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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

SU-E-T-204: Improving Multiple Isocenter Coincidence: Elekta Beam Modulator with HexaPOD Six Degrees Couchtop

Purpose: With evolution from frame-based to image-guided SRS/SRT technique, the coincidence of multiple isocenters must be within a tight tolerance: MV, kV, table mechanical, and, in this case, HexaPOD 6° patient positioning system. Reported here is a method for improving the effectiveness of an isocenter alignment procedure which ultimately led to isocenter coincidence on an Elekta Beam Modulator LINAC equipped with 4 mm MLC leaves and a fixed secondary jaw to within a radius of 1mm. Methods: Utilizing a self-leveling laser, the Elekta ball (BB) bearing phantom (8mm steel ball), the Modus QA Isocenter Cube software, and a colleague-provided isocenter alignment method, the kV, table mechanical, and HexaPOD isocenters were localized to the MV isocenter. Isocenter coincidence was tested using the Isocenter Cube from Modus QA, brought to kV isocenter using CBCT and the HexaPOD system. MV images were taken at various gantry, collimator, and couch angles and then analyzed with the aforementioned software to determine coincidence of the 5mm steel ball at cube center with MV isocenter. To improve overall coincidence, two errors were addressed iteratively: (1) LINAC mechanical and radiation isocenter coincidence allowing each isocenter volume to have similar variations during gantry and collimator rotation and (2) collimator rotational walkout which reduced the size of both mechanical and radiation isocenters. Beam steering was performed to bring MV isocenter closer to mechanical and collimator walkout was adjusted by physically shifting the MLC bank. Initial procedures were repeated to align all isocenters and perform regular checks for consistency. Results: Post-initial alignment revealed a maximum diameter of 1.8mm for MV isocenter and maximum isocenter alignment error of up to 1.22mm radius which improved to roughly 1.0mm MV isocenter diameter and <0.71mm radius alignment error with a consistency within 0.25mm. Conclusion: With the methods described, all isocenters were brought into alignment within a radius of 1mm.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2023

Experimental Performance of a Nonlinear Control Strategy to Regulate Temperature of a High-Temperature Solar Reactor

Abstract Despite the significant potential of solar thermochemical process technology for storing solar energy as solid-state solar fuel, several challenges have made its industrial application difficult. It is important to note that solar energy has a transient nature that causes instability and reduces process efficiency. Therefore, it is crucial to implement a robust control system to regulate the process temperature and tackle the shortage of incoming solar energy during cloudy weather. In our previous works, different model-based control strategies were developed namely a proportional integral derivative controller (PID) with gain scheduling and adaptive model predictive control (MPC). These methods were tested numerically to regulate the temperature inside a high-temperature tubular solar reactor. In this work, the proposed control strategies were experimentally tested under various operation conditions. The controllers were challenged to track different setpoints (500 °C, 1000 °C, and 1450 °C) with different amounts of gas/particle flowrates. Additionally, the flow controller was tested to regulate the reactor temperature under a cloudy weather scenario. The ultimate goal was to produce 5 kg of reduced solar fuel magnesium manganese oxide (MgMn2O4) successfully, and the controllers were able to track the required process temperature and reject disturbances despite the system's strong nonlinearity. The experimental results showed a maximum error in the temperature setpoint of less than 0.5% (6 °C), and the MPC controller demonstrated superior performance in reducing the control effort and rejecting disturbances.

Energy & Fuels↗
DOE OSTI2021

Automated prediction of lattice parameters from X-ray powder diffraction patterns

A key step in the analysis of powder X-ray diffraction (PXRD) data is the accurate determination of unit-cell lattice parameters. This step often requires significant human intervention and is a bottleneck that hinders efforts towards automated analysis. This work develops a series of one-dimensional convolutional neural networks (1D-CNNs) trained to provide lattice parameter estimates for each crystal system. A mean absolute percentage error of approximately 10% is achieved for each crystal system, which corresponds to a 100- to 1000-fold reduction in lattice parameter search space volume. The models learn from nearly one million crystal structures contained within the Inorganic Crystal Structure Database and the Cambridge Structural Database and, due to the nature of these two complimentary databases, the models generalize well across chemistries. A key component of this work is a systematic analysis of the effect of different realistic experimental non-idealities on model performance. It is found that the addition of impurity phases, baseline noise and peak broadening present the greatest challenges to learning, while zero-offset error and random intensity modulations have little effect. However, appropriate data modification schemes can be used to bolster model performance and yield reasonable predictions, even for data which simulate realistic experimental non-idealities. In order to obtain accurate results, a new approach is introduced which uses the initial machine learning estimates with existing iterative whole-pattern refinement schemes to tackle automated unit-cell solution.

