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At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Improvement and Verification of Online Cross Section Generation Capability of Griffin for TRISO-fueled Reactors

Griffin, a MOOSE-based reactor multiphysics code jointly developed by Idaho National Laboratory and Argonne National Laboratory under the DOE Office of Nuclear Energy’s NEAMS program, has pursued the development of an online multigroup cross section generation capability for a few years to enable high-fidelity, problem-dependent neutronics analyses of advanced thermal reactors. Recent advancements in Griffin’s online multigroup cross section generation capability have significantly improved the accuracy, robustness, and efficiency of self-shielding calculations for both prismatic and pebble-bed TRISO-fueled reactor applications. Key developments include a unified fuel self-shielding method applicable to both TRISO and annular compact/spherical shell fuel zone geometries; an advanced Dancoff Category-based Equivalence Theory using a bell function for non-fuel resonance treatment, achieving more than an order-of-magnitude speedup compared to the Tone method; an on-the-fly multigroup equivalence approach to mitigate group condensation errors; and a streaming correction method for pebble-bed homogenization. A proof-of-concept demonstration of on-the-fly group condensation with consistent P0 transport correction was also achieved. The method reproduced direct fine-group solutions with excellent accuracy (eigenvalue errors within 10 pcm and pin-power differences within 0.5%), but due to performance limitations of the current fixed-source solver, improvements to solver efficiency will be addressed in future work. Verification tests were performed on graphite-moderated TRISO-fueled two-dimensional core benchmark problems representing gas-cooled microreactors, heat pipe-cooled microreactors, gas-cooled pebble-bed reactors, and fluoride salt-cooled high-temperature reactors. Across all cases, Griffin showed excellent agreement with Serpent2 continuous energy Monte Carlo solutions: eigenvalue errors within 200 pcm, pin-power root-mean-square errors within 2%, and control rod and drum worth errors less than 2%. It should be noted that, for the benchmark problem, cross section generation contributed less than 3% of the total simulation times. These results demonstrate that Griffin’s online cross section generation capability delivers accurate and efficient reactor physics solutions across a wide spectrum of TRISO-fueled advanced reactor designs. With further improvements to the fine-group fixed-source solver and planned extensions to depletion, transients, and coupled neutron–gamma transport, Griffin will be well-positioned to become a powerful and comprehensive tool for advanced reactor analysis.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

Systematic study of finite-size effects in quantum Monte Carlo calculations of real metallic systems

We present a systematic and comprehensive study of finite-size effects in diffusion quantum Monte Carlo calculations of metals. Several previously introduced schemes for correcting finite-size errors are compared for accuracy and efficiency, and practical improvements are introduced. In particular, we test a simple but efficient method of finite-size correction based on an accurate combination of twist averaging and density functional theory. Our diffusion quantum Monte Carlo results for lithium and aluminum, as examples of metallic systems, demonstrate excellent agreement between all of the approaches considered.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Interfraction rotation of the prostate as evaluated by kilovoltage X-ray fiducial marker imaging in intensity-modulated radiotherapy of localized prostate cancer

