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DOE OSTI2016

Conjunctive management of surface and groundwater resources under projected future climate change scenarios

Our study introduces a mixed integer linear fractional programming (MILFP) method to optimize conjunctive use of future surface water and groundwater resources under projected climate change scenarios. The conjunctive management model maximizes the ratio of groundwater usage to reservoir water usage. Future inflows to the reservoirs were estimated from the future runoffs projected through hydroclimate modeling considering the Variable Infiltration Capacity model, and 11 sets of downscaled Coupled Model Intercomparison Project phase 5 global climate model projections. Bayesian model averaging was adopted to quantify uncertainty in future runoff projections and reservoir inflow projections due to uncertain future climate projections. Optimized conjunctive management solutions were investigated for a water supply network in northern Louisiana which includes the Sparta aquifer. Runoff projections under climate change scenarios indicate that runoff will likely decrease in winter and increase in other seasons. Ultimately, results from the developed conjunctive management model with MILFP indicate that the future reservoir water, even at 2.5% low inflow cumulative probability level, could counterbalance groundwater pumping reduction to satisfy demands while improving the Sparta aquifer through conditional groundwater head constraint.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems

The effective fragment molecular orbital (EFMO) method has been developed to predict the total energy of a very large molecular system accurately (with respect to the underlying quantum mechanical method) and efficiently by taking advantage of the locality of strong chemical interactions and employing a two-level hierarchical parallelism. The accuracy of the EFMO method is partly attributed to the accurate and robust intermolecular interaction prediction between distant fragments, in particular, the many-body polarization and dispersion effects, which require the generation of static and dynamic polarizability tensors by solving the coupled perturbed Hartree–Fock (CPHF) and time-dependent HF (TDHF) equations, respectively. Solving the CPHF and TDHF equations is the main EFMO computational bottleneck due to the inefficient (serial) and I/O-intensive implementation of the CPHF and TDHF solvers. In this work, the efficiency and scalability of the EFMO method are significantly improved with a new CPU memory-based implementation for solving the CPHF and TDHF equations that are parallelized by either message passing interface (MPI) or hybrid MPI/OpenMP. Here, the accuracy of the EFMO method is demonstrated for both covalently bonded systems and noncovalently bound molecular clusters by systematically examining the effects of basis sets and a key distance-related cutoff parameter, R cut . R cut determines whether a fragment pair (dimer) is treated by the chosen ab initio method or calculated using the effective fragment potential (EFP) method (separated dimers). Decreasing the value of Rcut increases the number of separated (EFP) dimers, thereby decreasing the computational effort. It is demonstrated that excellent accuracy (<1 kcal/mol error per fragment) can be achieved when using a sufficiently large basis set with diffuse functions coupled with a small R cut value. With the new parallel implementation, the total EFMO wall time is substantially reduced, especially with a high number of MPI ranks. Given a sufficient workload, nearly ideal strong scaling is achieved for the CPHF and TDHF parts of the calculation. For the first time, EFMO calculations with the inclusion of long-range polarization and dispersion interactions on a hydrated mesoporous silica nanoparticle with explicit water solvent molecules (more than 15k atoms) are achieved on a massively parallel supercomputer using nearly 1000 physical nodes. In addition, EFMO calculations on the carbinolamine formation step of an amine-catalyzed aldol reaction at the nanoscale with explicit solvent effects are presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Infrared laser induced population transfer and parity selection in {sup 14}NH{sub 3}: A proof of principle experiment towards detecting parity violation in chiral molecules

