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At least 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Toward Fast and Reliable Potential Energy Surfaces for Metallic Pt Clusters by Hierarchical Delta Neural Networks

Data-driven machine learning force fields (MLF) are more and more popular in atomistic simulations, and exploit machine learning methods to predict energies and forces for unknown structures based on the knowledge learned from an existing reference database. The latter usually comes from density functional theory calculations. One main drawback of MLFs is that physical laws are not incorporated in the machine learning models and instead, MLFs are designed to be very flexible to simulate complex quantum chemistry potential energy surface (PES). In general, MLFs have poor transferability, and hence a very large trainset is required to span all the target feature space to get a reliable MLF. This procedure becomes more troublesome when the PES is complicated, with a large number of degrees of freedom, in which building a large database is inevitable and very expensive, especially when accurate but costly exchange-correlation functionals have to be used. In this manuscript, we exploit a high dimensional neural network potential (HDNNP) on Pt clusters of size 6 to 20 as one example. Furthermore, our standard level of energy calculation is DFT GGA (PBE) using a plane wave basis set. We introduce an approximate but fast level with the PBE functional and a minimal atomic orbital basis set, then a more accurate but expensive level, using a hybrid functional or non-local vdw functional and a plane wave basis set, is reliably predicted by learning the difference with HDNNP. Findings show that such a differential approach (named ΔHDNNP) can deliver very accurate predictions (error < 10 meV/atom) in reference to converged basis set energies as well as more accurate but expensive xc functional. The overall speedup can be as large as 900 for 20 atom Pt cluster. More importantly, ΔHDNNP shows much better transferability due to the intrinsic smoothness of delta potential energy surface, and accordingly one can use much smaller trainset data to obtain better accuracy than the conventional HDNNP. A multi-layer ΔHDNNP is thus proposed to obtain very accurate predictions versus expensive non-local vdW functional calculations in which the required trainset is further reduced. The approach can be easily generalized to any other machine learning methods and opens a path to study the structure and dynamics of Pt clusters and nanoparticles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A novel method for quantifying irradiation damage in nuclear graphite using Raman spectroscopy

Raman spectroscopy has long been used in studying irradiation damage in carbon/graphite materials. It is however unclear if the measurements from different types of materials are directly comparable. Further, decoupling the contribution from irradiation temperature and fluence to the total damage in nuclear graphite possessing irradiation damage gradient is currently not readily feasible as it requires a complete set of test reactor irradiation experiments over the relevant temperature and fluence range. A novel methodology has therefore been proposed and developed to quantify total irradiation damage evolution at crystal level based on graphite Raman G-band position shift. Specifically, G-band positions derived from a large number of spectra collected from the fractured surface of microfine-grained POCO ZXF-5Q graphite possessing proton irradiation damage gradient were plotted with open literature Raman data on HOPG, BEPO (AXGP graphite), PCEA and IG-110 graphite as a function of dpa. The total damage level within 2σ beam radius in this POCO graphite was estimated to be equivalent to ~2–5 dpa at ~350–370 °C. Derived G-band positions were then mapped to the three-stage amorphization trajectory model indicating beam centre area has entered the second stage, i.e., transitioning from nanocrystalline graphite into amorphous carbon. G-band position relative shift (ΔG) curve with a ‘turn-around’ peak as a function of total damage can be used for in-service lifetime prediction. Importantly, the developed methodology has the potential to ‘unify’ total damage levels across different grades of nuclear graphite caused by ion, neutron and proton irradiation at different temperatures.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Couch height–based patient setup for abdominal radiation therapy