42 ENGINEERING↗
DOE OSTI2021

DeepDist: real-value inter-residue distance prediction with deep residual convolutional network

Abstract Background Driven by deep learning, inter-residue contact/distance prediction has been significantly improved and substantially enhanced ab initio protein structure prediction. Currently, most of the distance prediction methods classify inter-residue distances into multiple distance intervals instead of directly predicting real-value distances. The output of the former has to be converted into real-value distances to be used in tertiary structure prediction. Results To explore the potentials of predicting real-value inter-residue distances, we develop a multi-task deep learning distance predictor (DeepDist) based on new residual convolutional network architectures to simultaneously predict real-value inter-residue distances and classify them into multiple distance intervals. Tested on 43 CASP13 hard domains, DeepDist achieves comparable performance in real-value distance prediction and multi-class distance prediction. The average mean square error (MSE) of DeepDist’s real-value distance prediction is 0.896 Å 2 when filtering out the predicted distance ≥ 16 Å, which is lower than 1.003 Å 2 of DeepDist’s multi-class distance prediction. When distance predictions are converted into contact predictions at 8 Å threshold (the standard threshold in the field), the precision of top L/5 and L/2 contact predictions of DeepDist’s multi-class distance prediction is 79.3% and 66.1%, respectively, higher than 78.6% and 64.5% of its real-value distance prediction and the best results in the CASP13 experiment. Conclusions DeepDist can predict inter-residue distances well and improve binary contact prediction over the existing state-of-the-art methods. Moreover, the predicted real-value distances can be directly used to reconstruct protein tertiary structures better than multi-class distance predictions due to the lower MSE. Finally, we demonstrate that predicting the real-value distance map and multi-class distance map at the same time performs better than predicting real-value distances alone.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Deep learning methods for obtaining photometric redshift estimations from images

ABSTRACT Knowing the redshift of galaxies is one of the first requirements of many cosmological experiments, and as it is impossible to perform spectroscopy for every galaxy being observed, photometric redshift (photo-z) estimations are still of particular interest. Here, we investigate different deep learning methods for obtaining photo-z estimates directly from images, comparing these with ‘traditional’ machine learning algorithms which make use of magnitudes retrieved through photometry. As well as testing a convolutional neural network (CNN) and inception-module CNN, we introduce a novel mixed-input model that allows for both images and magnitude data to be used in the same model as a way of further improving the estimated redshifts. We also perform benchmarking as a way of demonstrating the performance and scalability of the different algorithms. The data used in the study comes entirely from the Sloan Digital Sky Survey (SDSS) from which 1 million galaxies were used, each having 5-filtre (ugriz) images with complete photometry and a spectroscopic redshift which was taken as the ground truth. The mixed-input inception CNN achieved a mean squared error (MSE) =0.009, which was a significant improvement ($30{{\ \rm per\ cent}}$) over the traditional random forest (RF), and the model performed even better at lower redshifts achieving a MSE = 0.0007 (a $50{{\ \rm per\ cent}}$ improvement over the RF) in the range of z < 0.3. This method could be hugely beneficial to upcoming surveys, such as Euclid and the Vera C. Rubin Observatory’s Legacy Survey of Space and Time (LSST), which will require vast numbers of photo-z estimates produced as quickly and accurately as possible.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

A Study on Reconstruction of Intra-Pin Information in Pin-Wise Reactor Analysis

Along with nodal calculation, accurate pin-wise calculations with parallel computational platforms have been recently developed as alternative tools to nodal methods to maximize core performance and minimize uncertainties used in reactor safety analysis. Therefore, it is necessary to have a method for accurately reconstructing intra-pin information comparable to whole-core transport calculation while being significantly more computationally efficient. In this study, a method to reconstruct intra-pin information (intra-pin reconstruction) is proposed. This method is based on combining the local intra-pin form function with the global homogeneous distribution. The form functions are generated from a single pin calculation with reflective boundary conditions using Serpent 2, a Monte Carlo neutron transport code. The global homogeneous flux was reconstructed using the analytical solution of the diffusion equation due to its superior accuracy and speed compared to other methods. The study here is limited to a two-dimensional two-group problem of rectangular geometric fuel pin element. The pin-wise boundary constraints (BCs) and reference intra-pin power used for reconstruction and comparison were obtained from the Serpent 2 reference calculation. From our study, it is indicated that maximum relative error (MRE) between reconstructed and reference values is within 5%. In addition, a sensitivity study was also performed to assess the feasibility of the method when the proposed method is coupled with a pin-wise calculation. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Nuclear microreactor transient and load-following control with deep reinforcement learning