We have set up an experiment for the efficient population transfer by a sequential two photon—absorption and stimulated emission—process in a molecular beam to prepare quantum states of well defined parity and their subsequent sensitive detection. This provides a proof of principle for an experiment which would allow for parity selection and measurement of the time evolution of parity in chiral molecules, resulting in a measurement of the parity violating energy difference Δ{sub pv}E between enantiomers of chiral molecules. Here, we present first results on a simple achiral molecule demonstrating efficient population transfer (about 80% on the average for each step) and unperturbed persistence of a selected excited parity level over flight times of about 1.3 ms in the beam. In agreement with model calculations with and without including nuclear hyperfine structure, efficient population transfer can be achieved by a rather simple implementation of the rapid adiabatic passage method of Reuss and coworkers and considering also the stimulated Raman adiabatic passage technique of Bergmann and coworkers as an alternative. The preparation step uses two powerful single mode continuous wave optical parametric oscillators of high frequency stability and accuracy. The detection uses a sensitive resonantly enhanced multiphoton ionization method after free flight lengths of up to 0.8 m in the molecular beam. Using this technique, we were able to also resolve the nuclear hyperfine structure in the rovibrational levels of the ν{sub 1} and ν{sub 3} fundamentals as well as the 2ν{sub 4} overtone of {sup 14}NH{sub 3}, for which no previous data with hyperfine resolution were available. We present our new results on the quadrupole coupling constants for the ν{sub 1}, ν{sub 3}, and 2ν{sub 4} levels in the context of previously known data for ν{sub 2} and its overtone, as well as ν{sub 4}, and the ground state. Thus, now, {sup 14}N quadrupole coupling constants for all fundamentals and some overtones of {sup 14}NH{sub 3} are known and can be used for further theoretical analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

A Critical Review of the Circular Economy for Lithium-Ion Batteries and Photovoltaic Modules: Status, Challenges, and Opportunities

To meet net-zero emissions and cost targets for power production, recent analysis indicates that photovoltaic (PV) capacity in the United States could exceed 1 TW by 2050 alongside comparable levels of energy storage capacity, mostly from batteries. For comparison, the total U.S. utility-scale power capacity from all energy sources in 2020 was 1.2 TW (EIA 2022), of which solar satisfied approximately 3% (DOE 2021). With such massive scales of deployment, questions have arisen regarding issues of material supply for manufacturing, end-of-life management of technologies, environmental impacts across the life cycle, and economic costs to both individual consumers and society at large. A set of solutions to address these issues center on the development of a circular economy - shifting from a take-make-waste linear economic model to one that retains the value of materials and products as long as possible, recovering materials at end of life to recirculate back into the economy. With limited global experience, scholars and practitioners have begun to investigate circular economy pathways, focusing on applying novel technologies and analytical methods to fast-growing sectors like renewable energy. This critical review aims to synthesize the growing literature to identify key insights, gaps, and opportunities for research and implementation of a circular economy for two of the leading technologies that enable the transition to a renewable energy economy: solar PV and lithium-ion batteries (LIBs). We apply state-of-the-science systematic literature review procedures to critically analyze over 3,000 publications on the circular economy of solar PV and LIBs, categorizing those that pass a series of objective screens in ways that can illuminate the current state of the art, highlight existing impediments to a circular economy, and recommend future technological and analytical research. We conclude that while neither PV nor LIB industries have reached a circular economy, they are both on a path towards increased circularity. Based on our assessment of the state of current literature and scientific understanding, we recommend research move beyond its prior emphasis on recycling technology development to more comprehensively investigate other CE strategies, more holistically consider economic, environmental and policy aspects of CE strategies, increase leveraging of digital information systems that can support acceleration towards a CE, and to continue to study CE-related aspects of LIB and PV markets.

circular economy↗

DOE OSTI2016

Solvent hold tank sample results for MCU-16-53-55. January 2016 Monthly sample

Savannah River National Laboratory (SRNL) received one set of Solvent Hold Tank (SHT) samples (MCU-16-53-54-55), pulled on 01/25/2016 for analysis. The samples were combined and analyzed for composition. Analysis of the composite sample MCU-16-53-54-55 indicated the Isopar™L, and MaxCalix are at nominal levels. The modifier and TiDG concentrations are 3% and 23 % below their nominal concentrations. This analysis confirms the addition of TiDG, MaxCalix, and modifier to the solvent on November 28, 2015. Based on the current monthly sample, the levels of TiDG, Isopar™L, MaxCalix, and modifier are sufficient for continuing operation but are expected to decrease with time. Periodic characterization and trimming additions to the solvent are recommended. No impurities above the 1000 ppm level were found in this solvent by the Semi-Volatile Organic Analysis (SVOA). No impurities were observed in the Hydrogen Nuclear Magnetic Resonance (HNMR). However, the Fourier transform infra-red spectroscopy (FTIR) method detected trace levels (a few ppm) of amides (a possible degradation product of TiDG). In addition, up to 21 ± 4 micrograms of mercury per gram of solvent (or 17.5 μg/mL) was detected in this sample. There appears to be a possible correlation between the mercury level and the TiDG concentration in the solvent. The current gamma level (9.16 E4 dpm/mL) confirmed that the gamma concentration has returned to previous level where the process operated normally and as expected. The laboratory will continue to monitor the quality of the solvent in particular for any new impurities or degradation of the solvent components.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2019

