sediment concentration and hence the influence also increases and the in multiclications negiligible viscosity value of 1 only counts for clear water. The correlations between shear stress, unit length shear force and stream power at the x-axis and the detachment rate at the ordinate show, that there is not one fixed parameter that always displays the best correlation to the detachment rate. The best hit does not change from one experiment to another, it changes from one measuring point to another. Different processes in rill erosion are responsible for the changing correlations. In some cases no one of the parameters shows an acceptable correlation to the soil detachment, because these factors describe fluvial processes. Our experiments show, that not the fluvial processes cause the main sediment procduction in the rills, but bank failure or knickpoint and headcut retreat and these processes are more gravitative than fluvial. Another sediment producing process is the abrupt spill over of plunge pools, a process not realy fluvial and not realy gravitativ. In some experiments, the highest sediment concentrations were measured at the slowly flowing waterfront that only transports the loose material. But all these processes are not considered in soil erosion models. Hence, hydraulic parameters alone are not sufficient to predict detachment rates. They cover the fluvial incising in the rill's bottom, but the main sediment sources are not considered satisying in its equations.

Application of the SCALE TSUNAMI Tools for the Validation of Criticality Safety Calculations Involving 233U

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mueller, Don; Rearden, Bradley T; Hollenbach, Daniel F

2009-02-01

The Radiochemical Development Facility at Oak Ridge National Laboratory has been storing solid materials containing 233U for decades. Preparations are under way to process these materials into a form that is inherently safe from a nuclear criticality safety perspective. This will be accomplished by down-blending the {sup 233}U materials with depleted or natural uranium. At the request of the U.S. Department of Energy, a study has been performed using the SCALE sensitivity and uncertainty analysis tools to demonstrate how these tools could be used to validate nuclear criticality safety calculations of selected process and storage configurations. ISOTEK nuclear criticality safetymore » staff provided four models that are representative of the criticality safety calculations for which validation will be needed. The SCALE TSUNAMI-1D and TSUNAMI-3D sequences were used to generate energy-dependent k{sub eff} sensitivity profiles for each nuclide and reaction present in the four safety analysis models, also referred to as the applications, and in a large set of critical experiments. The SCALE TSUNAMI-IP module was used together with the sensitivity profiles and the cross-section uncertainty data contained in the SCALE covariance data files to propagate the cross-section uncertainties ({Delta}{sigma}/{sigma}) to k{sub eff} uncertainties ({Delta}k/k) for each application model. The SCALE TSUNAMI-IP module was also used to evaluate the similarity of each of the 672 critical experiments with each application. Results of the uncertainty analysis and similarity assessment are presented in this report. A total of 142 experiments were judged to be similar to application 1, and 68 experiments were judged to be similar to application 2. None of the 672 experiments were judged to be adequately similar to applications 3 and 4. Discussion of the uncertainty analysis and similarity assessment is provided for each of the four applications. Example upper subcritical limits (USLs) were generated for application 1 based on trending of the energy of average lethargy of neutrons causing fission, trending of the TSUNAMI similarity parameters, and use of data adjustment techniques.« less

A colored petri nets based workload evaluation model and its validation through Multi-Attribute Task Battery-II.

PubMed

Wang, Peng; Fang, Weining; Guo, Beiyuan

2017-04-01

This paper proposed a colored petri nets based workload evaluation model. A formal interpretation of workload was firstly introduced based on the process that reflection of petri nets components to task. A petri net based description of Multiple Resources theory was given by comprehending it from a new angle. A new application of VACP rating scales named V/A-C-P unit, and the definition of colored transitions were proposed to build a model of task process. The calculation of workload mainly has the following four steps: determine token's initial position and values; calculate the weight of directed arcs on the basis of the rules proposed; calculate workload from different transitions, and correct the influence of repetitive behaviors. Verify experiments were carried out based on Multi-Attribute Task Battery-II software. Our results show that there is a strong correlation between the model values and NASA -Task Load Index scores (r=0.9513). In addition, this method can also distinguish behavior characteristics between different people. Copyright © 2016 Elsevier Ltd. All rights reserved.

Perspectives on Computational Organic Chemistry

PubMed Central

Streitwieser, Andrew

2009-01-01

The author reviews how his early love for theoretical organic chemistry led to experimental research and the extended search for quantitative correlations between experiment and quantum calculations. The experimental work led to ion pair acidities of alkali-organic compounds and most recently to equilibria and reactions of lithium and cesium enolates in THF. This chemistry is now being modeled by ab initio calculations. An important consideration is the treatment of solvation in which coordination of the alkali cation with the ether solvent plays a major role. PMID:19518150

A numerical solution for thermoacoustic convection of fluids in low gravity

NASA Technical Reports Server (NTRS)

Spradley, L. W.; Bourgeois, S. V., Jr.; Fan, C.; Grodzka, P. G.

1973-01-01

A finite difference numerical technique for solving the differential equations which describe thermal convection of compressible fluids in low gravity are reported. Results of one-dimensional calculations are presented, and comparisons are made to previous solutions. The primary result presented is a one-dimensional radial model of the Apollo 14 heat flow and convection demonstration flight experiment. The numerical calculations show that thermally induced convective motion in a confined fluid can have significant effects on heat transfer in a low gravity environment.

A satellite technique for quantitatively mapping rainfall rates over the oceans

NASA Technical Reports Server (NTRS)

Wilheit, T. T.; Roa, M. S. V.; Chang, T. C.; Rodgers, E. B.; Theon, J. S.

1975-01-01

A theoretical model for calculating microwave radiative transfer in raining atmospheres is developed. These calculations are compared with microwave brightness temperatures at a wavelength of 1.55 cm measured on the Nimbus-5 satellite and rain rates derived from WSR-57 meteorological radar measurements. A specially designed ground based verification experiment was also performed wherein upward viewing microwave brightness temperature measurements at wavelengths of 1.55 cm and 0.81 cm were compared with directly measured rain rates.

The temperature dependence of inelastic light scattering from small particles for use in combustion diagnostic instrumentation

NASA Technical Reports Server (NTRS)

Cloud, Stanley D.

1987-01-01

A computer calculation of the expected angular distribution of coherent anti-Stokes Raman scattering (CARS) from micrometer size polystyrene spheres based on a Mie-type model, and a pilot experiment to test the feasibility of measuring CARS angular distributions from micrometer size polystyrene spheres by simply suspending them in water are discussed. The computer calculations predict a very interesting structure in the angular distributions that depends strongly on the size and relative refractive index of the spheres.

Modelling of Surfaces. Part 1: Monatomic Metallic Surfaces Using Equivalent Crystal Theory

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Ferrante, John; Rodriguez, Agustin M.

1994-01-01

We present a detailed description of equivalent crystal theory focusing on its application to the study of surface structure. While the emphasis is in the structure of the algorithm and its computational aspects, we also present a comprehensive discussion on the calculation of surface energies of metallic systems with equivalent crystal theory and other approaches. Our results are compared to experiment and other semiempirical as well as first-principles calculations for a variety of fcc and bcc metals.

FY 2016 Status Report on the Modeling of the M8 Calibration Series using MAMMOTH

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baker, Benjamin Allen; Ortensi, Javier; DeHart, Mark David

2016-09-01

This report provides a summary of the progress made towards validating the multi-physics reactor analysis application MAMMOTH using data from measurements performed at the Transient Reactor Test facility, TREAT. The work completed consists of a series of comparisons of TREAT element types (standard and control rod assemblies) in small geometries as well as slotted mini-cores to reference Monte Carlo simulations to ascertain the accuracy of cross section preparation techniques. After the successful completion of these smaller problems, a full core model of the half slotted core used in the M8 Calibration series was assembled. Full core MAMMOTH simulations were comparedmore » to Serpent reference calculations to assess the cross section preparation process for this larger configuration. As part of the validation process the M8 Calibration series included a steady state wire irradiation experiment and coupling factors for the experiment region. The shape of the power distribution obtained from the MAMMOTH simulation shows excellent agreement with the experiment. Larger differences were encountered in the calculation of the coupling factors, but there is also great uncertainty on how the experimental values were obtained. Future work will focus on resolving some of these differences.« less

Data Quality Control and Maintenance for the Qweak Experiment

NASA Astrophysics Data System (ADS)

Heiner, Nicholas; Spayde, Damon

2014-03-01

The Qweak collaboration seeks to quantify the weak charge of a proton through the analysis of the parity-violating electron asymmetry in elastic electron-proton scattering. The asymmetry is calculated by measuring how many electrons deflect from a hydrogen target at the chosen scattering angle for aligned and anti-aligned electron spins, then evaluating the difference between the numbers of deflections that occurred for both polarization states. The weak charge can then be extracted from this data. Knowing the weak charge will allow us to calculate the electroweak mixing angle for the particular Q2 value of the chosen electrons, which the Standard Model makes a firm prediction for. Any significant deviation from this prediction would be a prime indicator of the existence of physics beyond what the Standard Model describes. After the experiment was conducted at Jefferson Lab, collected data was stored within a MySQL database for further analysis. I will present an overview of the database and its functions as well as a demonstration of the quality checks and maintenance performed on the data itself. These checks include an analysis of errors occurring throughout the experiment, specifically data acquisition errors within the main detector array, and an analysis of data cuts.