To quantify the daily rotation of the prostate during a radiotherapy course using stereoscopic kilovoltage (kV) x-ray imaging and intraprostatic fiducials for localization and positioning correction. From 2005 to 2009, radio-opaque fiducial markers were inserted into 38 patients via perineum into the prostate. The ExacTrac/Novalis Body X-ray 6-day image acquisition system (ET/NB; BrainLab AG, Feldkirchen, Germany) was used to determine and correct the target position. During the first period in 10 patients we recorded all rotation errors but used only Y (table) for correction. For the next 28 patients we used for correction all rotational coordinates, i.e., in addition Z (superior-inferior [SI] or roll) and X (left-right [LR] or tilt/pitch) according to the fiducial marker position by use of the Robotic Tilt Module and Varian Exact Couch. Rotation correction was applied above a threshold of 1 Degree-Sign displacement. The systematic and random errors were specified. Overall, 993 software-assisted rotational corrections were performed. The interfraction rotation errors of the prostate as assessed from the radiodense surrogate markers around the three axes Y, Z, and X were on average 0.09, -0.52, and -0.01 Degree-Sign with standard deviations of 2.01, 2.30, and 3.95 Degree-Sign , respectively. The systematic uncertainty per patient for prostate rotation was estimated with 2.30, 1.56, and 4.13 Degree-Sign and the mean random components with 1.81, 2.02, and 3.09 Degree-Sign . The largest rotational errors occurred around the X-axis (pitch), but without preferring a certain orientation. Although the error around Z (roll) can be compensated on average by a transformation with 4 coordinates, a significant error around X remains and advocates the full correction with 6 coordinates. Rotational errors as assessed via daily stereoscopic online imaging are significant and dominate around X. Rotation possibly degrades the dosimetric coverage of the target volume and may require suitable strategies for correction.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2021

Modeling protein structures from predicted contacts with modern molecular dynamics potentials: accuracy, sensitivity, and refinement

Protein structure prediction has become increasingly popular and successful in recent years. An essential step for fragment-free, template-free methods is the generation of a final three-dimensional protein model from a set of predicted amino acid contacts that are often described by interresidue pairwise atomic distances. Here we explore the use of modern, open-source molecular dynamics (MD) engines, which have been continually developed over the last three decades with all-atom Hamiltonians to model biomolecular structure and dynamics, to generate accurate protein structures starting from a set of inferred pairwise distances. Additionally, the ability of MD empirical physical potentials to correct inaccuracies in the predicted geometries is tested. We rigorously characterize the effect of modeling parameters on results, the effect of different amounts of error in the predicted distances on the final structures, and test the ability of post-processing analysis to sort the best models out of a set of statistical replicas. We find that with exact distances and with noisy distances, the method can produce excellent structural models, and that the molecular dynamics force field seems to help correct errors in distance predictions, resisting the effects of applied noise.

Davidson, Russ↗
DOE OSTI2014

Redshift evolution of the dynamical properties of massive galaxies from SDSS-III/BOSS

We study the redshift evolution of the dynamical properties of ∼180, 000 massive galaxies from SDSS-III/BOSS combined with a local early-type galaxy sample from SDSS-II in the redshift range 0.1 ≤ z ≤ 0.6. The typical stellar mass of this sample is M{sub *} ∼2 × 10{sup 11} M{sub ☉}. We analyze the evolution of the galaxy parameters effective radius, stellar velocity dispersion, and the dynamical to stellar mass ratio with redshift. As the effective radii of BOSS galaxies at these redshifts are not well resolved in the Sloan Digital Sky Survey (SDSS) imaging we calibrate the SDSS size measurements with Hubble Space Telescope/COSMOS photometry for a sub-sample of galaxies. We further apply a correction for progenitor bias to build a sample which consists of a coeval, passively evolving population. Systematic errors due to size correction and the calculation of dynamical mass are assessed through Monte Carlo simulations. At fixed stellar or dynamical mass, we find moderate evolution in galaxy size and stellar velocity dispersion, in agreement with previous studies. We show that this results in a decrease of the dynamical to stellar mass ratio with redshift at >2σ significance. By combining our sample with high-redshift literature data, we find that this evolution of the dynamical to stellar mass ratio continues beyond z ∼ 0.7 up to z > 2 as M{sub dyn}/M{sub *} ∼(1 + z){sup –0.30±0.12}, further strengthening the evidence for an increase of M{sub dyn}/M{sub *} with cosmic time. This result is in line with recent predictions from galaxy formation simulations based on minor merger driven mass growth, in which the dark matter fraction within the half-light radius increases with cosmic time.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Study of orbit correction for eRHIC FFAG design

The unique feature of the orbits in the eRHIC Fixed Field Alternating Gradient (FFAG) design is that multiple accelerating and decelerating bunches pass through the same magnets with different horizontal offsets. Therefore, it is critical for the eRHIC FFAG to correct multiple orbits in the same vacuum pipe for better spin transmission and alignment of colliding beams. In this report, the effects on orbits from multiple error sources will be studied. The orbit correction method will be described and results will be presented.