There are 2 methods commonly used for patient positioning in the anterior-posterior (A-P) direction: one is the skin mark patient setup method (SMPS) and the other is the couch height–based patient setup method (CHPS). This study compared the setup accuracy of these 2 methods for abdominal radiation therapy. The enrollment for this study comprised 23 patients with pancreatic cancer. For treatments (539 sessions), patients were set up by using isocenter skin marks and thereafter treatment couch was shifted so that the distance between the isocenter and the upper side of the treatment couch was equal to that indicated on the computed tomographic (CT) image. Setup deviation in the A-P direction for CHPS was measured by matching the spine of the digitally reconstructed radiograph (DRR) of a lateral beam at simulation with that of the corresponding time-integrated electronic portal image. For SMPS with no correction (SMPS/NC), setup deviation was calculated based on the couch-level difference between SMPS and CHPS. SMPS/NC was corrected using 2 off-line correction protocols: no action level (SMPS/NAL) and extended NAL (SMPS/eNAL) protocols. Margins to compensate for deviations were calculated using the Stroom formula. A-P deviation > 5 mm was observed in 17% of SMPS/NC, 4% of SMPS/NAL, and 4% of SMPS/eNAL sessions but only in one CHPS session. For SMPS/NC, 7 patients (30%) showed deviations at an increasing rate of > 0.1 mm/fraction, but for CHPS, no such trend was observed. The standard deviations (SDs) of systematic error (Σ) were 2.6, 1.4, 0.6, and 0.8 mm and the root mean squares of random error (σ) were 2.1, 2.6, 2.7, and 0.9 mm for SMPS/NC, SMPS/NAL, SMPS/eNAL, and CHPS, respectively. Margins to compensate for the deviations were wide for SMPS/NC (6.7 mm), smaller for SMPS/NAL (4.6 mm) and SMPS/eNAL (3.1 mm), and smallest for CHPS (2.2 mm). Achieving better setup with smaller margins, CHPS appears to be a reproducible method for abdominal patient setup.

61 RADIATION PROTECTION AND DOSIMETRY↗
NASA NTRS2016

Additive Manufacturing, Design, Testing, and Fabrication: A Full Engineering Experience at JSC

I worked on several projects this term. While most projects involved additive manufacturing, I was also involved with two design projects, two testing projects, and a fabrication project. The primary mentor for these was Richard Hagen. Secondary mentors were Hai Nguyen, Khadijah Shariff, and fabrication training from James Brown. Overall, my experience at JSC has been successful and what I have learned will continue to help me in my engineering education and profession long after I leave. My 3D printing projects ranged from less than a 1 cubic centimeter to about 1 cubic foot and involved several printers using different printing technologies. It was exciting to become familiar with printing technologies such as industrial grade FDM (Fused Deposition Modeling), the relatively new SLA (Stereolithography), and PolyJet. My primary duty with the FDM printers was to model parts that came in from various sources to print effectively and efficiently. Using methods my mentor taught me and the Stratasys Insight software, I was able to minimize imperfections, hasten build time, improve strength for specific forces (tensile, shear, etc...), and reduce likelihood of a print-failure. Also using FDM, I learned how to repair a part after it was printed. This is done by using a special kind of glue that chemically melts the two faces of plastic parts together to form a fused interface. My first goal with SLA technology was to bring the printer back to operational readiness. In becoming familiar with the Pegasus SLA printer, I researched the leveling, laser settings, and different vats to hold liquid material. With this research, I was successfully able to bring the Pegasus back online and have successfully printed multiple sample parts as well as functional parts. My experience with PolyJet technology has been focused on an understanding of the abilities/limits, costs, and the maintenance for daily use. Still upcoming will be experience with using a composite printer that uses FDM technology to print plastic while laying an internal filament of Kevlar or carbon-fiber inside the printed material. It has been incredible being exposed to this range of technologies and I feel very fortunate to be ready for virtually any kind of printing technology I come across in the future. Design work played a part in my internship this term as well. Working with Hai Nguyen, I was able to design a set of testing tips and a test frame for use with an Arcjet. The testing tips will be made of several different materials that will possibly be used in the heat shield of the Orion space craft. These designs included technical drawings that were presented to the fabrication shop. The frame design was created from 80/20 (a popular brand of frame construction equipment) and included an order form with pricing for fabrication. An independent design was also done for the virtual reality lab. This design was to create a hand-controller based on a previous design. This final design was sent directly to a 3D printer without technical drawings. Overall, my design work has given me experience with using 80/20, helped improve my CAD (Computer Aided Design) proficiency, and increased my knowledge of how to set up technical drawings for fabrication. The final role I have played in this internship has been to assist with testing of the inflatable technology materials working Khadijah Shariff. I began the internship assisting with permeability testing with the initial plan to continue the testing independently after training. Unfortunately, the testing apparatus suffered a technical failure and had funding pulled which cancelled that portion of the project. Further testing with inflatable technology continued with tensile testing of various stitching methods. This testing took place over a two-days and concluded successfully. Final testing was to be more tensile testing but of straps used to connect various inflatable sections. Unfortunately, the needed grips for the tensile tests could not be located and put the testing on hold. It is possible this round of testing will still take place by the end of the internship if the grips can be found. Overall, this portion of the internship has helped me become familiar with one kind of permeability test as well as a popular tensile/compression testing machine. Finally, I also had the chance to be trained using a metal lathe for making very small tips for a soldering iron. These tips will be used to melt threaded brass inserts into 3D printed plastic. Working with James Brown, I was able to successfully machine a brass rod down to as little as 0.064 inches plus or minus 0.001 inches. It was very rewarding to learn how to best use the machine and become familiar with a skill that will undoubtedly be used again in the future. I have been told by several professional engineers that learning to use a lathe and mill will be invaluable skills in the field. This knocks 50 percent of that goal off and I look forward to learning the mill at some point in the future. As is apparent with this list of projects, my internship was not focused on a single over-arching goal. Instead, I was able to gain experience in a myriad of very different areas. I feel like my time here was spent bouncing from one project to the next. Though sometimes difficult to switch gears, it was very rewarding to be a part of so much in so little time. My career and education will be positively impacted by what I have learned at JSC. My experience with 3D printing has improved my ability to handle many issues that may come up in the future with multiple different technologies. The design work I took part in, especially creating technical drawings, will help me better present designs to any engineer or shop I will encounter. My testing experience has helped me become familiar with a popular kind of tensile test machine that will likely be similar to the kinds I will encounter in the future. Finally, my experience with fabrication has given me a rare opportunity, as an engineer, to take part in the fabrication of a part. This experience will help me better tailor my future designs for the manufacturing process and has given me an appreciation for detailed/delicate machining work. My experience at JSC has been successful and will continue to assist me for a long time within the engineering field.