Continuum and three-nucleon force effects on Be 9 energy levels

DOE Office of Scientific and Technical Information (OSTI.GOV)

Langhammer, Joachim; Navrátil, Petr; Quaglioni, Sofia

2015-02-05

In this paper, we extend the recently proposed ab initio no-core shell model with continuum to include three-nucleon (3N) interactions beyond the few-body domain. The extended approach allows for the assessment of effects of continuum degrees of freedom as well as of the 3N force in ab initio calculations of structure and reaction observables of p- and lower-sd-shell nuclei. As a first application we concentrate on energy levels of the 9Be system for which all excited states lie above the n- 8Be threshold. For all energy levels, the inclusion of the continuum significantly improves the agreement with experiment, which wasmore » an issue in standard no-core shell model calculations. Furthermore, we find the proper treatment of the continuum indispensable for reliable statements about the quality of the adopted 3N interaction from chiral effective field theory. Finally, in particular, we find the 1/2 + resonance energy, which is of astrophysical interest, in good agreement with experiment.« less

Nonequilibrium radiation behind a strong shock wave in CO 2-N 2

NASA Astrophysics Data System (ADS)

Rond, C.; Boubert, P.; Félio, J.-M.; Chikhaoui, A.

2007-11-01

This work presents experiments reproducing plasma re-entry for one trajectory point of a Martian mission. The typical facility to investigate such hypersonic flow is shock tube; here we used the free-piston shock tube TCM2. Measurements of radiative flux behind the shock wave are realized thanks to time-resolved emission spectroscopy which is calibrated in intensity. As CN violet system is the main radiator in near UV-visible range, we have focused our study on its spectrum. Moreover a physical model, based on a multi-temperature kinetic code and a radiative code, for calculation of non equilibrium radiation behind a shock wave is developed for CO 2-N 2-Ar mixtures. Comparisons between experiments and calculations show that standard kinetic models (Park, McKenzie) are inefficient to reproduce our experimental results. Therefore we propose new rate coefficients in particular for the dissociation of CO 2, showing the way towards a better description of the chemistry of the mixture.

Experimental studies of two-stage centrifugal dust concentrator

NASA Astrophysics Data System (ADS)

Vechkanova, M. V.; Fadin, Yu M.; Ovsyannikov, Yu G.

2018-03-01

The article presents data of experimental results of two-stage centrifugal dust concentrator, describes its design, and shows the development of a method of engineering calculation and laboratory investigations. For the experiments, the authors used quartz, ceramic dust and slag. Experimental dispersion analysis of dust particles was obtained by sedimentation method. To build a mathematical model of the process, dust collection was built using central composite rotatable design of the four factorial experiment. A sequence of experiments was conducted in accordance with the table of random numbers. Conclusion were made.

Statistical properties of the time histories of cosmic gamma-ray bursts detected by the BATSE experiment of the Compton gamma-ray observatory

NASA Technical Reports Server (NTRS)

Sagdeev, Roald

1995-01-01

The main scientific objectives of the project were: (1) Calculation of average time history for different subsets of BATSE gamma-ray bursts; (2) Comparison of averaged parameters and averaged time history for different Burst And Transient Source Experiments (BASTE) Gamma Ray Bursts (GRB's) sets; (3) Comparison of results obtained with BATSE data with those obtained with APEX experiment at PHOBOS mission; and (4) Use the results of (1)-(3) to compare current models of gamma-ray bursts sources.

Computer aided approximation of flow rate through systemic-pulmonary arterial shunts (SPAS).

PubMed

Vennemann, Peter; Montag, Michael; Peters, Franz; Merzkirch, Wolfgang

2012-02-22

The discrimination of flow rates through bronchial arteries that are affected by pathological SPAS today still happens solely qualitatively. A reproducible quantification of flow rates, however, would enable the comprehension of phenomena like the intensified shunt perfusion seen in cases of chronic inflammations or the characterization of SPAS that may cause cardiovascular problems. A computational program is developed, that allows the modeling of individual bronchial arteries on the basis of the information provided by angiography. Angiographic images are available from the standard clinical assessment of SPAS. The flow through continuous and geometrically measurable vessel segments and SPAS is given by the law of Hagen-Poiseuille. The discharge through healthy branches is calculated by means of allometric scaling laws. The simulation results are verified by flow experiments in artificial vessel networks made of glass and PE tubing. The experimental set-up mimics realistic, pulsating pressure and flow conditions. When applied to the artificial vessel networks, the model described herein provides results for the volumetric flow rate that differ from values measured in laboratory experiments by <6%. The computer model is also applied to real angiographic images. Due to inaccuracies during the deduction of the geometry and due to necessary simplifications of the model, we expect significant deviations between calculated and real flow rates in bronchial systems. Nevertheless, the presented method enables the physician to objectively estimate the order of magnitude of volumetric flow through individual SPAS fairly independently from his experience and without the need of measurements additional to the mandatory angiography.

Investigation of the swimming mechanics of Schistosoma cercariae and its role in disease transmission

NASA Astrophysics Data System (ADS)

Krishnamurthy, Deepak; Bhargava, Arjun; Katsikis, Georgios; Prakash, Manu

2015-11-01

Schistosomiasis is a Neglected Tropical Disease responsible for the deaths of an estimated 200,000 people annually. Human infection occurs when the infectious forms of the worm known as cercariae swim through freshwater, detect humans and penetrate the skin. Cercarial swimming is a bottleneck in disease transmission since cercariae have finite energy reserves, hence motivating studies of their swimming mechanics. Here we build on earlier studies which revealed the existence of two swimming modes: the tail-first and head-first modes. Of these the former was shown to display a novel symmetry breaking mechanism enabling locomotion at low Reynolds numbers. Here we propose simple models for the two swimming modes based on a three-link swimmer geometry. Using local slender-body-theory, we calculate the swimming gait for these model swimmers and compare with experiments, both on live cercariae and on scaled-up robotic swimmers. We use data from these experiments and the models to calculate the energy expended while swimming in the two modes. This along with long-time tracking of swimming cercariae in a lab setting allows estimation of the decrease in activity of the swimmer as a function of time which is an important factor in cercarial infectivity. Finally, we consider, through experiments and theoretical models, the effects of gravity since cercariae are negatively buoyant and sink in the water column while not swimming. This sinking affects cercarial spatial distribution which is important from a disease perspective.

Calculated electric dipole moment of NiH X2Delta

NASA Technical Reports Server (NTRS)

Walch, S.; Bauschlicher, C. W., Jr.; Langhoff, S. R.

1985-01-01

A calculated dipole moment of 2.39 D at R sub e = 2.79 a sub 0 is reported, obtained from complete active space SCF/configuration interaction calculations plus one natural orbital iteration. The calculation is in good agreement with the experimental value of 2.4 + or - 0.1 D measured for the lowest vibrational level. In agreement with Gray et al. (1985), it is found that the dipole moment is strongly correlated with the 3d electron population; the good agreement with experiment thus provides verification of the mixed state model of NiH. It is concluded that the electric dipole moment of NiH is a sensitive test of the quality of the NiH wave function.