43 PARTICLE ACCELERATORS↗
DOE OSTI2017

Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors

Here, this work constitutes a comprehensive and improved account of electronic-structure and mechanical properties of silicon-nitride (${\rm Si}_{3}$ ${\rm N}_{4}$ ) polymorphs via van Leeuwen and Baerends (LB) exchange-corrected local density approximation (LDA) that enforces the exact exchange potential asymptotic behavior. The calculated lattice constant, bulk modulus, and electronic band structure of ${\rm Si}_{3}$ ${\rm N}_{4}$ polymorphs are in good agreement with experimental results. We also show that, for a single electron in a hydrogen atom, spherical well, or harmonic oscillator, the LB-corrected LDA reduces the (self-interaction) error to exact total energy to ~10%, a factor of three to four lower than standard LDA, due to a dramatically improved representation of the exchange-potential.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Quasi real time in vivo dosimetry for VMAT

Purpose: Results about the feasibility of a method for quasi real timein vivo dosimetry (IVD) at the isocenter point for volumetric modulated arc therapy (VMAT) are here reported. The method is based on correlations between the EPID signal and the dose on the beam central axis. Moreover, the γ-analysis of EPID images was adopted to verify off-axis reproducibility of fractionated plan delivery. Methods: An algorithm to reconstructin vivo the isocenter dose, D{sub iso}, for RapidArc treatments has been developed. 20 VMAT plans, optimized with two opposite arcs, for prostate, pancreas, and head treatments have been delivered by a Varian linac both to a conic PMMA phantom with elliptical section and to patients. The ratios R between reconstructed D{sub iso} and the planned doses were determined for phantom and patient irradiations adopting an acceptance criterion of ±5%. In total, 40 phantom checks and 400 patient checks were analyzed. Moreover, 3% and 3 mm criteria were adopted for portal image γ-analysis to assess patient irradiation reproducibility. Results: The average ratio R, between reconstructed and planned doses for the PMMA phantom irradiations was equal to 1.007 ± 0.024. When the IVD method was applied to the 20 patients, the average R ratio was equal to 1.003 ± 0.017 and 96% of the tests were within the acceptance criteria. The portal image γ-analysis supplied 88% of the tests within the pass rates γ{sub mean} ≤ 0.4 and P{sub γ<1} ≥ 98%. All the warnings were understood comparing the CT and the cone beam CT images and in one case a patient's setup error was detected and corrected for the successive fractions. Conclusions: This preliminary experience suggests that the method is able to detect dosimetric errors in quasi real time at the end of the therapy session. The authors intend to extend this procedure to other pathologies with the integration of in-room imaging verification by cone beam CT.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

Correction of confidence intervals in excess relative risk models using Monte Carlo dosimetry systems with shared errors