Zusack, Steven↗
DOE OSTI2021

Fuel Property Effects on Knock Propensity and Thermal Efficiency in a Direct-Injection Spark-Ignition Engine

Engine knock remains one of the major barriers to further improvement in thermal efficiency of Direct-Injection Spark-Ignition (DISI) engines. While Research Octane Number and Motor Octane Number are often used as standard rating methods for knock resistance of fuels, the impacts of other fuel properties on knock propensity in modern engines such as heat of vaporization (HoV) and laminar flame speed (LFS) require better understanding in order to co-optimize fuels and engine designs to achieve higher thermal efficiency and lower CO2 emission. In the present study, computational fluid dynamics (CFD) is used to model a boosted DISI engine with a focus on knock prediction and fuel property effects. A level-set G-equation model is employed to capture turbulent premixed combustion, and is coupled with a transported Livengood-Wu (L-W) integral approach to predict autoignition in the unburnt region. A criterion associated with the L-W integral is developed to accurately predict knock onset and knock-limited spark-advance. This model is then applied to a sensitivity analysis of HoV and LFS on knock tendency and thermal efficiency. The pressure-temperature trajectory framework is applied and extended to study the fuel effects on auto-ignition process in the engine. An existing efficiency-based merit function, which is derived from experiments for boosted SI engines, is evaluated and improved based on the current CFD results.

DISI↗
DOE OSTI2016

SU-G-206-08: How Should Focal Spot Be Chosen for Optimized CT Imaging with Dose Modulation?

Purpose: To choose the preferred focal spot for achieving optimized CT image quality with balanced tube heating considerations. Methods: An anthropomorphic pelvic phantom was scanned using a GE Discovery CT750 HD at 120 and 140kVp, 0.8s rotation time, and pitch of 0.984. “Smart mA” was enabled to simulate a routine abdomen–pelvis CT scan. Permissible mA values at 120 and 140 kVp were obtained from the Serial Load Rating table (for mimicking a busy CT clinical operation) in the scanner Technical Reference Manual. At each kVp station and two Noise Index levels, the mA Upper Limit was set above/below the permissible mA values. Scanned mA values and focal spot (FS) used were obtained from the DICOM header of each image, and the FS-mA relationship was analyzed. For visual confirmation beyond recorded FS information, a CatPhan with a fat-ring attached for mimicking patient size/shape was scanned at 120kVp. A group of radiologists/physicists compared a pair of CatPhan images qualitatively. Lastly, a number of patient cases were evaluated to confirm the FS-mA relationship. Results: When preset Upper Limit values were above the permissible mA values, the Large FS (labeled 1.2) was used in scans, even if the maximum scanned mA values were much lower than the permissible values at both 120 and 140 kVp. Otherwise the Small FS (labeled 0.7) was used. Visual evaluation of the high contrast module of CatPhan and additional analysis of patient cases further confirmed that the preset Upper Limit determines which focal spot is to be used, not the actual maximum mA value to be scanned. Conclusion: Specific FS can be selected by setting up appropriate mA Upper Limit in a protocol. CT protocols could be optimized by selecting appropriate FS for improving patient image quality, especially benefiting the small size and pediatric patients.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1989