Using Smart Devices to Measure Intermittent Noise in the Workplace

PubMed Central

Roberts, Benjamin; Neitzel, Richard Lee

2017-01-01

Purpose: To determine the accuracy of smart devices (iPods) to measure intermittent noise and integrate a noise dose in the workplace. Materials and Methods: In experiment 1, four iPods were each paired with a Larson Davis Spark dosimeter and exposed to randomly fluctuating pink noise in a reverberant sound chamber. Descriptive statistics and the mean difference between the iPod and its paired dosimeter were calculated for the 1-s data logged measurements. The calculated time weighted average (TWA) was also compared between the devices. In experiment 2, 15 maintenance workers and 14 office workers wore an iPod and dosimeter during their work-shift for a maximum of five workdays. A mixed effects linear regression model was used to control for repeated measures and to determine the effect of the device type on the projected 8-h TWA. Results: In experiment 1, a total of 315,306 1-s data logged measurements were made. The interquartile range of the mean difference fell within ±2.0 A-weighted decibels (dBA), which is the standard used by the American National Standards Institute to classify a type 2 sound level meter. The mean difference of the calculated TWA was within ±0.5 dBA except for one outlier. In experiment 2, the results of the mixed effects model found that, on average, iPods measured an 8-h TWA 1.7 dBA higher than their paired dosimeters. Conclusion: This study shows that iPods have the ability to make reasonably accurate noise measurements in the workplace, but they are not as accurate as traditional noise dosimeters. PMID:29192614

Scaling water and energy fluxes in climate systems - Three land-atmospheric modeling experiments

NASA Technical Reports Server (NTRS)

Wood, Eric F.; Lakshmi, Venkataraman

1993-01-01

Three numerical experiments that investigate the scaling of land-surface processes - either of the inputs or parameters - are reported, and the aggregated processes are compared to the spatially variable case. The first is the aggregation of the hydrologic response in a catchment due to rainfall during a storm event and due to evaporative demands during interstorm periods. The second is the spatial and temporal aggregation of latent heat fluxes, as calculated from SiB. The third is the aggregation of remotely sensed land vegetation and latent and sensible heat fluxes using TM data from the FIFE experiment of 1987 in Kansas. In all three experiments it was found that the surface fluxes and land characteristics can be scaled, and that macroscale models based on effective parameters are sufficient to account for the small-scale heterogeneities investigated.

The hybrid RANS/LES of partially premixed supersonic combustion using G/Z flamelet model

NASA Astrophysics Data System (ADS)

Wu, Jinshui; Wang, Zhenguo; Bai, Xuesong; Sun, Mingbo; Wang, Hongbo

2016-10-01

In order to describe partially premixed supersonic combustion numerically, G/Z flamelet model is developed and compared with finite rate model in hybrid RANS/LES simulation to study the strut-injection supersonic combustion flow field designed by the German Aerospace Center. A new temperature calculation method based on time-splitting method of total energy is introduced in G/Z flamelet model. Simulation results show that temperature predictions in partially premixed zone by G/Z flamelet model are more consistent with experiment than finite rate model. It is worth mentioning that low temperature reaction zone behind the strut is well reproduced. Other quantities such as average velocity and average velocity fluctuation obtained by developed G/Z flamelet model are also in good agreement with experiment. Besides, simulation results by G/Z flamelet also reveal the mechanism of partially premixed supersonic combustion by the analyses of the interaction between turbulent burning velocity and flow field.

Developing a reversible rapid coordinate transformation model for the cylindrical projection

NASA Astrophysics Data System (ADS)

Ye, Si-jing; Yan, Tai-lai; Yue, Yan-li; Lin, Wei-yan; Li, Lin; Yao, Xiao-chuang; Mu, Qin-yun; Li, Yong-qin; Zhu, De-hai

2016-04-01

Numerical models are widely used for coordinate transformations. However, in most numerical models, polynomials are generated to approximate "true" geographic coordinates or plane coordinates, and one polynomial is hard to make simultaneously appropriate for both forward and inverse transformations. As there is a transformation rule between geographic coordinates and plane coordinates, how accurate and efficient is the calculation of the coordinate transformation if we construct polynomials to approximate the transformation rule instead of "true" coordinates? In addition, is it preferable to compare models using such polynomials with traditional numerical models with even higher exponents? Focusing on cylindrical projection, this paper reports on a grid-based rapid numerical transformation model - a linear rule approximation model (LRA-model) that constructs linear polynomials to approximate the transformation rule and uses a graticule to alleviate error propagation. Our experiments on cylindrical projection transformation between the WGS 84 Geographic Coordinate System (EPSG 4326) and the WGS 84 UTM ZONE 50N Plane Coordinate System (EPSG 32650) with simulated data demonstrate that the LRA-model exhibits high efficiency, high accuracy, and high stability; is simple and easy to use for both forward and inverse transformations; and can be applied to the transformation of a large amount of data with a requirement of high calculation efficiency. Furthermore, the LRA-model exhibits advantages in terms of calculation efficiency, accuracy and stability for coordinate transformations, compared to the widely used hyperbolic transformation model.

Lack of blinding of outcome assessors in animal model experiments implies risk of observer bias.

PubMed

Bello, Segun; Krogsbøll, Lasse T; Gruber, Jan; Zhao, Zhizhuang J; Fischer, Doris; Hróbjartsson, Asbjørn

2014-09-01

To examine the impact of not blinding outcome assessors on estimates of intervention effects in animal experiments modeling human clinical conditions. We searched PubMed, Biosis, Google Scholar, and HighWire Press and included animal model experiments with both blinded and nonblinded outcome assessors. For each experiment, we calculated the ratio of odds ratios (ROR), that is, the odds ratio (OR) from nonblinded assessments relative to the corresponding OR from blinded assessments. We standardized the ORs according to the experimental hypothesis, such that an ROR <1 indicates that nonblinded assessor exaggerated intervention effect, that is, exaggerated benefit in experiments investigating possible benefit or exaggerated harm in experiments investigating possible harm. We pooled RORs with inverse variance random-effects meta-analysis. We included 10 (2,450 animals) experiments in the main meta-analysis. Outcomes were subjective in most experiments. The pooled ROR was 0.41 (95% confidence interval [CI], 0.20, 0.82; I(2) = 75%; P < 0.001), indicating an average exaggeration of the nonblinded ORs by 59%. The heterogeneity was quantitative and caused by three pesticides experiments with very large observer bias, pooled ROR was 0.20 (95% CI, 0.07, 0.59) in contrast to the pooled ROR in the other seven experiments, 0.82 (95% CI, 0.57, 1.17). Lack of blinding of outcome assessors in animal model experiments with subjective outcomes implies a considerable risk of observer bias. Copyright © 2014 Elsevier Inc. All rights reserved.

Rutile solubility in hydrous rhyolite melts at 750-900 °C and 2 kbar, with application to titanium-in-quartz (TitaniQ) thermobarometry

NASA Astrophysics Data System (ADS)

Kularatne, Kanchana; Audétat, Andreas

2014-01-01

The solubility of rutile in water-saturated haplogranite melts with molar Al/(Na + K)-ratios ranging from 0.84 to 1.25 was determined at 750-900 °C and 2 kbar in cold-seal pressure vessel experiments. Due to the low diffusivity of Ti at these conditions a new method was developed to determine TiO2 solubility. In this method, glasses with TiO2 gradients were used as starting material, and after the experiments the TiO2 content was measured at the contact between rutile-bearing and rutile-free glass. The glasses were either directly equilibrated at the desired P-T conditions (i.e., crystallization experiments), or first treated at 50-150 °C lower temperatures and then subjected to the desired conditions (i.e., dissolution experiments). The results obtained in crystallization and dissolution experiments agree well with each other, suggesting that equilibrium was attained. Rutile solubility in peralkaline melts strongly increases with temperature and the amount of excess alkalies according to the relation: log TiO2 (wt%)=(1.8∗ΔANK-0.53)∗10,000/T-(12.8∗ΔANK-4.3) in which ΔANK is the deviation of the molar Al/(Na + K)-ratio from unity and T is given in Kelvin. Excess alumina does not seem to promote TiO2 solubility. For natural melt compositions it was found that if Ca, Mg and Fe are assumed to be 10 times less effective in promoting TiO2 solubility than excess Na and K, good fits to previous solubility data in silicic (⩾70 wt% SiO2) melts at upper crustal pressures (⩽10 kbar) are obtained. Application of this extended TiO2 solubility model to natural melt inclusions in quartz phenocrysts from five silicic volcanic systems returns TiO2 activities that are similar to those calculated with a previous experiment-based model and to those calculated from pairs of coexisting Fe-Ti-oxides, but are up to 2.9 times higher than those calculated with MELTS and rhyolite-MELTS. Pressures calculated from Ti concentrations in the host quartz using the most recent calibration of the TitaniQ thermobarometer are in good agreement with independent pressure estimates, suggesting that at upper crustal conditions this calibration is valid.