Introduction: Measurement errors are ubiquitous in epidemiological studies, especially for doses arising from environmental and occupational exposures, which are difficult to assess. Correction methods for independent measurement errors, have been comprehensively described elsewhere, including regression calibration, simulation extrapolation (SIMEX), etc. However, when exposure estimates are constructed using complicated physical and biological models, uncertainties in the dosimetry system can become very complex. In such systems, uncertainties in some parameters may affect a large group of study participants simultaneously, and hence are “shared” as opposed to independent dosimetric uncertainties. Representing the structure of the uncertainty in the dosimetry by providing multiple realizations of possible dose has been described for several studies. The goal of this paper is to implement, and explore the properties of, a generalized estimating equation-based approach to shared uncertainties based on principles described in an earlier paper. Methods: The effects of shared and unshared dosimetry error on parameter estimates and confidence intervals in a generalized excess relative risk model are examined. A post-hoc correction method is implemented that constructs corrected confidence intervals based on an underlying variance structure described in an earlier paper. In this correction method it is assumed that the estimated slope parameter in a linear excess relative risk model is distributed as a mixture of normal and lognormal components. A simulation study of the behavior of this correction was developed based on multiple realizations provided by the Monte Carlo dosimetry system used for the plutonium exposures in the Mayak Worker Cohort and a risk model with close similarity to that used in analyses of lung cancer data in that cohort. Results: In the simulation study we found that shared dose errors severely degraded the coverage probabilities of confidence limits for the slope parameter in the linear excess relative risk model relating uncertain exposure to lung cancer risk. Using our correction method to adjust the confidence intervals provided much improved coverage probabilities for this parameter. A smaller amount of degradation in confidence interval coverage for other parameters (e.g. those in the baseline and dose modification terms) was noted, and the proposed correction method also improved coverage for these parameters as well. Discussion: Compared to other recently described methods our proposed correction method relies on relatively familiar software to fit dose response models. The basic modeling philosophy described here first uses existing Poisson regression methods to estimate parameters in the excess relative risk model; in this first stage mean dose (computed from the multiple realizations) is used as the independent variable in the regression. Once the model is fit we then correct (widen) the standard errors for all parameters using the proposed correction method. The simulation studies indicate that the methods described here are an important contribution to the available tools for dealing with shared measurement errors in complex risk analysis.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2015

Optics correction for the multi-pass FFAG ERL machine eRHIC

Gradient errors in the multi-pass Fixed Field Alternating Gradient (FFAG) Energy Recovery Linac (ERL) machine, eRHIC, distort the beam orbit and therefore cause emittance increase. The localization and correction of gradient errors are essential for an effective orbit correction and emittance preservation. In this report, the methodology and simulation of optics correction for the multi-pass FFAG ERL machine eRHIC will be presented.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

NEMA NU 2-2012 performance studies for the SiPM-based ToF-PET component of the GE SIGNA PET/MR system

Purpose: The GE SIGNA PET/MR is a new whole body integrated time-of-flight (ToF)-PET/MR scanner from GE Healthcare. The system is capable of simultaneous PET and MR image acquisition with sub-400 ps coincidence time resolution. Simultaneous PET/MR holds great potential as a method of interrogating molecular, functional, and anatomical parameters in clinical disease in one study. Despite the complementary imaging capabilities of PET and MRI, their respective hardware tends to be incompatible due to mutual interference. In this work, the GE SIGNA PET/MR is evaluated in terms of PET performance and the potential effects of interference from MRI operation. Methods: The NEMA NU 2-2012 protocol was followed to measure PET performance parameters including spatial resolution, noise equivalent count rate, sensitivity, accuracy, and image quality. Each of these tests was performed both with the MR subsystem idle and with continuous MR pulsing for the duration of the PET data acquisition. Most measurements were repeated at three separate test sites where the system is installed. Results: The scanner has achieved an average of 4.4, 4.1, and 5.3 mm full width at half maximum radial, tangential, and axial spatial resolutions, respectively, at 1 cm from the transaxial FOV center. The peak noise equivalent count rate (NECR) of 218 kcps and a scatter fraction of 43.6% are reached at an activity concentration of 17.8 kBq/ml. Sensitivity at the center position is 23.3 cps/kBq. The maximum relative slice count rate error below peak NECR was 3.3%, and the residual error from attenuation and scatter corrections was 3.6%. Continuous MR pulsing had either no effect or a minor effect on each measurement. Conclusions: Performance measurements of the ToF-PET whole body GE SIGNA PET/MR system indicate that it is a promising new simultaneous imaging platform.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

The Importance of Addressing Disagreements Between Nominal and Effective Treatments During Bat Mortality Minimization Validation Studies

