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DOE OSTI2022

Multigroup Examination of Nickel-Reflected HEU System

Critical configurations of HEU-MET-FAST-003 (HMF-003) from the International Criticality Safety Benchmark Evaluation Project Handbook were modeled for addition into the Verified, Archived Library of Inputs and Data maintained at Oak Ridge National Laboratory. HMF-003 contains models of a highly enriched uranium sphere with a spherical metal reflector of natural uranium, tungsten carbide, or nickel. For these simple models, good agreement is expected between the k eff calculated with continuous-energy (CE) and multigroup (MG) transport. However, using the CSAS5 sequence of the SCALE 6.2.4 package, the 8 in. thick nickel reflector model resulted in a difference of around 1.2 % Δ k . Results presented a clear indication of poor performance for the SCALE 252-group based on ENDF/B-VII.1 cross section library for this model. The bias was investigated over a range of nickel thickness and then compared with other MG libraries available in SCALE 6.2.4. As the nickel thickness increases, the MG k eff deviates from the CE result, confirming a performance issue with the MG calculation. Additionally, the reactions were compared between the two libraries to help determine the cause of k eff bias. Finally, additional MG libraries within SCALE 6.3 and based on ENDF/B-VII.1 and ENDF/B-VIII were reviewed. The 302-group and 1597-group result in significant improvements compared with the 252-group library. Nickel cross sections were modified from ENDF/B-VII.1 to ENDF/B-VIII. For the ENDF/B-VIII library, the deviation between the CE libraries and MG libraries is less pronounced than for ENDF/VII.1, except for the 1597-group. This examination clearly indicates the importance of validating calculations with applicable benchmark experiments and caution when using MG libraries.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2019

A metric for evaluating conformance robustness during geologic CO 2 sequestration operations

A metric for quantifying the robustness of a designation of conformance of a geologic CO 2 sequestration (GCS) project during its operational phase is developed and demonstrated. Conformance in this context is a measure of the degree to which the sequestration system is understood and can be accurately modeled along with the degree to which the storage system is performing as designed. The robustness of conformance quantifies the degree to which parameter values can deviate from their current nominal estimates and still produce model forecasts that meet the performance criteria for the GCS operation. We develop and demonstrate the approach on a simplified scenario to illustrate the concept using a single uncertain parameter (homogeneous reservoir permeability) and a single performance criterion (critical pressure at a monitoring well in the reservoir; i.e., one that may displace brine from the reservoir to an overlying drinking water aquifer for example). Increased confidence in conformance assessment as more monitoring data are obtained is incorporated through the standard error of the coefficient (reservoir permeability in the case presented here), which we designate as the concordance metric. As more monitoring data become available during the course of the GCS operation, the standard error of the coefficient decreases (in general), thereby leading to increased conformance robustness as a larger deviation from nominal is required to fail to meet performance criteria. Increasing conformance robustness over time builds confidence that a GCS project will continue to meet performance criteria during the life-span of the project, thereby supporting designations of conformance. Furthermore a lack of conformance robustness provides a critical warning that the performance criteria of the GCS operation are not robust against probabilistic and non-probabilistic uncertainty in model conceptualization and/or model parameters.

58 GEOSCIENCES↗

DOE OSTI2010

Thermodynamics and Kinetics of Advanced Separations Systems – FY 2010 Summary Report

This report presents a summary of the work performed in the area of thermodynamics and kinetics of advanced separations systems under the Fuel Cycle Research and Development (FCR&D) program during FY 2010. Thermodynamic investigations into metal extraction dependencies on lactate and HDEHP have been performed. These metal distribution studies indicate a substantial deviation from the expected behavior at conditions that are typical of TALSPEAK process operational platform. These studies also identify that no thermodynamically stable mixed complexes exist in the aqueous solutions and increasing the complexity of the organic medium appears to influence the observed deviations. Following on from this, the first calorimetric measurement of the heat of extraction of americium across a liquid-liquid boundary was performed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

The size of the Proton: Recent Results from the PRad Experiment

Two new extremely high precision measurements of the proton rms charge radius performed in 2010-2013 with muonic hydrogen atom demonstrated up to six standard deviations smaller values than the accepted average from all previous experiments performed with different methods (scattering and atomic spectroscopy) on ordinary hydrogen. This discrepancy triggered the well-known ?proton radius puzzle? in hadronic physics. To address this puzzle, the PRad collaboration in spring of 2016 performed a novel magnetic-spectrometer-free ep-scattering experiment in Hall B at Jefferson Lab accumulating high statistics and a rich experimental data set. The specifics of the PRad experiment and the final physics results, including the extracted proton radius, as well as, the current status of the puzzle will be presented and discussed in this talk.