Warm Forming of Aluminum Alloys using a Coupled Thermo-Mechanical Anisotropic Material Model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abedrabbo, Nader; Pourboghrat, Farhang; Carsley, John E.

Temperature-dependant anisotropic material models for two types of automotive aluminum alloys (5754-O and 5182-O) were developed and implemented in LS-Dyna as a user material subroutine (UMAT) for coupled thermo-mechanical finite element analysis (FEA) of warm forming of aluminum alloys. The anisotropy coefficients of the Barlat YLD2000 plane stress yield function for both materials were calculated for the range of temperatures 25 deg. C-260 deg. C. Curve fitting was used to calculate the anisotropy coefficients of YLD2000 and the flow stress as a function of temperature. This temperature-dependent material model was successfully applied to the coupled thermo-mechanical analysis of stretching ofmore » aluminum sheets and results were compared with experiments.« less

Dielectric properties of graphene/MoS2 heterostructures from ab initio calculations and electron energy-loss experiments

NASA Astrophysics Data System (ADS)

Mohn, Michael J.; Hambach, Ralf; Wachsmuth, Philipp; Giorgetti, Christine; Kaiser, Ute

2018-06-01

High-energy electronic excitations of graphene and MoS2 heterostructures are investigated by momentum-resolved electron energy-loss spectroscopy in the range of 1 to 35 eV. The interplay of excitations on different sheets is understood in terms of long-range Coulomb interactions and is simulated using a combination of ab initio and dielectric model calculations. In particular, the layered electron-gas model is extended to thick layers by including the spatial dependence of the dielectric response in the direction perpendicular to the sheets. We apply this model to the case of graphene/MoS2/graphene heterostructures and discuss the possibility of extracting the dielectric properties of an encapsulated monolayer from measurements of the entire stack.

Model Prediction Results for 2007 Ultrasonic Benchmark Problems

NASA Astrophysics Data System (ADS)

Kim, Hak-Joon; Song, Sung-Jin

2008-02-01

The World Federation of NDE Centers (WFNDEC) has addressed two types of problems for the 2007 ultrasonic benchmark problems: prediction of side-drilled hole responses with 45° and 60° refracted shear waves, and effects of surface curvatures on the ultrasonic responses of flat-bottomed hole. To solve this year's ultrasonic benchmark problems, we applied multi-Gaussian beam models for calculation of ultrasonic beam fields and the Kirchhoff approximation and the separation of variables method for calculation of far-field scattering amplitudes of flat-bottomed holes and side-drilled holes respectively In this paper, we present comparison results of model predictions to experiments for side-drilled holes and discuss effect of interface curvatures on ultrasonic responses by comparison of peak-to-peak amplitudes of flat-bottomed hole responses with different sizes and interface curvatures.

A method for development of efficient 3D models for neutronic calculations of ASTRA critical facility using experimental information

DOE Office of Scientific and Technical Information (OSTI.GOV)

Balanin, A. L.; Boyarinov, V. F.; Glushkov, E. S.

The application of experimental information on measured axial distributions of fission reaction rates for development of 3D numerical models of the ASTRA critical facility taking into account azimuthal asymmetry of the assembly simulating a HTGR with annular core is substantiated. Owing to the presence of the bottom reflector and the absence of the top reflector, the application of 2D models based on experimentally determined buckling is impossible for calculation of critical assemblies of the ASTRA facility; therefore, an alternative approach based on the application of the extrapolated assembly height is proposed. This approach is exemplified by the numerical analysis ofmore » experiments on measurement of efficiency of control rods mockups and protection system (CPS).« less

Insight into He diffusion in apatite by ion beam experiments and quantum calculations: implication for the (U-Th)/He thermochronometer

NASA Astrophysics Data System (ADS)

Gautheron, C.; Mbongo-Djimbi, D.; Gerin, C.; Roques, J.; Bachelet, C.; Oliviero, E.; Tassan-Got, L.

2015-12-01

The apatite (U-Th)/He (AHe) system has rapidly become a very popular thermochronometer, however, interpretation of AHe age depends on a precise knowledge of He diffusion. Several studies suggest that He retention is function of the amount of damage that is controlled by U-Th concentration, grain chemistry and thermal history. Still, the models are not well constrained and do not fully explain the mechanism of He retention. In order to have a deeper insight into this issue, a multidisciplinary study on apatite combining physical methods such as multi-scale theoretical diffusion calculations based on Density Functional Theory (DFT) with diffusion experiments by ion beam Elastic Recoil Diffusion Analysis (ERDA) were performed. Quantum calculations permit to quantify He diffusivity base level for damage-free crystal and to estimate the additional energy cost to extract He atoms trapped in point defects (i.e. vacancies). On the other hand ion beam ERDA experiments allow to measure He diffusivity in artificially damaged crystals. We show that damage-free apatite crystals are characterized by low retention behavior and closure temperature of ~35°C for pure F-apatite to higher value for Cl rich apatite (up to 12°C higher), for typical grain size and cooling rate (Mbongo-Djimbi et al., 2015). Our computed closure temperature is slightly lower than previously reported experimental values (~50°C). Using ERDA and DFT modeling of damage, we show how He diffusivity is influenced by damage. Finally, we are able to propose a new modeling of He diffusion incorporating mechanisms not included in classical damage models, and taking into account the level of damage and apatite chemistry. We show that it could affect significantly AHe age interpretation. Mbongo-Djimbi D. et al. 2015. Apatite composition effect on (U-Th)/He thermochronometer: an atomistic point of view. Geohimica Cosmochim. Acta.

Operating cost model for local service airlines

NASA Technical Reports Server (NTRS)

Anderson, J. L.; Andrastek, D. A.

1976-01-01

Several mathematical models now exist which determine the operating economics for a United States trunk airline. These models are valuable in assessing the impact of new aircraft into an airline's fleet. The use of a trunk airline cost model for the local service airline does not result in representative operating costs. A new model is presented which is representative of the operating conditions and resultant costs for the local service airline. The calculated annual direct and indirect operating costs for two multiequipment airlines are compared with their actual operating experience.

Secondary electron generation, emission and transport: Effects on spacecraft charging and NASCAP models

NASA Technical Reports Server (NTRS)

Katz, Ira; Mandell, Myron; Roche, James C.; Purvis, Carolyn

1987-01-01

Secondary electrons control a spacecraft's response to a plasma environment. To accurately simulate spacecraft charging, the NASA Charging Analyzer Program (NASCAP) has mathematical models of the generation, emission and transport of secondary electrons. The importance of each of the processes and the physical basis for each of the NASCAP models are discussed. Calculations are presented which show that the NASCAP formulations are in good agreement with both laboratory and space experiments.

Large scale shell model study of nuclear spectroscopy in nuclei around 132Sn

NASA Astrophysics Data System (ADS)

Lo Iudice, N.; Bianco, D.; Andreozzi, F.; Porrino, A.; Knapp, F.

2012-10-01

The properties of low-lying 2+ states in chains of nuclei in the proximity of the magic number N=82 are investigated within a new shell model approach exploiting an iterative algorithm alternative to Lanczos. The calculation yields levels and transition strengths in overall good agreement with experiments. The comparative analysis of the E2 and M1 transitions supports, in many cases, the scheme provided by the interacting boson model.

Progress towards a more predictive model for hohlraum radiation drive and symmetry

NASA Astrophysics Data System (ADS)

Jones, O. S.; Suter, L. J.; Scott, H. A.; Barrios, M. A.; Farmer, W. A.; Hansen, S. B.; Liedahl, D. A.; Mauche, C. W.; Moore, A. S.; Rosen, M. D.; Salmonson, J. D.; Strozzi, D. J.; Thomas, C. A.; Turnbull, D. P.