As the wind energy industry grows, so too does our need for effective and low-cost bat mortality minimization solutions. Despite knowledge gaps in our understanding of what drives bats to collide with spinning turbines, minimization solutions have shown success during validation studies. Curtailment has been consistently effective, reducing bat mortality from 33%-79%, depending on the curtailment scenario and species present. Several validation studies have demonstrated deterrent solutions, specifically ultrasonic deterrents, to be effective, but overall, more variable compared to curtailment solutions. Further, a study combining curtailment with ultrasonic deterrents produced encouraging results, finding that adding ultrasonic deterrents to turbines that were designated to curtail, significantly reduced mortality rates compared to curtailment only turbines. Despite positive results, the strength of inference achieved with validation studies is limited by methodological constraints associated with appropriately assigning fatalities to treatments. Because of the temporal separation between when a bat collides with a turbine and when it is discovered during a ground-based carcass survey, we must assign carcasses to a treatment that ran during the prior night(s). This process may introduce errors at multiple stages. First, for studies that rotate treatments among turbines, mortality surveyors must be confident that carcasses are 'fresh' such that mortalities are correctly assigned to the treatment from the previous night(s). Second, we must reconcile any misalignments between how we assign treatments and how we implement treatments (e.g., turbines assigned with a deterrent treatment may be implemented as another treatment when deterrent devices are not operating as designed). Finally, for curtailment solutions, it is critical to recognize that measured effects are a function of not just the treatment as implemented but the proportion of the night the treatment is realized (e.g., if wind speeds are greater than the curtailment treatment cut-in speed for the entire night, we cannot expect there to me any differences in mortality reduction relative to control turbines). Using a dataset collected between June and October 2017, that rotated 3 treatments (Deterrent Only, 5 m/s Curtail only, and 5 m/s Curtail & Deterrent) and 1 control condition across 16 turbines each night, we explored the importance and implications of accounting for potential errors in assigning fatalities to treatments. We present preliminary results comparing the mortality associated with error-corrected treatments and control conditions highlighting how the measured effect of a treatment (mortality) greatly depends on site specific implementation.

bats↗
DOE OSTI2014

Communication: Self-interaction correction with unitary invariance in density functional theory

Standard spin-density functionals for the exchange-correlation energy of a many-electron ground state make serious self-interaction errors which can be corrected by the Perdew-Zunger self-interaction correction (SIC). We propose a size-extensive construction of SIC orbitals which, unlike earlier constructions, makes SIC computationally efficient, and a true spin-density functional. The SIC orbitals are constructed from a unitary transformation that is explicitly dependent on the non-interacting one-particle density matrix. When this SIC is applied to the local spin-density approximation, improvements are found for the atomization energies of molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Publisher Correction: High-harmonic generation from solids

In the version of this Review Article originally published, in Fig. 2b, the label ‘Inter-band current’ should have read ‘Intra-band current’. This error has now been corrected in the online versions.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2013

Dosimetric errors during treatment of centrally located lung tumors with stereotactic body radiation therapy: Monte Carlo evaluation of tissue inhomogeneity corrections