Development of Ambient Mass Spectrometry Rapid Analysis Methods for Trace Inorganics

Ambient mass spectrometry is being investigated as a new method for rapidly characterizing trace inorganic species, including nuclear materials. SRNL is currently developing electrospray ionization (ESI) and paper spray ionization (PSI) methods for mass spectrometry for the detection of trace inorganic compounds JEOL AccuTOF™-DART ® LP 4G mass spectrometer. Sample analysis generates a complex three-dimensional data set with 10 2 -10 3 individual mass spectra spread temporally. To improve the quality and ease of data extraction from this amount of information, a simple data analysis pipeline written in R/R Studio has been improved and expanded upon. Specifically, the software now has header inputs to set base input/output filenames, isotopes of interest, and a list of concentrations analyzed on the instrument. Using list-based structures to enable batch processing of many concentrations at once, it then loads each file, extracts the relevant intensities for masses of interest from each spectrum, and iterates through each concentration to generate graphs of internal standard & analyte correlations, measured isotope ratios, and total ion chromatograms. It then filters the data to remove points at background levels or at the detector saturation limit. Using this filtered data, the pipeline re-creates the graphs to reveal high-quality information from a low-quality raw dataset. All graphs of the R software then output to PowerPoint format. Additionally, faster 3D visualization functionality was added to the pipeline for viewing the entire data file produced by the instrument as an intensity map. With these data analysis tools ready, samples of strontium nitrate/yttrium nitrate as an analyte/internal standard combination were measured on the AccuTOF. From the filtered data, calibration curves were prepared and limits of detection (LOD) of 1 ppb for ESI-MS and 20 ppb for PSI-MS were obtained. The quality available from the calibration curves and the low limits of detection demonstrate the value of the instrument/analysis pipeline system in characterizing trace inorganics.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

Air Exchange Rate Impact on Activity Equilibrium Factors and Inhalation Fractional Equilibrium Factors for Rn, Xe, Kr, Ar, Ne, and Their Progeny in Vapor Intrusion, Risk, and Dose Models

Exposure to the radioactive noble gasses, especially radon, is of high concern and poses a significant risk to humans in an indoor air environment as the second leading cause of lung cancer in the United States. To evaluate and minimize the risks posed by these gasses, it is important to understand their radiological and physical properties. The EPA’s Radon Vapor Intrusion Screening Level (RVISL) calculator calculates indoor air RVISLs based on target working levels (WLs), target excess lifetime cancer risk (ELCR), and annual dose limits for the actinon (Rn-219), thoron (Rn-220), and radon (Rn-222) decay series. The RVISLs are based on inhalation and submersion in gas cloud exposure routes for residential and commercial settings. The RVISLs are analogous to preliminary remediation goals (PRGs) and dose compliance concentrations (DCCs), where the isotope-specific values are in units of activity concentration (activity per unit volume). If the concentration of a parent isotope of radon or its progeny is found to exceed the RVISL, then further action to ensure cleanup of the contaminant may be necessary. In residential and commercial settings, the RVISLs will vary based on the air exchange rate present. The EPA’s Radionuclide PRG and DCC Calculators also assess the risk/dose from noble gases in the air due to household use of water like showering. In this study, a computational method in MATLAB was developed to determine the impact of the air exchange rate on the activity equilibrium factor (A eq ) and the inhalation fractional equilibrium factor (F eq ). Both factors are values that reflect the equilibrium concentrations of progeny to their parent in the air. These factors have a direct impact on the RVISL, PRG, and DCC calculations of WL, ELCR, and annual dose, respectively. This study builds on a previous report that only focused on actinon, thoron, and radon by revisiting the original A eq and F eq calculation methods, as well as including the values for the Rn-207, Rn-209, Rn-210, Rn-211, Rn-215, Rn-216, Rn-217, Rn-218, Rn-223, Ne-24, Ar-42, Ar-43, Ar-44, Kr-74, Kr-75, Kr-76, Kr-77, Kr-88, Kr-89, Xe-120, Xe-121, Xe-122, Xe-123, Xe-135m, and Xe-138 decay chains, which are not currently available in literature. The EPA’s RVISL calculator will be updated to include the new A eq and F eq values for the actinon, thoron, and radon decay chains, while the rest of the calculators will incorporate all the new A eq and F eq values as appropriate.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