2017-05-01

For several years, we have been calculating the radiation drive in laser-heated gold hohlraums using flux-limited heat transport with a limiter of 0.15, tabulated values of local thermodynamic equilibrium gold opacity, and an approximate model for not in a local thermodynamic equilibrium (NLTE) gold emissivity (DCA_2010). This model has been successful in predicting the radiation drive in vacuum hohlraums, but for gas-filled hohlraums used to drive capsule implosions, the model consistently predicts too much drive and capsule bang times earlier than measured. In this work, we introduce a new model that brings the calculated bang time into better agreement with the measured bang time. The new model employs (1) a numerical grid that is fully converged in space, energy, and time, (2) a modified approximate NLTE model that includes more physics and is in better agreement with more detailed offline emissivity models, and (3) a reduced flux limiter value of 0.03. We applied this model to gas-filled hohlraum experiments using high density carbon and plastic ablator capsules that had hohlraum He fill gas densities ranging from 0.06 to 1.6 mg/cc and hohlraum diameters of 5.75 or 6.72 mm. The new model predicts bang times to within ±100 ps for most experiments with low to intermediate fill densities (up to 0.85 mg/cc). This model predicts higher temperatures in the plasma than the old model and also predicts that at higher gas fill densities, a significant amount of inner beam laser energy escapes the hohlraum through the opposite laser entrance hole.

EFFECTS OF LASER RADIATION ON MATTER. LASER PLASMA: Thresholds of surface plasma formation by the interaction of laser pulses with a metal

NASA Astrophysics Data System (ADS)

Borets-Pervak, I. Yu; Vorob'ev, V. S.

1995-04-01

An analysis is made of a model of the formation of a surface laser plasma which takes account of the heating and vaporisation of thermally insulated surface microdefects. This model is used in an interpretation of experiments in which such a plasma has been formed by irradiation of a titanium target with microsecond CO2 laser pulses. A comparison with the experimental breakdown intensities is used to calculate the average sizes of microdefects and their concentration: the results are in agreement with the published data. The dependence of the delay time of plasma formation on the total energy in a laser pulse is calculated.

Electric and Magnetic Dipole Strength at Low Energy.

PubMed

Sieja, K

2017-08-04

A low-energy enhancement of radiative strength functions was deduced from recent experiments in several mass regions of nuclei, which is believed to impact considerably the calculated neutron capture rates. In this Letter we investigate the behavior of the low-energy γ-ray strength of the ^{44}Sc isotope, for the first time taking into account both electric and magnetic dipole contributions obtained coherently in the same theoretical approach. The calculations are performed using the large-scale shell-model framework in a full 1ℏω  sd-pf-gds model space. Our results corroborate previous theoretical findings for the low-energy enhancement of the M1 strength but show quite different behavior for the E1 strength.

Modeling of turbulent supersonic H2-air combustion with a multivariate beta PDF

NASA Technical Reports Server (NTRS)

Baurle, R. A.; Hassan, H. A.

1993-01-01

Recent calculations of turbulent supersonic reacting shear flows using an assumed multivariate beta PDF (probability density function) resulted in reduced production rates and a delay in the onset of combustion. This result is not consistent with available measurements. The present research explores two possible reasons for this behavior: use of PDF's that do not yield Favre averaged quantities, and the gradient diffusion assumption. A new multivariate beta PDF involving species densities is introduced which makes it possible to compute Favre averaged mass fractions. However, using this PDF did not improve comparisons with experiment. A countergradient diffusion model is then introduced. Preliminary calculations suggest this to be the cause of the discrepancy.

Two-dimensional electronic spectra of the photosynthetic apparatus of green sulfur bacteria

NASA Astrophysics Data System (ADS)

Kramer, Tobias; Rodriguez, Mirta

2017-03-01

Advances in time resolved spectroscopy have provided new insight into the energy transmission in natural photosynthetic complexes. Novel theoretical tools and models are being developed in order to explain the experimental results. We provide a model calculation for the two-dimensional electronic spectra of Cholorobaculum tepidum which correctly describes the main features and transfer time scales found in recent experiments. From our calculation one can infer the coupling of the antenna chlorosome with the environment and the coupling between the chlorosome and the Fenna-Matthews-Olson complex. We show that environment assisted transport between the subunits is the required mechanism to reproduce the experimental two-dimensional electronic spectra.

Electrostatics of electron-hole interactions in van der Waals heterostructures

NASA Astrophysics Data System (ADS)

Cavalcante, L. S. R.; Chaves, A.; Van Duppen, B.; Peeters, F. M.; Reichman, D. R.

2018-03-01

The role of dielectric screening of electron-hole interaction in van der Waals heterostructures is theoretically investigated. A comparison between models available in the literature for describing these interactions is made and the limitations of these approaches are discussed. A simple numerical solution of Poisson's equation for a stack of dielectric slabs based on a transfer matrix method is developed, enabling the calculation of the electron-hole interaction potential at very low computational cost and with reasonable accuracy. Using different potential models, direct and indirect exciton binding energies in these systems are calculated within Wannier-Mott theory, and a comparison of theoretical results with recent experiments on excitons in two-dimensional materials is discussed.

Transmission and Incidence Losses for a Slotted Plate

NASA Technical Reports Server (NTRS)

Wilson, Jack; Chima, Rodrick V.; Skews, Beric W.

1998-01-01

The objective of this work is to find a model of the stagnation pressure loss resulting from flow through a slotted plate, which is effectively a cascade of flat plate airfoils, particularly at very large angles of incidence. Data from a published experiment is examined, and compared with control volume analysis, and CFD code calculations. An assumption that the loss can be separated into a transmission loss and an incidence loss seems to be justified by the data. Both the data and the CFD code results are consistent with an incidence loss model in which the flow component normal to the slot axis is lost. However, the experimental transmission loss is much larger than calculated values.

Cabibbo-Kobayashi-Maskawa-favored B decays to a scalar meson and a D meson

NASA Astrophysics Data System (ADS)

Zou, Zhi-Tian; Li, Ying; Liu, Xin

2017-12-01

In this work, we attempt to study the Cabibbo-Kobayashi-Maskawa-favored B → \\overline{D} S (" S" denoting the scalar meson) decays within the perturbative QCD approach at the leading order and the leading power. Although the light scalar mesons are widely perceived as primarily the four-quark bound states, in practice it is hard for us to make quantitative predictions based on the four-quark picture for light scalars. Hence, we calculate the decays with light scalars in the two-quark model. For the decays with scalar mesons above 1 GeV, we have explored two possible scenarios, depending on whether the light scalars are treated as the lowest lying q\\bar{q} states or four-quark particles. In total, we calculated the branching fractions of 72 decay modes, and most of them are in the range 10^{-4}-10^{-7}, which are measurable in the on-going LHCb experiment and the forthcoming Belle-II experiment. Moreover, since in the standard model these decays occur only through tree operators and have no CP asymmetries, any deviation will be a signal of new physics beyond the standard model. Despite large uncertainties induced by nonperturbative parameters and corrections of high order and high power, our results and discussions will be useful for the on-going LHCb and the forthcoming Belle-II experiments.

A Three-State Multi-Ion Kinetic Model for Conduction Properties of ClC-0 Chloride Channel

PubMed Central

Wang, Xiao-Qing; Yu, Tao; Sang, Jian-Ping; Zou, Xian-Wu; Chen, Tsung-Yu; Bolser, Diana; Zou, Xiaoqin

2010-01-01

Abstract A three-state, multiion kinetic model was proposed to enable the conduction properties of the mammalian channel ClC-0 to be well characterized. Using this rate-theory based model, the current-voltage and conductance-concentration relations were obtained. The five parameters needed were determined by fitting the data of conduction experiments of the wild-type ClC-0 and its K519C mutant. The model was then tested against available calculation and simulation data, and the energy differences between distinct chloride-occupancy states computed agreed with an independent calculation on the binding free energies solved by using the Poisson-Boltzmann equation. The average ion number of conduction and the ion passing duration calculated closely resembled the values obtained from Brownian dynamics simulations. According to the model, the decrease of conductance caused by mutating residue K519 to C519 can be attributed to the effect of K519C mutation on translocation rate constants. Our study sets up a theoretical model for ion permeation and conductance in ClC-0. It provides a starting point for experimentalists to test the three-state model, and would help in understanding the conduction mechanism of ClC-0. PMID:20643064

Resuspension and redistribution of radionuclides during grassland and forest fires in the Chernobyl exclusion zone: part II. Modeling the transport process.