The economic feasibility of nuclear microreactors will depend on minimizing operating costs through advancements in autonomous control, especially when these microreactors are operating alongside other types of energy systems (e.g., renewable energy). This study explores the application of deep reinforcement learning (RL) for real-time drum control in microreactors, exploring performance in regard to load-following scenarios. By leveraging a point kinetics model with thermal and xenon feedback, we first establish a baseline using a single-output RL agent, then compare it against a traditional proportional–integral–derivative (PID) controller. This study demonstrates that RL controllers, including both single- and multi-agent RL (MARL) frameworks, can achieve similar or even superior load-following performance as traditional PID control across a range of load-following scenarios. In short transients, the RL agent was able to reduce the tracking error rate in comparison to PID by one half to one third. Over extended 300-minute load-following scenarios in which xenon feedback becomes a dominant factor, PID maintained better accuracy, but RL still remained within a 1% error margin despite being trained only on short-duration scenarios. This highlights RL’s strong ability to generalize and extrapolate to longer, more complex transients, affording substantial reductions in training costs and reduced overfitting. Furthermore, when control was extended to multiple drums, MARL enabled independent drum control as well as maintained reactor symmetry constraints without sacrificing performance---an objective that standard single-agent RL could not learn. We also found that, as increasing levels of Gaussian noise were added to the power measurements, the RL controllers were able to maintain lower error rates than PID, and to do so with at least 10% and upwards of 150% less control effort. These findings illustrate RL's potential for autonomous nuclear reactor control, laying the groundwork for future integration into high-fidelity simulations and experimental validation efforts.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

TU-D-201-06: HDR Plan Prechecks Using Eclipse Scripting API

Purpose: Automate brachytherapy treatment plan quality check using Eclipse v13.6 scripting API based on pre-configured rules to minimize human error and maximize efficiency. Methods: The HDR Precheck system is developed based on a rules-driven approach using Eclipse scripting API. This system checks for critical plan parameters like channel length, first source position, source step size and channel mapping. The planned treatment time is verified independently based on analytical methods. For interstitial or SAVI APBI treatment plans, a Patterson-Parker system calculation is performed to verify the planned treatment time. For endobronchial treatments, an analytical formula from TG-59 is used. Acceptable tolerances were defined based on clinical experiences in our department. The system was designed to show PASS/FAIL status levels. Additional information, if necessary, is indicated appropriately in a separate comments field in the user interface. Results: The HDR Precheck system has been developed and tested to verify the treatment plan parameters that are routinely checked by the clinical physicist. The report also serves as a reminder or checklist for the planner to perform any additional critical checks such as applicator digitization or scenarios where the channel mapping was intentionally changed. It is expected to reduce the current manual plan check time from 15 minutes to <1 minute. Conclusion: Automating brachytherapy plan prechecks significantly reduces treatment plan precheck time and reduces human errors. When fully developed, this system will be able to perform TG-43 based second check of the treatment planning system’s dose calculation using random points in the target and critical structures. A histogram will be generated along with tabulated mean and standard deviation values for each structure. A knowledge database will also be developed for Brachyvision plans which will then be used for knowledge-based plan quality checks to further reduce treatment planning errors and increase confidence in the planned treatment.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2016

The report of Task Group 100 of the AAPM: Application of risk analysis methods to radiation therapy quality management