DOE OSTI2018

Understanding activity engagement across weekdays and weekend days: A multivariate multiple discrete-continuous modeling approach

This paper is motivated by the increasing recognition that modeling activity-travel demand for a single day of the week, as is done in virtually all travel forecasting models, may be inadequate in capturing underlying processes that govern activity-travel scheduling behavior. The considerable variability in daily travel suggests that there are important complementary relationships and competing tradeoffs involved in scheduling and allocating time to various activities across days of the week. Both limited survey data availability and methodological challenges in modeling week-long activity-travel schedules have precluded the development of multi-day activity-travel demand models. With passive and technology-based data collection methods increasingly in vogue, the collection of multi-day travel data may become increasingly commonplace in the years ahead. This paper addresses the methodological challenge associated with modeling multi-day activity-travel demand by formulating a multivariate multiple discrete-continuous probit (MDCP) model system. The comprehensive framework ties together two MDCP model components, one corresponding to weekday time allocation and the other to weekend activity-time allocation. By tying the two MDCP components together, the model system also captures relationships in activity-time allocation between weekdays on the one hand and weekend days on the other. Model estimation on a week-long travel diary data set from the United Kingdom shows that there are significant inter-relationships between weekdays and weekend days in activity-travel scheduling behavior. In conclusion, the model system presented in this paper may serve as a higher-level multi-day activity scheduler in conjunction with existing daily activity-based travel models.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2024

Identification of Distorted Gamma-Ray Signature Patterns Using Digital Filtering and Auto-Associative Memory Implemented with a Hopfield Neural Network

The detection and identification of radioactive sources in search applications involve analyzing passive gamma-ray emissions from high-level radioactive materials. This process uses a mobile detector-spectrometer in a complex field test environment. Recently, the use of artificial intelligence for gamma-ray spectrum analysis has shown promising results. However, challenges persist in identifying isotopic signatures from spectral measurements that may be distorted due to source shielding, random variations in natural radioactive background, or insufficient measurement time to obtain clear spectral lines. Here, this paper presents a novel intelligent signature recognition method that combines digital filtering techniques with an artificial Hopfield Neural Network (HNN). The HNN leverages auto-associative memory to store training sample patterns and match them with incoming gamma spectra from distorted sources. It restores the testing sources’ measurements by finding the closest matching signature patterns in the spectral library. Before HNN recognition, the measured spectrum undergoes preprocessing with a digital image filter to reduce fluctuations. Performance of the proposed method is evaluated using a set of gamma-ray spectra measured with a sodium iodide detector. The data collected include measurements from six pure samples: 241 Am, 60 Co, 137 Cs, 192 Ir, 239 Pu, and 235 U, which are used for training and validation (i.e. six cases). Additionally, the data set contains 24 distorted synthesized sources with various fluctuating backgrounds. Test results demonstrate the potential of the proposed method to accurately recognize the correct isotope with high precision, achieving an accuracy rate exceeding 85%. Furthermore, the proposed method exhibits superior performance compared to the conventional multiple regression fitting and simple feedforward neural network methods.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2016