Gasparian, Ashot↗

DOE OSTI2018

Propagation topography of redox phase transformations in heterogeneous layered oxide cathode materials

Redox phase transformations are relevant to a number of metrics pertaining to the electrochemical performance of batteries. These phase transformations deviate from and are more complicated than the conventional theory of phase nucleation and propagation, owing to simultaneous changes of cationic and anionic valence states as well as the polycrystalline nature of battery materials. Herein, we propose an integrative approach of mapping valence states and constructing chemical topographies to investigate the redox phase transformation in polycrystalline layered oxide cathode materials under thermal abuse conditions. We discover that, in addition to the three-dimensional heterogeneous phase transformation, there is a mesoscale evolution of local valence curvatures in valence state topographies. The relative probability of negative and positive local valence curvatures alternates during the layered-to-spinel/rocksalt phase transformation. In conclusion, the implementation of our method can potentially provide a universal approach to study phase transformation behaviors in battery materials and beyond.

25 ENERGY STORAGE↗

DOE OSTI2017

The Power of Exclusion using Automated Osteometric Sorting: Pair‐Matching,

Abstract This study compares the original pair‐matching osteometric sorting model ( J Forensic Sci 2003 ;48:717) against two new models providing validation and performance testing across three samples. The samples include the Forensic Data Bank, USS Oklahoma , and the osteometric sorting reference used within the Defense POW / MIA Accounting Agency. A computer science solution to generating dynamic statistical models across a commingled assemblage is presented. The issue of normality is investigated showing the relative robustness against non‐normality and a data transformation to control for normality. A case study is provided showing the relative exclusion power of all three models from an active commingled case within the Defense POW / MIA Accounting Agency. In total, 14,357,220 osteometric t ‐tests were conducted. The results indicate that osteometric sorting performs as expected despite reference samples deviating from normality. The two new models outperform the original, and one of those is recommended to supersede the original for future osteometric sorting work.

Lynch, Jeffrey James↗

DOE OSTI2016

A novel approach to assess the treatment response using Gaussian random field in PET

Purpose: The assessment of early therapeutic response to anticancer therapy is vital for treatment planning and patient management in clinic. With the development of personal treatment plan, the early treatment response, especially before any anatomically apparent changes after treatment, becomes urgent need in clinic. Positron emission tomography (PET) imaging serves an important role in clinical oncology for tumor detection, staging, and therapy response assessment. Many studies on therapy response involve interpretation of differences between two PET images, usually in terms of standardized uptake values (SUVs). However, the quantitative accuracy of this measurement is limited. This work proposes a statistically robust approach for therapy response assessment based on Gaussian random field (GRF) to provide a statistically more meaningful scale to evaluate therapy effects. Methods: The authors propose a new criterion for therapeutic assessment by incorporating image noise into traditional SUV method. An analytical method based on the approximate expressions of the Fisher information matrix was applied to model the variance of individual pixels in reconstructed images. A zero mean unit variance GRF under the null hypothesis (no response to therapy) was obtained by normalizing each pixel of the post-therapy image with the mean and standard deviation of the pretherapy image. The performance of the proposed method was evaluated by Monte Carlo simulation, where XCAT phantoms (128{sup 2} pixels) with lesions of various diameters (2–6 mm), multiple tumor-to-background contrasts (3–10), and different changes in intensity (6.25%–30%) were used. The receiver operating characteristic curves and the corresponding areas under the curve were computed for both the proposed method and the traditional methods whose figure of merit is the percentage change of SUVs. The formula for the false positive rate (FPR) estimation was developed for the proposed therapy response assessment utilizing local average method based on random field. The accuracy of the estimation was validated in terms of Euler distance and correlation coefficient. Results: It is shown that the performance of therapy response assessment is significantly improved by the introduction of variance with a higher area under the curve (97.3%) than SUVmean (91.4%) and SUVmax (82.0%). In addition, the FPR estimation serves as a good prediction for the specificity of the proposed method, consistent with simulation outcome with ∼1 correlation coefficient. Conclusions: In this work, the authors developed a method to evaluate therapy response from PET images, which were modeled as Gaussian random field. The digital phantom simulations demonstrated that the proposed method achieved a large reduction in statistical variability through incorporating knowledge of the variance of the original Gaussian random field. The proposed method has the potential to enable prediction of early treatment response and shows promise for application to clinical practice. In future work, the authors will report on the robustness of the estimation theory for application to clinical practice of therapy response evaluation, which pertains to binary discrimination tasks at a fixed location in the image such as detection of small and weak lesion.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2014