The increasing complexity of modern radiation therapy planning and delivery challenges traditional prescriptive quality management (QM) methods, such as many of those included in guidelines published by organizations such as the AAPM, ASTRO, ACR, ESTRO, and IAEA. These prescriptive guidelines have traditionally focused on monitoring all aspects of the functional performance of radiotherapy (RT) equipment by comparing parameters against tolerances set at strict but achievable values. Many errors that occur in radiation oncology are not due to failures in devices and software; rather they are failures in workflow and process. A systematic understanding of the likelihood and clinical impact of possible failures throughout a course of radiotherapy is needed to direct limit QM resources efficiently to produce maximum safety and quality of patient care. Task Group 100 of the AAPM has taken a broad view of these issues and has developed a framework for designing QM activities, based on estimates of the probability of identified failures and their clinical outcome through the RT planning and delivery process. The Task Group has chosen a specific radiotherapy process required for “intensity modulated radiation therapy (IMRT)” as a case study. The goal of this work is to apply modern risk-based analysis techniques to this complex RT process in order to demonstrate to the RT community that such techniques may help identify more effective and efficient ways to enhance the safety and quality of our treatment processes. The task group generated by consensus an example quality management program strategy for the IMRT process performed at the institution of one of the authors. This report describes the methodology and nomenclature developed, presents the process maps, FMEAs, fault trees, and QM programs developed, and makes suggestions on how this information could be used in the clinic. The development and implementation of risk-assessment techniques will make radiation therapy safer and more efficient.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

SU-E-J-108: Template Matching Based On Multiple Templates Can Improve the Tumor Tracking Performance When There Is Large Tumor Deformation

Purpose: Recently, template matching has been shown to be able to track tumor motion on cine-MRI images. However, artifacts such as deformation, rotation, and/or out-of-plane movement could seriously degrade the performance of this technique. In this work, we demonstrate the utility of multiple templates derived from different phases of tumor motion in reducing the negative effects of artifacts and improving the accuracy of template matching methods. Methods: Data from 2 patients with large tumors and significant tumor deformation were analyzed from a group of 12 patients from an earlier study. Cine-MRI (200 frames) imaging was performed while the patients were instructed to breathe normally. Ground truth tumor position was established on each frame manually by a radiation oncologist. Tumor positions were also automatically determined using template matching with either single or multiple (5) templates. The tracking errors, defined as the absolute differences in tumor positions determined by the manual and automated methods, when using either single or multiple templates were compared in both the AP and SI directions, respectively. Results: Using multiple templates reduced the tracking error of template matching. In the SI direction where the tumor movement and deformation were significant, the mean tracking error decreased from 1.94 mm to 0.91 mm (Patient 1) and from 6.61 mm to 2.06 mm (Patient 2). In the AP direction where the tumor movement was small, the reduction of the mean tracking error was significant in Patient 1 (from 3.36 mm to 1.04 mm), but not in Patient 2 ( from 3.86 mm to 3.80 mm). Conclusion: This study shows the effectiveness of using multiple templates in improving the performance of template matching when artifacts like large tumor deformation or out-of-plane motion exists. Accurate tumor tracking capabilities can be integrated with MRI guided radiation therapy systems. This work was supported in part by grants from NIH/NCI CA 124766 and Varian Medical Systems, Palo Alto, CA.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Performance Verification of the EXtreme PREcision Spectrograph

The EXtreme PREcision Spectrograph (EXPRES) is a new Doppler spectrograph designed to reach a radial-velocity measurement precision sufficient to detect Earth-like exoplanets orbiting nearby, bright stars. We report on extensive laboratory testing and on-sky observations to quantitatively assess the instrumental radial-velocity measurement precision of EXPRES, with a focused discussion of individual terms in the instrument error budget. We find that EXPRES can reach a single-measurement instrument calibration precision better than 10 cm s{sup −1}, not including photon noise from stellar observations. We also report on the performance of the various environmental, mechanical, and optical subsystems of EXPRES, assessing any contributions to radial-velocity error. For atmospheric and telescope related effects, this includes the fast tip-tilt guiding system, atmospheric dispersion compensation, and the chromatic exposure meter. For instrument calibration, this includes the laser fRequency comb (LFC), flat-field light source, CCD detector, and effects in the optical fibers. Modal noise is mitigated to a negligible level via a chaotic fiber agitator, which is especially important for wavelength calibration with the LFC. Regarding detector effects, we empirically assess the impact on the radial-velocity precision due to pixel-position nonuniformities and charge transfer inefficiency (CTI). EXPRES has begun its science survey to discover exoplanets orbiting G-dwarf and K-dwarf stars, in addition to transit spectroscopy and measurements of the Rossiter–McLaughlin effect.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