SU-G-TeP1-04: Deriving Spot Shape Criteria for Proton Pencil Beam Scanning

Purpose: The shape of a single beam in proton PBS influences the resulting dose distribution. Spot profiles are modelled as two-dimensional Gaussian (single/ double) distributions in treatment planning systems (TPS). Impact of slight deviations from an ideal Gaussian on resulting dose distributions is typically assumed to be small due to alleviation by multiple Coulomb scattering (MCS) in tissue and superposition of many spots. Quantitative limits are however not clear per se. Methods: A set of 1250 deliberately deformed profiles with sigma=4 mm for a Gaussian fit were constructed. Profiles and fit were normalized to the same area, resembling output calibration in the TPS. Depth-dependent MCS was considered. The deviation between deformed and ideal profiles was characterized by root-mean-squared deviation (RMSD), skewness/ kurtosis (SK) and full-width at different percentage of maximum (FWxM). The profiles were convolved with different fluence patterns (regular/ random) resulting in hypothetical dose distributions. The resulting deviations were analyzed by applying a gamma-test. Results were compared to measured spot profiles. Results: A clear correlation between pass-rate and profile metrics could be determined. The largest impact occurred for a regular fluence-pattern with increasing distance between single spots, followed by a random distribution of spot weights. The results are strongly dependent on gamma-analysis dose and distance levels. Pass-rates of >95% at 2%/2 mm and 40 mm depth (=70 MeV) could only be achieved for RMSD<10%, deviation in FWxM at 20% and root of quadratic sum of SK <0.8. As expected the results improve for larger depths. The trends were well resembled for measured spot profiles. Conclusion: All measured profiles from ProBeam sites passed the criteria. Given the fact, that beam-line tuning can result shape distortions, the derived criteria represent a useful QA tool for commissioning and design of future beam-line optics.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2023

Riverbed and Near-Surface Water Quality Data, Hanford Reach, Columbia River, February 2021 - April 2022

This dataset contains longitudinal profiles of natural groundwater tracers (temperature, electrical conductivity (EC), and Radon-222 (Rn)) collected to identify locations of hydrologic exchange flows along a 75-km reach of the Columbia River near Richland, Washington.A jetboat was used to tow a 30 foot long, weighted tether that had one set of temperature and EC sensors just below the water surface and one set of temperature and EC sensors on the end (just above the river bed). The dataset contains profiles of temperature/EC data (resolution: 1 second) collected along the left and right banks during three different sampling events. During the final sampling event, we revisited some "deep holes" where the river was more than 30 feet deep with a weighted tether that was 75 feet long. The dataset has been processed to remove data collected when the sensors were not in the water, or when the water was too deep to keep the tether on the riverbed. We collected grab samples of water for analysis of dissolved Rn in places where the temperature/EC was different from the background river water. The Rn data was joined to the temperature/EC profiles based on the sample times.This dataset is comprised of one main data folder containing (1) file-level metadata; (2) data dictionary; (3) installation methods; (4) February 2021 data; (5) July 2021 data; (6) April 2022 data; and (7) April 2022 deep hole data. All files are .csv format and can be opened with a spreadsheet program (such as Microsoft Excel or OpenOffice).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Measurement of the (e,e') cross section for12C, 48Ti, 27Al and 40Ar

Many experiments have found that neutrinos have three different flavors, and they can transform from each other. Each flavor is a mixture of three nonzero mass states. In neutrino oscillation experiments, the uncertainty of the extracted oscillation parameters is dependent on the neutrino-nucleus cross section. In recent years various experiments provided precise neutrino and anti-neutrino cross section measurements and they have shown the inability of current Monte Carlo simulations to reproduce the data. A more accurate nuclear structure model of the target employed in neutrino detector is urgently needed to improve the precision of long baseline neutrino experiments. Electron scattering has been one of the most powerful methods of obtaining information about cross sections in the past. In the upcoming deep underground neutrino experiment (DUNE), Liquid Argon Time Projection Chambers (LArTPCs) will be used as the detector technology and argon will be used as the nuclear target. There are very few data available on argon and there is not an accurate nuclear model that describes them accurately, at ~5% level. We have performed an electron-argon scattering experiment at Jefferson Lab (E12-14-012) to provide accurate data that will help build a reliable nuclear model for describing neutrino-argon scattering. The JLab E12-14-012 experiment has successfully taken data in Hall A at the Thomas Jefferson National Accelerator Facility between February and March of 2017. We collected data for the inclusive (e,e') and exclusive (e,e'p) processes for a variety of targets (argon, titanium, aluminum, carbon) at a wide range of kinematic settings. This thesis will present the results of the inclusive double differential cross sections for carbon, titanium, aluminum and argon at beam energy E = 2:222 GeV and scattering angle theta = 15:541 deg with total uncertainties smaller than 5%. The kinematic settings covered a broad range of energy transfers, including deep inelastic scattering (DIS), delta production, and quasielastic scattering.