A precision measurement of the neutron 2 . Probing the color force

The g 2 nucleon spin-dependent structure function measured in electron deep inelastic scattering contains information beyond the simple parton model description of the nucleon. It provides insight into quark-gluon correlations and a path to access the confining local color force a struck quark experiences just as it is hit by the virtual photon due to the remnant di-quark. The quantity d 2 , a measure of this local color force, has its information encoded in an x 2 weighted integral of a linear combination of spin structure functions g 1 and g 2 and thus is dominated by the valence-quark region at large momentum fraction x. To date, theoretical calculations and experimental measurements of the neutron d 2 differ by about two standard deviations. Therefore, JLab experiment E06-014, performed in Hall A, made a precision measurement of this quantity at two mean four momentum transfers values of 3.21 and 4.32 GeV 2 . Double spin asymmetries and absolute cross-sections were measured in both DIS and resonance regions by scattering longitudinally polarized electrons at beam energies of 4.74 and 5.89 GeV from a longitudinally and transversely polarized 3 He target. Results for the absolute cross-sections and spin structure functions on 3 He will be presented in the dissertation, as well as results for the neutron d 2 and extracted color forces.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Search for New Physics via EFT in collisions containing a top quark and a boosted Z or Higgs boson

We present a generator-level sensitivity study of physics beyond the Standard Model within the framework of Effective Field Theory (EFT). The targeted signal processes are single top quark production in association with a Lorentz-boosted Higgs or Z boson (tHq and tZq) in proton-proton collisions at a center-of-mass energy of 13.6 TeV. Event selection requires one electron or muon, a high-transverse-momentum, large-radius (AK8) jet reconstructing hadronic H → b̄b or Z → b̄b decays, at least two distinct, non-overlapping small-radius (AK4) jets with one originating from a b quark, and a missing transverse energy greater than 30 GeV. Signal and background samples are generated via Monte Carlo simulation using MadGraph with MadJax to perform EFT matrix-element calculations. Deviations from the Standard Model are parametrized through dimension-six EFT operators that probe modified top quark interactions. This generator-level study identifies kinematic observables with enhanced sensitivity to EFT operators and motivates future reconstruction-level analyses of tHq and tZq channels.

Meshramkar, Daniel [Baylor U., Waco]↗

DOE OSTI2026

Search for New Physics via EFT in collisions containing a top quark and a boosted Z or Higgs boson

Meshramkar, Daniel [Baylor U., Waco]↗

DOE OSTI2013

Random effects of fissile lumps in molten salt reactors

The problem of the effect of fissile lumps spatially appearing in a random fashion inside a fluid fuel reactor is addressed. The effect on reactivity is evaluated by means of first-order perturbation theory. The analysis is carried out in diffusion theory with the presence of delayed neutron emissions in one dimensional plane geometry. The estimation of the mean value and standard deviation of the reactivity inserted is performed by Monte Carlo simulations and a deterministic quadrature approach, to compare the methods in terms of computational effort and the accuracy of the results. The results presented show that the effects constitute an important issue in the assessment of these innovative systems. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2015

Genetic algorithm based task reordering to improve the performance of batch scheduled massively parallel scientific applications

The growth in size of networked high performance computers along with novel accelerator-based node architectures has further emphasized the importance of communication efficiency in high performance computing. The world's largest high performance computers are usually operated as shared user facilities due to the costs of acquisition and operation. Applications are scheduled for execution in a shared environment and are placed on nodes that are not necessarily contiguous on the interconnect. Furthermore, the placement of tasks on the nodes allocated by the scheduler is sub-optimal, leading to performance loss and variability. Here, we investigate the impact of task placement on the performance of two massively parallel application codes on the Titan supercomputer, a turbulent combustion flow solver (S3D) and a molecular dynamics code (LAMMPS). Benchmark studies show a significant deviation from ideal weak scaling and variability in performance. The inter-task communication distance was determined to be one of the significant contributors to the performance degradation and variability. A genetic algorithm-based parallel optimization technique was used to optimize the task ordering. This technique provides an improved placement of the tasks on the nodes, taking into account the application's communication topology and the system interconnect topology. As a result, application benchmarks after task reordering through genetic algorithm show a significant improvement in performance and reduction in variability, therefore enabling the applications to achieve better time to solution and scalability on Titan during production.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Creating Zipper-Like van der Waals Gap Discontinuity in Low-Temperature-Processed Nanostructured PbBi 2 n Te 1+3 n : Enhanced Phonon Scattering and Improved Thermoelectric Performance