Multi-level bandwidth efficient block modulation codes

The multilevel technique is investigated for combining block coding and modulation. There are four parts. In the first part, a formulation is presented for signal sets on which modulation codes are to be constructed. Distance measures on a signal set are defined and their properties are developed. In the second part, a general formulation is presented for multilevel modulation codes in terms of component codes with appropriate Euclidean distances. The distance properties, Euclidean weight distribution and linear structure of multilevel modulation codes are investigated. In the third part, several specific methods for constructing multilevel block modulation codes with interdependency among component codes are proposed. Given a multilevel block modulation code C with no interdependency among the binary component codes, the proposed methods give a multilevel block modulation code C which has the same rate as C, a minimum squared Euclidean distance not less than that of code C, a trellis diagram with the same number of states as that of C and a smaller number of nearest neighbor codewords than that of C. In the last part, error performance of block modulation codes is analyzed for an AWGN channel based on soft-decision maximum likelihood decoding. Error probabilities of some specific codes are evaluated based on their Euclidean weight distributions and simulation results.

Lin, Shu↗
DOE OSTI2026

Identifying Differential Equations in Fourier Domain (FourierIdent)

We investigate identifying differential equations in the frequency domain. Fourier analysis is an important tool in theoretical analysis and numerical solvers of differential equations, yet there is limited work in exploring this connection in the identification of differential equations. This paper aims to identify the underlying differential equation in the frequency domain, from a given single realization of the differential equation perturbed by noise. Such setting imposes difficulties which are different from other identification methods where computation is carried out in the physical domain. We propose several ways to mitigate the challenges arising from noise in data and large differences in the magnitudes of frequency responses. The main takeaways are that identifying differential equations solely in the frequency domain is challenging, the method we propose is based on a form of domain partitions in the frequency domain, and this method shows benefits for complex data even with high level of noise. We introduce a Fourier feature denoising, and define the meaningful data region and the core regions of features to reduce the effect of noise in the frequency domain and to enhance the accuracy in coefficient identification. The proposed method is tested on various differential equations with linear, nonlinear, and high-order derivative feature terms, and shows advantages on complex data with many frequency modes, even under high level of noise.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Using a Coarse-Grained Modeling Framework to Identify Oligomeric Motifs with Tunable Secondary Structure

Coarse-grained modeling can be used to explore general theories that are independent of specific chemical detail. In this paper, we present cg_openmm, a Python-based simulation framework for modeling coarse-grained hetero-oligomers and screening them for structural and thermodynamic characteristics of cooperative secondary structures. cg_openmm facilitates the building of coarse-grained topology and random starting configurations, setup of GPU-accelerated replica exchange molecular dynamics simulations with the OpenMM software package, and features a suite of postprocessing thermodynamic and structural analysis tools. In particular, native contact analysis, heat capacity calculations, and free energy of folding calculations are used to identify and characterize cooperative folding transitions and stable secondary structures. In this work, we demonstrate the capabilities of cg_openmm on a simple 1–1 Lennard-Jones coarse-grained model, in which each residue contains 1 backbone and 1 side-chain bead. By scanning both nonbonded and bonded force-field parameter spaces at the coarse-grained level, we identify and characterize sets of parameters which result in the formation of stable helices through cooperative folding transitions. Furthermore, we show that the geometries and stabilities of these helices can be tuned by manipulating the force-field parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Projected Commutator DIIS Method for Accelerating Hybrid Functional Electronic Structure Calculations