RELAP5-3D Resolution of Known Restart/Backup Issues

The state-of-the-art nuclear reactor system safety analysis computer program developed at the Idaho National Laboratory (INL), RELAP5-3D, continues to adapt to changes in computer hardware and software and to develop to meet the ever-expanding needs of the nuclear industry. To continue at the forefront, code testing must evolve with both code and industry developments, and it must work correctly. To best ensure this, the processes of Software Verification and Validation (V&V) are applied. Verification compares coding against its documented algorithms and equations and compares its calculations against analytical solutions and the method of manufactured solutions. A form of this, sequential verification, checks code specifications against coding only when originally written then applies regression testing which compares code calculations between consecutive updates or versions on a set of test cases to check that the performance does not change. A sequential verification testing system was specially constructed for RELAP5-3D to both detect errors with extreme accuracy and cover all nuclear-plant-relevant code features. Detection is provided through a “verification file” that records double precision sums of key variables. Coverage is provided by a test suite of input decks that exercise code features and capabilities necessary to model a nuclear power plant. A matrix of test features and short-running cases that exercise them is presented. This testing system is used to test base cases (called null testing) as well as restart and backup cases. It can test RELAP5-3D performance in both standalone and coupled (through PVM to other codes) runs. Application of verification testing revealed numerous restart and backup issues in both standalone and couple modes. This document reports the resolution of these issues.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Accelerated fission rate irradiation design, pre-irradiation characterization, and adaptation of conventional PIE methods for U-10Mo and U-17Mo

Metallic U alloys have high U density and thermal conductivity and thus have been explored since the beginning of nuclear power research. Alloys of U with modest amounts of Mo, such as U-10 wt % Mo (U-10Mo), are of particular interest because the γ-U crystal structure in this alloying addition shows prolonged stability in reactor service. Historically, radiation data on U-10Mo fuels were collected in Na fast reactors or lower temperature research reactor conditions, but little is known about irradiation behavior, particularly swelling and creep, at irradiation temperatures between 250 and 500°C. This work discusses the methodology and pre-irradiation characterization results from a U-Mo irradiation campaign performed in the High Flux Isotope Reactor at Oak Ridge National Laboratory. U-10Mo and U-17Mo samples irradiations are being completed at temperatures ranging from 250 to 500°C to three targeted fission densities between 2 × 10 20 and 1.5 × 10 21 fissions per cubic centimeter. Swelling measurement of the specimen sizes studied here required development and assessment of new methods for volume determination before and after irradiation. Laser profilometry and X-ray computation tomography (XCT) were used to provide preirradiation characterization of samples to determine the error and applicability of each to determine swelling following irradiation. These outcomes are contextualized through use of BISON simulations performed to assess the predicted expansion of U-Mo fuels subjected to the irradiation conditions of this work. Use of existing BISON fuel performance models predicted a maximum of 7% swelling under the irradiation conditions of this study. Pre-irradiation characterization revealed the as-cast U-Mo fuel samples were uniformly large-grained fully cubic U crystals with small U-C/N bearing precipitates and pores distributed throughout. Samples were found to contain a bulk porosity between .4 and 3% because of the casting process. Local porosity in areas far from large, interconnected pores was found by Slice-and-View to be under .2%. Nanometer-sized precipitates rich in C and N were identified in all samples, likely because of impurities during the fabrication process. Dendritic bands were also observed throughout the samples. These bands were characterized by variable Mo content that deviated from the overall Mo content by 2–3 wt %. No other microstructural features were correlated to these bands. Mechanical properties were found to be slightly strengthened compared to literature reports of bulk U-Mo fuels due to the nano-scale precipitates throughout the sample.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

SU-F-18C-04: A Combination of Monoenergetic Reconstruction and Stoichiometric Calibration for Tissue Characterization Using Dual Energy Computed Tomography