Nanoengineered materials can embody distinct atomic structures which deviate from that of the bulk-grain counterpart and induce significantly modified electronic structures and physical/chemical properties. The phonon structure and thermal properties, which can also be potentially modulated by the modified atomic structure in nanostructured materials, however, are seldom investigated. Employed here is a mild approach to fabricate nanostructured PbBi 2n Te 1+3n using a solution-synthesized PbTe-Bi 2 Te 3 nano-heterostructure as a precursor. The as-obtained monoliths have unprecedented atomic structure, differing from that of the bulk counterpart, especially the zipper-like van der Waals gap discontinuity and the random arrangement of septuple-quintuple layers. These structural motifs break the lattice periodicity and coherence of phonon transport, leading to ultralow thermal conductivity and excellent thermoelectric z T.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

TU-H-207A-02: Relative Importance of the Various Factors Influencing the Accuracy of Monte Carlo Simulated CT Dose Index

Purpose: Monte Carlo simulation is a frequently used technique for assessing patient dose in CT. The accuracy of a Monte Carlo program is often validated using the standard CT dose index (CTDI) phantoms by comparing simulated and measured CTDI{sub 100}. To achieve good agreement, many input parameters in the simulation (e.g., energy spectrum and effective beam width) need to be determined. However, not all the parameters have equal importance. Our aim was to assess the relative importance of the various factors that influence the accuracy of simulated CTDI{sub 100}. Methods: A Monte Carlo program previously validated for a clinical CT system was used to simulate CTDI{sub 100}. For the standard CTDI phantoms (32 and 16 cm in diameter), CTDI{sub 100} values from central and four peripheral locations at 70 and 120 kVp were first simulated using a set of reference input parameter values (treated as the truth). To emulate the situation in which the input parameter values used by the researcher may deviate from the truth, additional simulations were performed in which intentional errors were introduced into the input parameters, the effects of which on simulated CTDI{sub 100} were analyzed. Results: At 38.4-mm collimation, errors in effective beam width up to 5.0 mm showed negligible effects on simulated CTDI{sub 100} (<1.0%). Likewise, errors in acrylic density of up to 0.01 g/cm{sup 3} resulted in small CTDI{sub 100} errors (<2.5%). In contrast, errors in spectral HVL produced more significant effects: slight deviations (±0.2 mm Al) produced errors up to 4.4%, whereas more extreme deviations (±1.4 mm Al) produced errors as high as 25.9%. Lastly, ignoring the CT table introduced errors up to 13.9%. Conclusion: Monte Carlo simulated CTDI{sub 100} is insensitive to errors in effective beam width and acrylic density. However, they are sensitive to errors in spectral HVL. To obtain accurate results, the CT table should not be ignored. This work was supported by a Faculty Research and Development Award from Cleveland State University.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

SU-D-213-05: Design, Evaluation and First Applications of a Off-Site State-Of-The-Art 3D Dosimetry System

Purpose: To design, construct and commission a prototype in-house three dimensional (3D) dose verification system for stereotatic body radiotherapy (SBRT) verification at an off-site partner institution. To investigate the potential of this system to achieve sufficient performance (1mm resolution, 3% noise, within 3% of true dose reading) for SBRT verification. Methods: The system was designed utilizing a parallel ray geometry instigated by precision telecentric lenses and an LED 630nm light source. Using a radiochromic dosimeter, a 3D dosimetric comparison with our gold-standard system and treatment planning software (Eclipse) was done for a four-field box treatment, under gamma passing criteria of 3%/3mm/10% dose threshold. Post off-site installation, deviations in the system’s dose readout performance was assessed by rescanning the four-field box irradiated dosimeter and using line-profiles to compare on-site and off-site mean and noise levels in four distinct dose regions. As a final step, an end-to-end test of the system was completed at the off-site location, including CT-simulation, irradiation of the dosimeter and a 3D dosimetric comparison of the planned (Pinnacle{sup 3}) to delivered dose for a spinal SBRT treatment(12 Gy per fraction). Results: The noise level in the high and medium dose regions of the four field box treatment was relatively 5% pre and post installation. This reflects the reduction in positional uncertainty through the new design. This At 1mm dose voxels, the gamma pass rates(3%,3mm) for our in-house gold standard system and the off-site system were comparable at 95.8% and 93.2% respectively. Conclusion: This work will describe the end-to-end process and results of designing, installing, and commissioning a state-of-the-art 3D dosimetry system created for verification of advanced radiation treatments including spinal radiosurgery.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Uncertainty Analysis and Software Verification