The commutator direct inversion of the iterative subspace (commutator DIIS or C-DIIS) method developed by Pulay is an efficient and the most widely used scheme in quantum chemistry to accelerate the convergence of self-consistent field (SCF) iterations in Hartree–Fock theory and Kohn–Sham density functional theory. The C-DIIS method requires the explicit storage of the density matrix, the Fock matrix, and the commutator matrix. Hence, the method can only be used for systems with a relatively small basis set, such as the Gaussian basis set. We develop a new method that enables the C-DIIS method to be efficiently employed in electronic structure calculations with a large basis set such as planewaves for the first time. The key ingredient is the projection of both the density matrix and the commutator matrix to an auxiliary matrix called the gauge-fixing matrix. The resulting projected commutator-DIIS method (PC-DIIS) only operates on matrices of the same dimension as that consists of Kohn–Sham orbitals. The cost of the method is comparable to that of standard charge mixing schemes used in large basis set calculations. The PC-DIIS method is gauge-invariant, which guarantees that its performance is invariant with respect to any unitary transformation of the Kohn–Sham orbitals. We demonstrate that the PC-DIIS method can be viewed as an extension of an iterative eigensolver for nonlinear problems. We use the PC-DIIS method for accelerating Kohn–Sham density functional theory calculations with hybrid exchange–correlation functionals, and demonstrate its superior performance compared to the commonly used nested two-level SCF iteration procedure. Furthermore, we demonstrate that in the context of ab initio molecular dynamics (MD) simulation with hybrid functionals one can extrapolate the gauge-fixing matrix to achieve the goal of extrapolating the entire density matrix implicitly along the MD trajectory. Here, numerical results indicate that the new method significantly reduces the number of SCF iterations per MD step, compared to the commonly used strategy of extrapolating the electron density.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

First-Principles Integrated Adsorption Modeling for Selective Capture of Uranium from Seawater by Polyamidoxime Sorbent Materials

Nuclear power is a relatively carbon-free energy source that has the capacity to be utilized today in an effort to stem the tides of global warming. The growing demand for nuclear energy, however, could put significant strain on our uranium ore resources, and the mining activities utilized to extract that ore can leave behind long-term environmental damage. A potential solution to enhance the supply of uranium fuel is to recover uranium from seawater using amidoximated adsorbent fibers. This technology has been studied for decades but is currently plagued by the material’s relatively poor selectivity of uranium over its main competitor vanadium. In this work, we investigate the binding schemes between uranium, vanadium, and the amidoxime functional groups on the adsorbent surface. Using quantum chemical methods, binding strengths are approximated for a set of complexation reactions between uranium and vanadium with amidoxime functionalities. Those approximations are then coupled with a comprehensive aqueous adsorption model developed in this work to simulate the adsorption of uranium and vanadium under laboratory conditions. Experimental adsorption studies with uranium and vanadium over a wide pH range are performed, and the data collected are compared against simulation results to validate the model. It was found that coupling ab initio calculations with process level adsorption modeling provides accurate predictions of the adsorption capacity and selectivity of the sorbent materials. Furthermore, this work demonstrates that this multiscale modeling paradigm could be utilized to aid in the selection of superior ligands or ligand compositions for the selective capture of metal ions. Furthermore, this first-principles integrated modeling approach opens the door to the in silico design of next-generation adsorbents with potentially superior efficiency and selectivity for uranium over vanadium in seawater.

36 MATERIALS SCIENCE↗
DOE OSTI2026

EC-Bench: A Benchmark for Enzyme Commission Number Prediction

Enzymes are proteins that catalyze specific biochemical reactions in cells. Enzyme Commission (EC) numbers are used to annotate enzymes in a four-level hierarchy that classifies enzymes based on the specific chemical reactions they catalyze. Accurate EC number prediction is essential for understanding enzyme functions. Despite the availability of numerous methods for predicting EC numbers from protein sequences, there is no unified framework for evaluating and studying such methods systematically. This gap limits the ability of the community to identify the most effective approaches for enzyme annotation. We introduce EC-Bench, a benchmark for EC number prediction, consisting of 1) an initial representative set of existing methods (including homology-based, deep learning, contrastive learning, and language model methods), 2) existing and novel accuracy and efficiency performance metrics, and 3) selected datasets to allow for comprehensive comparative study. EC-Bench is open-source and provides a framework for researchers to not only compare among existing methods objectively under uniform conditions, but also to introduce and effectively evaluate performance of new methods in a comparative framework. To demonstrate the utility of EC-Bench, we perform extensive experimentation to compare the existing EC number prediction methods and establish their advantages and disadvantages in a variety of prediction tasks, namely “exact EC number prediction”, “EC number completion” and (partial or additional) “EC number recommendation”. We find wide variation in the performance of different methods, but also subtle but potentially useful differences in the performance of different methods across tasks and for different parts of the EC hierarchy.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