Purpose: Dual energy computed tomography (DECT) pre-reconstruction methods require the prior knowledge of the X-ray source spectrum to allow extracting physical parameters needed for radiation therapy dose calculation, such as electron density (ED) and the effective atomic number (EAN). While DECT stoichiometric calibration may provide reliable performance for typical radiation therapy clinical conditions, it is yet to be adapted to prereconstruction methods. The presence of noise and inaccurate spectrum description may lead to systematic errors and artifacts which compromise the accuracy of treatment planning. Methods: A new technique is investigated which consists in applying a DECT stoichiometric calibration method to a set of monoenergetic images obtained with a DECT prereconstruction method. To evaluate the performance of this extended method, a simulation environment is developed to generate DECT scans under well controlled conditions, to reconstruct monoenergetic images of a tissue-equivalent phantom from transformed sinograms and to extract ED and EAN maps using a DECT formalism. Result: Under simulated clinical conditions, the accuracy in determining ED with the extended method versus a pre-reconstruction method alone is shown to be better than 0.35% versus 0.5%, respectively. In the presence of a realistic noise level, EAN determination presents a relative mean error that drops from 2.5% to 0.5% once the calibration is applied. Considering a spectrum alteration by a 1 mm Cu layer, EAN errors are up to 30% for the pre-reconstruction method alone versus less than 3% for the extended method. Conclusion: This study shows that combining pre-reconstruction DECT methods with a stoichiometric calibration considerably improves the accuracy and reliability of tissue characterization for radiation therapy in a clinical context. The presented method could potentially be adapted as gold standard for dose calculation methods based on DECT.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2015

2–stage stochastic Runge–Kutta for stochastic delay differential equations

This paper proposes a newly developed one-step derivative-free method, that is 2-stage stochastic Runge-Kutta (SRK2) to approximate the solution of stochastic delay differential equations (SDDEs) with a constant time lag, r > 0. General formulation of stochastic Runge-Kutta for SDDEs is introduced and Stratonovich Taylor series expansion for numerical solution of SRK2 is presented. Local truncation error of SRK2 is measured by comparing the Stratonovich Taylor expansion of the exact solution with the computed solution. Numerical experiment is performed to assure the validity of the method in simulating the strong solution of SDDEs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Analysis of, and defense against, spurious actuations and other incorrect behaviors of digital control systems - 390

Modern digital instrumentation and control (I and C) systems offer nearly unlimited functional capability. However, the complexity of their design (including their system software and application software) is significantly higher than that of conventional, hardwired systems, to the point that it is generally impossible to demonstrate that there are no residual design errors, even when the best development and verification techniques have been applied. When activated by specific conditions, design errors could result in systematic failures, i.e., failures that occur deterministically each time and wherever an activating condition is present. Redundancy could be defeated when the same design error affects multiple channels or systems, and the activating condition affects several of these channels or systems. In the case of safety I and C systems, most of the functions are poised protection functions that must be actuated when and only when a demand situation occurs in the plant. In nuclear power plants, the most dangerous failure mode for such functions generally is failure to actuate, and many measures are taken to protect from such failure mode. This paper considers the other failure modes of safety I and C functions, and also the failure modes of the other I and C functions that are less important to safety. It is not limited to poised functions, and considers other types of functions such as regulation functions or human interface functions. It proposes a framework for analyzing and providing defense against spurious actuations and other incorrect behaviors from digital I and C systems directly interacting with the plant process or with operators: these might be useful for example to justify that design bases for reactor protection are adequate, or to ensure plant performance and availability. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Elaborated thermochemical treatment of HF, CO, N 2 , and H 2 O: Insight into HEAT and its extensions

Here, empirical, highly accurate non-relativistic electronic total atomization energies (eTAEs) are established by combining experimental or computationally converged treatments of the nuclear motion and relativistic contributions with the total atomization energies of HF, CO, N 2 , and H 2 O obtained from the Active Thermochemical Tables. These eTAEs, which have estimated (2σ) uncertainties of less than 10 cm -1 (0.12 kJ mol -1 ), form the basis for an analysis of high-level ab initio quantum chemical calculations that aim at reproducing these eTAEs for the title molecules. The results are then employed to analyze the performance of the high-accuracy extrapolated ab initio thermochemistry, or High-Accuracy Extrapolated Ab Initio Thermochemistry (HEAT), family of theoretical methods. The method known as HEAT-345(Q), in particular, is found to benefit from fortuitous error cancellation between its treatment of the zero-point energy, extrapolation errors in the Hartree-Fock and coupled cluster contributions, neglect of post-(T) core-correlation, and the basis-set error involved in higher-level correlation corrections. In addition to shedding light on a longstanding curiosity of the HEAT protocol—where the cheapest HEAT-345(Q) performs comparably to the theoretically more complete HEAT-456QP procedure—this study lays the foundation for extended HEAT variants that offer substantial improvements in accuracy relative to the established approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