Uncertainty analyses are an important part of calibrations and testing. They allow researchers insight on how to reduce and mitigate errors in testing. Each device used in testing introduces error in a system, as well as other sources such as environmental conditions, electronics, analog to digital, and random errors. Each source is carefully examined to identify how much error it introduces to a system. These sources are then combined using various methods of uncertainty calculations. To verify and validate software, a manual calculation is required to ensure the software is performing as intended. Using Excel to verify the calculations, we can identify discrepancies within the software. The root of the sum of the squares uncertainty (RSS) is used to find the combined uncertainty of a device at one and two standard deviations of the mean. Calibrations on accelerometers are performed using a vibration system along with a back-toback reference accelerometer. The vibration system takes a reference point at 100Hz frequency at 10g amplitude. The sensitivities are collected at each dialed in frequency. The sensitivity of the device represents the electrical output of the UUT (mV, pC, etc.) per unit of acceleration (g). The full history of sensitivities of selected accelerometers are used to find the averaged, standard deviation, and uncertainty of the device at each frequency tested. The uncertainty calculations from excel and the software are then compared.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Predicting Intensive Care Unit Length of Stay and Mortality Using Patient Vital Signs: Machine Learning Model Development and Validation

Background: Patient monitoring is vital in all stages of care. In particular, intensive care unit (ICU) patient monitoring has the potential to reduce complications and morbidity, and to increase the quality of care by enabling hospitals to deliver higher-quality, cost-effective patient care, and improve the quality of medical services in the ICU. Objective: We here report the development and validation of ICU length of stay and mortality prediction models. The models will be used in an intelligent ICU patient monitoring module of an Intelligent Remote Patient Monitoring (IRPM) framework that monitors the health status of patients, and generates timely alerts, maneuver guidance, or reports when adverse medical conditions are predicted. Methods: We utilized the publicly available Medical Information Mart for Intensive Care (MIMIC) database to extract ICU stay data for adult patients to build two prediction models: one for mortality prediction and another for ICU length of stay. For the mortality model, we applied six commonly used machine learning (ML) binary classification algorithms for predicting the discharge status (survived or not). For the length of stay model, we applied the same six ML algorithms for binary classification using the median patient population ICU stay of 2.64 days. For the regression-based classification, we used two ML algorithms for predicting the number of days. We built two variations of each prediction model: one using 12 baseline demographic and vital sign features, and the other based on our proposed quantiles approach, in which we use 21 extra features engineered from the baseline vital sign features, including their modified means, standard deviations, and quantile percentages. Results: We could perform predictive modeling with minimal features while maintaining reasonable performance using the quantiles approach. The best accuracy achieved in the mortality model was approximately 89% using the random forest algorithm. The highest accuracy achieved in the length of stay model, based on the population median ICU stay (2.64 days), was approximately 65% using the random forest algorithm. Conclusions: The novelty in our approach is that we built models to predict ICU length of stay and mortality with reasonable accuracy based on a combination of ML and the quantiles approach that utilizes only vital signs available from the patient’s profile without the need to use any external features. This approach is based on feature engineering of the vital signs by including their modified means, standard deviations, and quantile percentages of the original features, which provided a richer dataset to achieve better predictive power in our models.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Nonplanar effects in simulations of laser-driven ejecta microjet experiments

Recent experiments of laser-driven ejecta microjets performed at OMEGA 60 reveal tortuous jets whereby the jets appear to deviate from their initial trajectory as they travel in vacuum. To understand these data, we perform two dimensional numerical simulations, considering different target thicknesses, pressures, and models of the drive conditions. In particular, modeling the finite laser spot size appears essential in reproducing qualitatively the non-planar shock observed in the experiment. Simulations capture jet deflection by accounting for a slight misalignment of the laser pointing with respect to the groove axis along with spatial variation of the laser pulse intensity. The principal physical mechanism appears to be that lateral momentum is imparted by release waves arising from the non-planar drive. The induced off-axis velocity is small in comparison to the jet axial velocity but integrates into a pronounced deflection over the course of the experiment. The analysis of jet axial and lateral mass distributions is found to be reproduced reasonably by the simulations. Simulated radiographs are in qualitative agreement with the experiments, though their differences point to potential shortcomings in modeling strictly three-dimensional experiments using two-dimensional hydrodynamic simulations. The simple analysis is able to explain part of the observed discrepancy in simulated vs experimental jet masses.

42 ENGINEERING↗