Dai, Hongxia↗

DOE OSTI2015

French Atomic and alternative energies commission decommissioning policy and strategies: What is at stake lessons learned and feedback experience - 15013

Since its creation in 1945, the French Atomic Energy and Alternative Energies Commission has carried out research programmes on civil use of nuclear, and its application. CEA has set up and run various types of installations from research (accelerators, pond reactors, fast reactors, laboratories) to industry (power reactor, processing facilities). There are currently more than several tens of facilities which are presently closed down pending dismantling or in the process of being dismantled by CEA, the governmental body for research and development in nuclear and renewable energies. When operating, all these installations have generated radioactive waste. When they are shutdown, either as a result of the programmes for which they were set up, or due to equipment wearing out or being obsolete, these installations must be cleaned up, dismantled and decommissioned, taking into account their nuclear nature and requirements related to safety and environment. During the decommissioning process, the implementer has to deal with safety and site remediation issues. Dealing with these installations is a long-term programme which must be carefully planned and financed in order to optimise its management. The paper will describe the CEA's decommissioning policy, strategies adopted, and draw up lessons learned and feedback experience, showing that: - Safety is guaranteed, - Dismantling is a technically controllable operation, but R and D actions are to be developed for specific problems as characterization or operation in hostile environment. Moreover all the methods and techniques improve as a result of feedback experience, - The amount of material and waste produced by the dismantling are manageable. The very low, low and intermediate level waste can be stored on existing shallow land burial centres, some new repositories have to be created for specific waste (graphite, radium,...) and for high and intermediate level long live waste, which are stored in interim storage , - The dismantling must be optimized, especially by appliance of a good strategy based on rational industrial choices. - Communication and transparency with stakeholders is essential for global process acceptance, - The lessons learned and how feedback experience could benefit for future decommissioning projects. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Development of Segregated Thermal-Hydraulics Solvers in MOOSE

The simulation of fluid flows is an essential part of the design and analysis of nuclear systems. Algorithms able to simulate flows at different fidelity levels are available in the Multiphysics Object-Oriented Simulation Environment (MOOSE) and MOOSE-based applications such as Pronghorn \cite{novak2018pronghorn}, Pronghorn-Subchannel, RELAP-7, and SAM. Currently, significant effort is being invested in the development of coarse-mesh Computational Fluid Dynamics (CFD) capabilities within MOOSE and Pronghorn for the simulation of Generation IV nuclear reactors. Traditionally, the solution algorithms in MOOSE have relied on Newton or quasi-Newton methods (such as the preconditioned Jacobian-free Newton-Krylov method) where residuals and Jacobians (or approximations thereof) are constructed. Both Newton and quasi-Newton methods require the solution of a linear system at each nonlinear Newton iteration with the Jacobian as the system matrix. The Jacobian contains blocks originating from all variables in the problem (i.e., for thermal-hydraulics at least pressure, velocities, and temperature). Due to the formulation of the problem in a general multiphysics setting on unstructured mesh, creating a good preconditioner for the linear system can be challenging, thus many fluid applications have utilized direct solver-based methods such as LU factorization. However, with increasing system size and complexity in multi-dimensional problems, the direct solution of linear systems becomes computationally expensive both in execution time and and memory. For this reason, recent effort has focused on adapting segregated solution algorithms for CFD problems in MOOSE. These algorithms use fixed-point iteration between segregated systems whose assembly and preconditioning are easier those of the monolithic system. Initial results show that the segregated solution algorithm outperforms the monolithic approach in terms of memory usage and for large 3D problems in terms of CPU time as well.