A Radio Emission Analysis of Classical Nova V351 Pup (1991)

Previously, Nova Puppis 1991 (V351 Pup) was measured to host one of the most massive ejections claimed in the literature. Multi-frequency radio detections from one epoch were published for this nova in the 1990's; and yet, the remaining data collected by the Karl G. Jansky Very Large Array (VLA) have remained unpublished. In this paper, we analyze the remaining unpublished data sets for V351 Pup at frequencies of 4.9, 8.4, 14.9, and 22.5 GHz. We fit the resulting light curve to a model of expanding thermal ejecta, under the assumption that the radio emission is dominated by free–free radiation and accounting for high levels of clumping in the ejecta. Images of V351 Pup in both the radio (from the VLA) and Hα+[N ii] (from Hubble Space Telescope) exhibit no aspherical structure, strengthening our assumption of spherical symmetry. From expansion parallax methods, we estimate the distance to V351 Pup to be 5.0 ± 1.5 kpc. Our light-curve fit yields a value of log{sub 10}(M{sub ej})=−5.2±0.7 M{sub ⊙} for the ejecta mass, implying that V351 Pup is on the low end of expectations for ejecta mass from classical novae. A comparison between our derived ejecta mass and theoretical models gives evidence for a very massive (1.25 M{sub ⊙}) white dwarf, which is consistent with spectroscopic evidence for an oxygen–neon white dwarf.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

New Suns in the Cosmos. IV. The Multifractal Nature of Stellar Magnetic Activity in Kepler Cool Stars

In the present study, we investigate the multifractal nature of a long-cadence time series observed by the Kepler mission for a sample of 34 M dwarf stars and the Sun in its active phase. Using the Multifractal Detrending Moving Average algorithm, which enables the detection of multifractality in nonstationary time series, we define a set of multifractal indices based on the multifractal spectrum profile as a measure of the level of stellar magnetic activity. This set of indices is given by the (A, Δα, C, H)-quartet, where A, Δα, and C are related to geometric features from the multifractal spectrum and the global Hurst exponent H describes the global structure and memorability of time series dynamics. As a test, we measure these indices and compare them with a magnetic index defined as S {sub ph} and verify the degree of correlation among them. First, we apply the Poincaré plot method and find a strong correlation between the 〈S{sub ph}〉 index and one of the descriptors that emerges from this method. As a result, we find that this index is strongly correlated with long-term features of the signal. From the multifractal perspective, the 〈S{sub ph}〉 index is also strongly linked to the geometric properties of the multifractal spectrum except for the H index. Furthermore, our results emphasize that the rotation period of stars is scaled by the H index, which is consistent with Skumanich’s relationship. Finally, our approach suggests that the H index may be related to the evolution of stellar angular momentum and a star’s magnetic properties.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1987

Characterization of fault recovery through fault injection on FTMP

The development of fault-injection procedures and statistical analysis techniques to characterize the fault recovery of fault-tolerant systems is described. Pin-level fault-injection was conducted on a fault-tolerant microprocessor computer in order to generate data to assess the utility of current fault-injection sampling methods. The validity of common reliability-modeling assumptions concerning the statistical distribution of recovery times is investigated. A multiple comparison analysis for detecting behavior variations, and a distribution fitting for determining the best fit for the data were conducted. It is observed that the detection behavior is not homogeneous across all data sets, and that none of the factors under experimental control can account for the observed groupings of behavior. It is determined that no single distribution fits all the data sets, and that stratified random sampling and statistically robust parameter-estimation techniques are required to characterize fault detection time.

Finelli, George B.↗
NASA NTRS1987

Algebraic multigrid

The state of the art in algebraic multgrid (AMG) methods is discussed. The interaction between the relaxation process and the coarse grid correction necessary for proper behavior of the solution probes is discussed in detail. Sufficient conditions on relaxation and interpolation for the convergence of the V-cycle are given. The relaxation used in AMG, what smoothing means in an algebraic setting, and how it relates to the existing theory are considered. Some properties of the coarse grid operator are discussed, and results on the convergence of two-level and multilevel convergence are given. Details of an algorithm particularly studied for problems obtained by discretizing a single elliptic, second order partial differential equation are given. Results of experiments with such problems using both finite difference and finite element discretizations are presented.