PubMed

Yoschenko, V I; Kashparov, V A; Levchuk, S E; Glukhovskiy, A S; Khomutinin, Yu V; Protsak, V P; Lundin, S M; Tschiersch, J

2006-01-01

To predict parameters of radionuclide resuspension, transport and deposition during forest and grassland fires, several model modules were developed and adapted. Experimental data of controlled burning of prepared experimental plots in the Chernobyl exclusion zone have been used to evaluate the prognostic power of the models. The predicted trajectories and elevations of the plume match with those visually observed during the fire experiments in the grassland and forest sites. Experimentally determined parameters could be successfully used for the calculation of the initial plume parameters which provide the tools for the description of various fire scenarios and enable prognostic calculations. In summary, the model predicts a release of some per thousand from the radionuclide inventory of the fuel material by the grassland fires. During the forest fire, up to 4% of (137)Cs and (90)Sr and up to 1% of the Pu isotopes can be released from the forest litter according to the model calculations. However, these results depend on the parameters of the fire events. In general, the modeling results are in good accordance with the experimental data. Therefore, the considered models were successfully validated and can be recommended for the assessment of the resuspension and redistribution of radionuclides during grassland and forest fires in contaminated territories.

Validation of Monte Carlo simulation of mammography with TLD measurement and depth dose calculation with a detailed breast model

NASA Astrophysics Data System (ADS)

Wang, Wenjing; Qiu, Rui; Ren, Li; Liu, Huan; Wu, Zhen; Li, Chunyan; Li, Junli

2017-09-01

Mean glandular dose (MGD) is not only determined by the compressed breast thickness (CBT) and the glandular content, but also by the distribution of glandular tissues in breast. Depth dose inside the breast in mammography has been widely concerned as glandular dose decreases rapidly with increasing depth. In this study, an experiment using thermo luminescent dosimeters (TLDs) was carried out to validate Monte Carlo simulations of mammography. Percent depth doses (PDDs) at different depth values were measured inside simple breast phantoms of different thicknesses. The experimental values were well consistent with the values calculated by Geant4. Then a detailed breast model with a CBT of 4 cm and a glandular content of 50%, which has been constructed in previous work, was used to study the effects of the distribution of glandular tissues in breast with Geant4. The breast model was reversed in direction of compression to get a reverse model with a different distribution of glandular tissues. Depth dose distributions and glandular tissue dose conversion coefficients were calculated. It revealed that the conversion coefficients were about 10% larger when the breast model was reversed, for glandular tissues in the reverse model are concentrated in the upper part of the model.

Available pressure amplitude of linear compressor based on phasor triangle model

NASA Astrophysics Data System (ADS)

Duan, C. X.; Jiang, X.; Zhi, X. Q.; You, X. K.; Qiu, L. M.

2017-12-01

The linear compressor for cryocoolers possess the advantages of long-life operation, high efficiency, low vibration and compact structure. It is significant to study the match mechanisms between the compressor and the cold finger, which determines the working efficiency of the cryocooler. However, the output characteristics of linear compressor are complicated since it is affected by many interacting parameters. The existing matching methods are simplified and mainly focus on the compressor efficiency and output acoustic power, while neglecting the important output parameter of pressure amplitude. In this study, a phasor triangle model basing on analyzing the forces of the piston is proposed. It can be used to predict not only the output acoustic power, the efficiency, but also the pressure amplitude of the linear compressor. Calculated results agree well with the measurement results of the experiment. By this phasor triangle model, the theoretical maximum output pressure amplitude of the linear compressor can be calculated simply based on a known charging pressure and operating frequency. Compared with the mechanical and electrical model of the linear compressor, the new model can provide an intuitionistic understanding on the match mechanism with faster computational process. The model can also explain the experimental phenomenon of the proportional relationship between the output pressure amplitude and the piston displacement in experiments. By further model analysis, such phenomenon is confirmed as an expression of the unmatched design of the compressor. The phasor triangle model may provide an alternative method for the compressor design and matching with the cold finger.

Fully relativistic B-spline R-matrix calculations for electron collisions with xenon

NASA Astrophysics Data System (ADS)

Bartschat, Klaus; Zatsarinny, Oleg

2009-05-01

We have applied our recently developed fully relativistic Dirac B-spline R-matrix (DBSR) code [1] to calculate electron scattering from xenon atoms. Results from a 31-state close-coupling model for the excitation function of the metastable (5p^5 6s) J=0,2 states show excellent agreement with experiment [2], thereby presenting a significant improvement over the most sophisticated previous Breit-Pauli calculations [3,4]. This allows for a detailed and reliable analysis of the resonance structure. The same model is currently being used to calculate electron-impact excitation from the metastable J=2 state. The results will be compared with recent experimental data [5] and predictions from other theoretical models [6,7]. [1] O. Zatsarinny and K. Bartschat, Phys. Rev. A 77 (2008) 062701. [2] S. J. Buckman et al., J. Phys. B 16 (1983) 4219. [3] A. N. Grum-Grzhimailo and K. Bartschat, J. Phys. B 35 (2002) 3479. [4] M. Allan et al., Phys. Rev. A 74 (2006) 030701(R). [5] R. O. Jung et al., Phys. Rev. A 72 (2005) 022723. [6] R. Srivastava et al., Phys. Rev. A 74 (2006) 012715. [7] J. Jiang et al., J. Phys. B 41 (2008) 245204.

Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution

NASA Astrophysics Data System (ADS)

Zuehlsdorff, T. J.; Isborn, C. M.

2018-01-01

The correct treatment of vibronic effects is vital for the modeling of absorption spectra of many solvated dyes. Vibronic spectra for small dyes in solution can be easily computed within the Franck-Condon approximation using an implicit solvent model. However, implicit solvent models neglect specific solute-solvent interactions on the electronic excited state. On the other hand, a straightforward way to account for solute-solvent interactions and temperature-dependent broadening is by computing vertical excitation energies obtained from an ensemble of solute-solvent conformations. Ensemble approaches usually do not account for vibronic transitions and thus often produce spectral shapes in poor agreement with experiment. We address these shortcomings by combining zero-temperature vibronic fine structure with vertical excitations computed for a room-temperature ensemble of solute-solvent configurations. In this combined approach, all temperature-dependent broadening is treated classically through the sampling of configurations and quantum mechanical vibronic contributions are included as a zero-temperature correction to each vertical transition. In our calculation of the vertical excitations, significant regions of the solvent environment are treated fully quantum mechanically to account for solute-solvent polarization and charge-transfer. For the Franck-Condon calculations, a small amount of frozen explicit solvent is considered in order to capture solvent effects on the vibronic shape function. We test the proposed method by comparing calculated and experimental absorption spectra of Nile red and the green fluorescent protein chromophore in polar and non-polar solvents. For systems with strong solute-solvent interactions, the combined approach yields significant improvements over the ensemble approach. For systems with weak to moderate solute-solvent interactions, both the high-energy vibronic tail and the width of the spectra are in excellent agreement with experiments.

Numerical Parameter Optimization of the Ignition and Growth Model for HMX Based Plastic Bonded Explosives

NASA Astrophysics Data System (ADS)

Gambino, James; Tarver, Craig; Springer, H. Keo; White, Bradley; Fried, Laurence

2017-06-01

We present a novel method for optimizing parameters of the Ignition and Growth reactive flow (I&G) model for high explosives. The I&G model can yield accurate predictions of experimental observations. However, calibrating the model is a time-consuming task especially with multiple experiments. In this study, we couple the differential evolution global optimization algorithm to simulations of shock initiation experiments in the multi-physics code ALE3D. We develop parameter sets for HMX based explosives LX-07 and LX-10. The optimization finds the I&G model parameters that globally minimize the difference between calculated and experimental shock time of arrival at embedded pressure gauges. This work was performed under the auspices of the U.S. DOE by LLNL under contract DE-AC52-07NA27344. LLNS, LLC LLNL-ABS- 724898.