42 ENGINEERING↗

DOE OSTI2024

Development of Segregated Thermal-Hydraulics Solvers in MOOSE

42 ENGINEERING↗

DOE OSTI2016

Complex multireference configuration interaction calculations for the K-vacancy Auger states of N{sup q+} (q = 2-5) ions

K-vacancy Auger states of N{sup q+} (q = 2-5) ions are studied by using the complex multireference single- and double-excitation configuration interaction (CMRD-CI) method. The calculated resonance parameters are in good agreement with the available experimental and theoretical data. It shows that the resonance positions and widths converge quickly with the increase of the atomic basis sets in the CMRD-CI calculations; the standard atomic basis set can be employed to describe the atomic K-vacancy Auger states well. The strong correlations between the valence and core electrons play important roles in accurately determining those resonance parameters, Rydberg electrons contribute negligibly in the calculations. Note that it is the first time that the complex scaling method has been successfully applied for the B-like nitrogen. CMRD-CI is readily extended to treat the resonance states of molecules in the near future.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Crystallization and preliminary X-ray diffraction study of recombinant adenine phosphoribosyltransferase from the thermophilic bacterium Thermus thermophilus strain HB27

Adenine phosphoribosyltransferase (APRT) belongs to the type I phosphoribosyltransferase family and catalyzes the formation of adenosine monophosphate via transfer of the 5-phosphoribosyl group from phosphoribosyl pyrophosphate to the nitrogen atom N9 of the adenine base. Proteins of this family are involved in a salvage pathway of nucleotide synthesis, thus providing purine base utilization and maintaining the optimal level of purine bases in the body. Adenine phosphoribosyltransferase from the extremely thermophilic Thermus thermophilus strain HB27 was produced using a highly efficient E. coli producer strain and was then purified by affinity and gel-filtration chromatography. This enzyme was successfully employed as a catalyst for the cascade biosynthesis of biologically important nucleotides. The screening of crystallization conditions for recombinant APRT from T. thermophilus HB27 was performed in order to determine the enzyme structure by X-ray diffraction. The crystallization conditions, which were found by the vapor-diffusion technique, were then optimized to apply the counter-diffusion technique. The crystals of the enzyme were grown by the capillary counter-diffusion method. The crystals belong to sp. gr. P12{sub 1}1 and have the following unitcell parameters: a = 69.86 Å, b = 82.16 Å, c = 91.39 Å, α = γ = 90°, β = 102.58°. The X-ray diffraction data set suitable for the determination of the APRT structure at 2.6 Å resolution was collected from the crystals at the SPring-8 synchrotron facility (Japan).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Performing Bayesian Analyses With AZURE2 Using BRICK: An Application to the 7 Be System

Phenomenological R-matrix has been a standard framework for the evaluation of resolved resonance cross section data in nuclear physics for many years. It is a powerful method for comparing different types of experimental nuclear data and combining the results of many different experimental measurements in order to gain a better estimation of the true underlying cross sections. Yet a practical challenge has always been the estimation of the uncertainty on both the cross sections at the energies of interest and the fit parameters, which can take the form of standard level parameters. Frequentist (χ 2 -based) estimation has been the norm. In this work, a Markov Chain Monte Carlo sampler, emcee, has been implemented for the R-matrix code AZURE2, creating the Bayesian R-matrix Inference Code Kit (BRICK). Bayesian uncertainty estimation has then been carried out for a simultaneous R-matrix fit of the 3 He (α,γ) 7 Be and 3 He (α,α) 3 He reactions in order to gain further insight into the fitting of capture and scattering data. Both data sets constrain the values of the bound state α-particle asymptotic normalization coefficients in 7 Be. The analysis highlights the need for low-energy scattering data with well-documented uncertainty information and shows how misleading results can be obtained in its absence.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