Early experience with stereotactic body radiation therapy (SBRT) of centrally located lung tumors indicated increased rate of high-grade toxicity in the lungs. These clinical results were based on treatment plans that were computed using pencil beam–like algorithms and without tissue inhomogeneity corrections. In this study, we evaluated the dosimetric errors in plans with and without inhomogeneity corrections and with planning target volumes (PTVs) that were within the zone of the proximal bronchial tree (BT). For 10 patients, the PTV, lungs, and sections of the BT either inside or within 2 cm of the PTV were delineated. Two treatment plans were generated for each patient using the following dose-calculation methods: (1) pencil beam (PB) algorithm without inhomogeneity correction (IC) (PB − IC) and (2) PB with inhomogeneity correction (PB + IC). Both plans had identical beam geometry but different beam segment shapes and monitor units (MU) to achieve similar conformal dose coverage of PTV. To obtain the baseline dose distributions, each plan was recalculated using a Monte Carlo (MC) algorithm by keeping MUs the same in the respective plans. The median maximum dose to the proximal BT and PTV dose coverage in the PB + IC plans were overestimated by 8% and 11%, respectively. However, the median maximum dose to the proximal BT and PTV dose coverage in PB − IC plans were underestimated by 15% and 9%. Similar trends were observed in low-dose regions of the lung within the irradiated volume. Our study indicates that dosimetric bias introduced by unit tissue density plans cannot be characterized as underestimation or overestimation of dose without taking the tumor location into account. This issue should be considered when analyzing clinical toxicity data from early lung SBRT trials that utilized unit tissue density for dose calculations.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2015

Fault tolerance in an inner-outer solver: A GVR-enabled case study

Resilience is a major challenge for large-scale systems. It is particularly important for iterative linear solvers, since they take much of the time of many scientific applications. We show that single bit flip errors in the Flexible GMRES iterative linear solver can lead to high computational overhead or even failure to converge to the right answer. Informed by these results, we design and evaluate several strategies for fault tolerance in both inner and outer solvers appropriate across a range of error rates. We implement them, extending Trilinos’ solver library with the Global View Resilience (GVR) programming model, which provides multi-stream snapshots, multi-version data structures with portable and rich error checking/recovery. Lastly, experimental results validate correct execution with low performance overhead under varied error conditions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Does DFT+U mimic hybrid density functionals?

Here, this work examines the question of how a Hubbard U correction to a local exchange–correlation functional compares with adding Hartree–Fock exchange to a local functional for both solid-state and molecular properties. We compute a solid-state property, namely the band gap, and thermochemical molecular properties, in particular main-group bond energies, transition-metal–ligand bond energies, and barrier heights, to elucidate whether the DFT+U method mimics hybrid DFT. We find that a calculation with a Hubbard U correction may or may not mimic a hybrid functional – depending on the atom, the subshell, and the property to which it is applied. For band gaps, we find that adding a Hubbard U correction to the valence d orbitals of transition metals increases the band gap, which thereby gets closer to the experimental value, while adding a Hubbard U correction to valence s or p orbitals of main group elements need not always increase the band gap. For molecular thermochemistry, we find that adding a Hubbard U correction to a local density functional need not have the same effect as adding Hartree–Fock exchange to a local density functional. For example when compared to a local DFT, hybrid DFT increases the barrier height in all cases, but DFT+U does not always increase the barrier height. For the band gaps of transition metal monoxides, the Hubbard-corrected results lowered the mean errors significantly and were comparable to what could be achieved with a much more expensive hybrid functional, but for reaction barrier heights and bond energies the Hubbard correction can lower the mean error by approximately a kcal/mol. As part of the analysis, we also compare VASP and Gaussian 09 calculations for the same density functional.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Method and apparatus for reconstructing in-cylinder pressure and correcting for signal decay

A method comprises steps for reconstructing in-cylinder pressure data from a vibration signal collected from a vibration sensor mounted on an engine component where it can generate a signal with a high signal-to-noise ratio, and correcting the vibration signal for errors introduced by vibration signal charge decay and sensor sensitivity. The correction factors are determined as a function of estimated motoring pressure and the measured vibration signal itself with each of these being associated with the same engine cycle. Accordingly, the method corrects for charge decay and changes in sensor sensitivity responsive to different engine conditions to allow greater accuracy in the reconstructed in-cylinder pressure data. An apparatus is also disclosed for practicing the disclosed method, comprising a vibration sensor, a data acquisition unit for receiving the vibration signal, a computer processing unit for processing the acquired signal and a controller for controlling the engine operation based on the reconstructed in-cylinder pressure.

47 OTHER INSTRUMENTATION↗