Biotechnology

NASA Image and Video Library

2003-02-09

The Phantom Torso is a tissue-muscle plastic anatomical model of a torso and head. It contains over 350 radiation measuring devices to calculate the radiation that penetrates internal organs in space travel. The Phantom Torso is one of three radiation experiments in Expedition Two including the Borner Ball Neutron Detector and Dosimetric Mapping.

ENVISAT Land Surface Processes. Phase 2

NASA Technical Reports Server (NTRS)

vandenHurk, B. J. J. M.; Su, Z.; Verhoef, W.; Menenti, M.; Li, Z.-L.; Wan, Z.; Moene, A. F.; Roerink, G.; Jia, I.

2002-01-01

This is a progress report of the 2nd phase of the project ENVISAT- Land Surface Processes, which has a 3-year scope. In this project, preparative research is carried out aiming at the retrieval of land surface characteristics from the ENVISAT sensors MERIS and AATSR, for assimilation into a system for Numerical Weather Prediction (NWP). Where in the 1st phase a number of first shot experiments were carried out (aiming at gaining experience with the retrievals and data assimilation procedures), the current 2nd phase has put more emphasis on the assessment and improvement of the quality of the retrieved products. The forthcoming phase will be devoted mainly to the data assimilation experiments and the assessment of the added value of the future ENVISAT products for NWP forecast skill. Referring to the retrieval of albedo, leaf area index and atmospheric corrections, preliminary radiative transfer calculations have been carried out that should enable the retrieval of these parameters once AATSR and MERIS data become available. However, much of this work is still to be carried out. An essential part of work in this area is the design and implementation of software that enables an efficient use of MODTRAN(sub 4) radiative transfer code, and during the current project phase familiarization with these new components has been achieved. Significant progress has been made with the retrieval of component temperatures from directional ATSR-images, and the calculation of surface turbulent heat fluxes from these data. The impact of vegetation cover on the retrieved component temperatures appears manageable, and preliminary comparison of foliage temperature to air temperatures were encouraging. The calculation of surface fluxes using the SEBI concept,which includes a detailed model of the surface roughness ratio, appeared to give results that were in reasonable agreement with local measurements with scintillometer devices. The specification of the atmospheric boundary conditions appears a crucial component, and the use of first guess estimates from the RACMO models partially explains the success. Earlier data assimilation experiments with directional surface temperatures have been analysed a bit further and were also compared to results obtained from directly modeling the surface roughness ratio. Results between these calculations and the data assimilation results appeared well comparable, but a full test in which the surface roughness model is allowed to play a free role during the data assimilation process has yet to be carried out. A considerable number of tasks that have yet to be carried out during Phase 3 has been formulated.

Kinematics and dynamics of salt movement driven by sub-salt normal faulting and supra-salt sediment accumulation - combined analogue experiments and analytical calculations

NASA Astrophysics Data System (ADS)

Warsitzka, Michael; Kukowski, Nina; Kley, Jonas

2017-04-01

In extensional sedimentary basins, the movement of ductile salt is mainly controlled by the vertical displacement of the salt layer, differential loading due to syn-kinematic deposition, and tectonic shearing at the top and the base of the salt layer. During basement normal faulting, salt either tends to flow downward to the basin centre driven by its own weight or it is squeezed upward due to differential loading. In analogue experiments and analytical models, we address the interplay between normal faulting of the sub-salt basement, compaction and density inversion of the supra-salt cover and the kinematic response of the ductile salt layer. The analogue experiments consist of a ductile substratum (silicone putty) beneath a denser cover layer (sand mixture). Both layers are displaced by normal faults mimicked through a downward moving block within the rigid base of the experimental apparatus and the resulting flow patterns in the ductile layer are monitored and analysed. In the computational models using an analytical approximative solution of the Navier-Stokes equation, the steady-state flow velocity in an idealized natural salt layer is calculated in order to evaluate how flow patterns observed in the analogue experiments can be translated to nature. The analytical calculations provide estimations of the prevailing direction and velocity of salt flow above a sub-salt normal fault. The results of both modelling approaches show that under most geological conditions salt moves downwards to the hanging wall side as long as vertical offset and compaction of the cover layer are small. As soon as an effective average density of the cover is exceeded, the direction of the flow velocity reverses and the viscous material is squeezed towards the elevated footwall side. The analytical models reveal that upward flow occurs even if the average density of the overburden does not exceed the density of salt. By testing various scenarios with different layer thicknesses, displacement rate or lithological parameters of the cover, our models suggest that the reversal of material flow usually requires vertical displacements between 700 and 2000 m. The transition from downward to upward flow occurs at smaller fault displacements, if the initial overburden thickness and the overburden density are high and if sedimentation rate keeps pace with the displacement rate of the sub-salt normal fault.

Catalytic effects of inorganic acids on the decomposition of ammonium nitrate.

PubMed

Sun, Jinhua; Sun, Zhanhui; Wang, Qingsong; Ding, Hui; Wang, Tong; Jiang, Chuansheng

2005-12-09

In order to evaluate the catalytic effects of inorganic acids on the decomposition of ammonium nitrate (AN), the heat releases of decomposition or reaction of pure AN and its mixtures with inorganic acids were analyzed by a heat flux calorimeter C80. Through the experiments, the different reaction mechanisms of AN and its mixtures were analyzed. The chemical reaction kinetic parameters such as reaction order, activation energy and frequency factor were calculated with the C80 experimental results for different samples. Based on these parameters and the thermal runaway models (Semenov and Frank-Kamenestkii model), the self-accelerating decomposition temperatures (SADTs) of AN and its mixtures were calculated and compared. The results show that the mixtures of AN with acid are more unsteady than pure AN. The AN decomposition reaction is catalyzed by acid. The calculated SADTs of AN mixtures with acid are much lower than that of pure AN.

Numerical calculation of primary slot leakage inductance of a Single-sided HTS linear induction motor used for linear metro

NASA Astrophysics Data System (ADS)

Li, Dong; Wen, Yinghong; Li, Weili; Fang, Jin; Cao, Junci; Zhang, Xiaochen; Lv, Gang

2017-03-01

In the paper, the numerical method calculating asymmetric primary slot leakage inductances of Single-sided High-Temperature Superconducting (HTS) Linear Induction Motor (HTS LIM) is presented. The mathematical and geometric models of three-dimensional nonlinear transient electromagnetic field are established and the boundary conditions are also given. The established model is solved by time-stepping Finite Element Method (FEM). Then, the three-phase asymmetric primary slot leakage inductances under different operation conditions are calculated by using the obtained electromagnetic field distribution. The influences of the special effects such as longitudinal end effects, transversal edge effects, etc. on the primary slot leakage inductance are investigated. The presented numerical method is validated by experiments carried out on a 3.5 kW prototype with copper wires which has the same structures with the HTS LIM.

Measurements and calculations of air activation in the NuMI neutrino production facility at Fermilab with the 120-GeV proton beam on target

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rakhno, I. L.; Hylen, J.; Kasper, P.

Measurements and calculations of the air activation at a high-energy proton accelerator are described. The quantity of radionuclides released outdoors depends on operation scenarios including details of the air exchange inside the facility. To improve the prediction of the air activation levels, the MARS15 Monte Carlo code radionuclide production model was modified to be used for these studies. Measurements were done to benchmark the new model and verify its use in optimization studies for the new DUNE experiment at the Long Baseline Neutrino Facility (LBNF) at Fermilab. The measured production rates for the most important radionuclides – 11C, 13N, 15Omore » and 41Ar – are in a good agreement with those calculated with the improved MARS15 code.« less

Measurements and calculations of air activation in the NuMI neutrino production facility at Fermilab with the 120-GeV proton beam on target

DOE PAGES

Rakhno, I. L.; Hylen, J.; Kasper, P.; ...

2017-10-04

Measurements and calculations of the air activation at a high-energy proton accelerator are described. The quantity of radionuclides released outdoors depends on operation scenarios including details of the air exchange inside the facility. To improve the prediction of the air activation levels, the MARS15 Monte Carlo code radionuclide production model was modified to be used for these studies. Measurements were done to benchmark the new model and verify its use in optimization studies for the new DUNE experiment at the Long Baseline Neutrino Facility (LBNF) at Fermilab. The measured production rates for the most important radionuclides – 11C, 13N, 15Omore » and 41Ar – are in a good agreement with those calculated with the improved MARS15 code.« less

Pretest analysis of natural circulation on the PWR model PACTEL with horizontal steam generators

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kervinen, T.; Riikonen, V.; Ritonummi, T.

A new tests facility - parallel channel tests loop (PACTEL)- has been designed and built to simulate the major components and system behavior of pressurized water reactors (PWRs) during postulated small- and medium-break loss-of-coolant accidents. Pretest calculations have been performed for the first test series, and the results of these calculations are being used for planning experiments, for adjusting the data acquisition system, and for choosing the optimal position and type of instrumentation. PACTEL is a volumetrically scaled (1:305) model of the VVER-440 PWR. In all the calculated cases, the natural circulation was found to be effective in removing themore » heat from the core to the steam generator. The loop mass flow rate peaked at 60% mass inventory. The straightening of the loop seals increased the mass flow rate significantly.« less

Production of heavy neutron-rich nuclei in transfer reactions within the dinuclear system model

NASA Astrophysics Data System (ADS)

Zhu, Long; Feng, Zhao-Qing; Zhang, Feng-Shou

2015-08-01

The dynamics of nucleon transfer processes in heavy-ion collisions is investigated within the dinuclear system model. The production cross sections of nuclei in the reactions 136Xe+208Pb and 238U+248Cm are calculated, and the calculations are in good agreement with the experimental data. The transfer cross sections for the 58Ni+208Pb reaction are calculated and compared with the experimental data. We predict the production cross sections of neutron-rich nuclei 165-168 Eu, 169-173 Tb, 173-178 Ho, and 181-185Yb based on the reaction 176Yb+238U. It can be seen that the production cross sections of the neutron-rich nuclei 165Eu, 169Tb, 173Ho, and 181Yb are 2.84 μb, 6.90 μb, 46.24 μb, and 53.61 μb, respectively, which could be synthesized in experiment.

Semiclassical Calculation of Reaction Rate Constants for Homolytical Dissociations

NASA Technical Reports Server (NTRS)

Cardelino, Beatriz H.

2002-01-01

There is growing interest in extending organometallic chemical vapor deposition (OMCVD) to III-V materials that exhibit large thermal decomposition at their optimum growth temperature, such as indium nitride. The group III nitrides are candidate materials for light-emitting diodes and semiconductor lasers operating into the blue and ultraviolet regions. To overcome decomposition of the deposited compound, the reaction must be conducted at high pressures, which causes problems of uniformity. Microgravity may provide the venue for maintaining conditions of laminar flow under high pressure. Since the selection of optimized parameters becomes crucial when performing experiments in microgravity, efforts are presently geared to the development of computational OMCVD models that will couple the reactor fluid dynamics with its chemical kinetics. In the present study, we developed a method to calculate reaction rate constants for the homolytic dissociation of III-V compounds for modeling OMCVD. The method is validated by comparing calculations with experimental reaction rate constants.

Knight-shift anomalies in heavy-electron materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, E.; Cox, D.L.

1998-08-01

We have studied the Knight shift K({rvec r},T) and magnetic susceptibility {chi}(T) of heavy-electron materials, modeled by the infinite-U Anderson model with the noncrossing approximation method. A systematic study of K({rvec r},T) and {chi}(T) for different Kondo temperatures T{sub 0} (which depends on the hybridization width {Gamma}) shows a low-temperature anomaly (nonlinear relation between K and {chi}) which increases as the Kondo temperature T{sub 0} and distance r increase. We carried out an incoherent lattice sum by adding the K({rvec r}) of a few hundred shells of rare-earth atoms around a nucleus and compare the numerically calculated results with themore » experimental results. For CeSn{sub 3}, which is a concentrated heavy-electron material, both the {sup 119}Sn NMR Knight shift and positive muon Knight shift are studied. Also, lattice coherence effects by conduction-electron scattering at every rare-earth site are included using the average-T-matrix approximation. The calculated magnetic susceptibility and {sup 119}Sn NMR Knight shift show excellent agreement with experimental results for both incoherent and coherent calculations. The positive muon Knight shifts are calculated for both possible positions of muon (center of the cubic unit cell and middle of Ce-Ce bond axis). Our numerical results show a low-temperature anomaly for the muons of the correct magnitude but we can only find agreement with experiment if we take a weighted average of the two sites in a calculation with lattice coherence present. For YbCuAl, the measured {sup 27}Al NMR Knight shift shows an anomaly with opposite sign to the CeSn{sub 3} compound. Our calculations agree very well with the experiments. For the proposed quadrupolar Kondo alloy Y{sub 0.8}U{sub 0.2}Pd{sub 3}, our {sup 89}Y NMR Knight-shift calculation do not show the observed Knight-shift anomaly. {copyright} {ital 1998} {ital The American Physical Society}« less

Mathematical Modeling of Multiphase Filtration in Porous Media with a Chemically Active Skeleton

NASA Astrophysics Data System (ADS)

Khramchenkov, M. G.; Khramchenkov, É. M.

2018-01-01

The authors propose a mathematical model of two-phase filtration that occurs under the conditions of dissolution of a porous medium. The model can be used for joint description of complex chemical-hydrogeomechanical processes that are of frequent occurrence in the oil-and-gas producing and nature conservation practice. As an example, consideration is given to the acidizing of the bottom zone of the injection well of an oil reservoir. Enclosing rocks are represented by carbonates. The phases of the process are an aqueous solution of hydrochloric acid and oil. A software product for computational experiments is developed. For the numerical experiments, use is made of the data on the wells of an actual oil field. Good agreement is obtained between the field data and the calculated data. Numerical experiments with different configurations of the permeability of an oil stratum are conducted.

Modeling dynamic beta-gamma polymorphic transition in Tin

NASA Astrophysics Data System (ADS)

Chauvin, Camille; Montheillet, Frank; Petit, Jacques; CEA Gramat Collaboration; EMSE Collaboration

2015-06-01

Solid-solid phase transitions in metals have been studied by shock waves techniques for many decades. Recent experiments have investigated the transition during isentropic compression experiments and shock-wave compression and have highlighted the strong influence of the loading rate on the transition. Complementary data obtained with velocity and temperature measurements around the polymorphic transition beta-gamma of Tin on gas gun experiments have displayed the importance of the kinetics of the transition. But, even though this phenomenon is known, modeling the kinetic remains complex and based on empirical formulations. A multiphase EOS is available in our 1D Lagrangian code Unidim. We propose to present the influence of various kinetic laws (either empirical or involving nucleation and growth mechanisms) and their parameters (Gibbs free energy, temperature, pressure) on the transformation rate. We compare experimental and calculated velocities and temperature profiles and we underline the effects of the empirical parameters of these models.

Modelling of the MEA float zone using accelerometer data

NASA Technical Reports Server (NTRS)

Alexander, J. Iwan D.

1993-01-01

During a floating zone experiment involving the growth of indium on a recent orbiter mission, (STS 32) oscillation of the zone shapes were observed to occur in response to the background acceleration. An understanding of the nature of the response of the zone shape to forced (g-jitter) oscillations and predictions of its impact on future experiments is of great interest not only to the PI's but to other commercial and academic investigators who plan to fly similar experiments in the orbiter and on space station. Motivated by this, a 15 month study was undertaken to analyze the nature of the g-sensitivity of the STS 32 floating zone crystal growth experiment. Numerical models were used to describe the time-dependent free surface motion of the zone as it responds to the spacecraft residual acceleration. Relevant experimental data concerning the acceleration environment was obtained from the Honeywell in Space Accelerometer (HISA) investigators through MSFC's ACAP program and processed and analyzed. For the indium floating zone experiment, a series of calculations were made using time-dependent axial accelerations g(t). The form of g(t) included simple sinusoidal disturbances as well as actual data (subject to appropriate filtering) measured on the STS 32 mission. Focus was on the calculation of the response of the free surface of the zone as well as the internal flows and internal heat transfer. The influence of solidification on the response of the zone shape was also examined but found to be negligible.