Ruge, J. W.↗
DOE OSTI2020

Subtask 1.5 – CO2 Injection Monitoring with an Optimized Scalable, Automated, Semipermanent Seismic Array

The scalable, automated, semipermanent seismic array (SASSA) method is a flexible and relatively cost-effective surface geophysical method for regular time-lapse monitoring of the movement of injected carbon dioxide (CO2) in a reservoir for CO2 enhanced oil recovery (EOR) or geologic CO2 storage operations. It has the advantages of a low-environmental-footprint while monitoring regions of a reservoir from the surface without the need for a regular grid distribution of receivers. Automated data collection is possible. As only time-lapse amplitude changes at the reservoir level due to CO2 movement within the reservoir are monitored, the turnaround time to deliver results from the SASSA method can be short, without the need for long, time-consuming data-processing workflows. As data is collected and processed, incremental information can be provided to the field operator. The Energy & Environmental Research Center (EERC) conducted a SASSA field test from September 2018 to November 2020 in a portion of the Bell Creek Field in Montana, which implemented new CO2 EOR field activities during the study period. Lessons learned from a proof-of-concept study were incorporated to improve the data quality of the SASSA method and demonstrate the viability of the technology. The EERC implemented several enhancements to improve data quality, including 1) an iterative survey design, which allowed placing the receivers in strategic locations where the movement of the CO2 in the reservoir could be tracked with minimum interference by the cultural noise in the study area; 2) the use of powerful seismic sources in the form of surface orbital vibrators, and 3) data acquisition during optimal periods. History-matched reservoir simulation was performed to predict gas saturation and pressure response induced by CO2 injection in the study area. The results were compared with the SASSA-measured responses to CO2 injection as a partial validation technique. A match between the two methods was observed for most of the SASSA points predicted to have intersected a CO2 saturation change. The validated results provide confidence that the SASSA method can be used independently as a CO2 saturation monitoring technique. As data are collected and processed, incremental information can be provided to the field operator. The critical components of the SASSA workflow for a successful application of the method are the following: Iterative survey design with information about CO2 injection activities from the oilfield operator. A detailed CO2 injection plan is the key driver to select the strategic monitoring location of the SASSA sensors. After this information is incorporated in the initial distribution of sources and receivers in the study area, high-resolution satellite images are used to identify ground locations not affected by cultural noise sources, such as power lines, pipelines/flow lines, or roadways. In the next iteration of the survey design, a scouting trip to the study area is needed to understand more details of the noise sources identified in the previous step and the intensity of the field activities that can also generate noise during the monitoring. Integrating the information from the scouting trip into the survey design to select the optimum source and receiver locations is the final step. Noise attenuation. The variety of noise types during seismic monitoring of an oil field is enormous. Tailored noise characterization and processing at a node-by-node level can enhance the performance and sensitivity of the SASSA technique. Future advancements that could improve the efficiency and application of the SASSA technology include: Gaining a better understanding of the noise field produced by the seismic source to aid the choice of receiver location. Surface noise from the source can overwhelm the small signal changes due to CO2 that the SASSA method measures. Improved data-processing workflow to automatically analyze and adapt to dynamic noise conditions associated with industrial settings. This subtask was funded through the EERC–DOE Joint Program on Research and Development for Fossil Energy-Related Resources Cooperative Agreement No. DE- FE0024233.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2015

Development of disposal container designs for disposal of high level waste and legacy spent fuel in the UK - 15471

Radioactive Waste Management Limited (RWM), a fully owned subsidiary of the Nuclear Decommissioning Authority (NDA), is responsible for the implementation of geological disposal in the UK. Three illustrative concepts of a geological disposal facility (GDF), corresponding to three generic geological environments - higher strength rock, lower strength sedimentary rock and evaporite rock - have been developed to demonstrate the viability of geological disposal of intermediate level waste, high level waste and spent fuel. It is envisaged that HLW which has been encapsulated in Waste Vitrification Plant (WVP) canisters, advanced gas-cooled reactor (AGR) SF which has been stripped of their spacers and packaged into slotted fuel cans, and PWR SF will be packaged into disposal containers for disposal. A set of schematic designs of these disposal containers was developed in the late 2000's. The design concept for the higher strength rock environment was based on the joint Posiva/SKB disposal container design, and the design concept for the lower strength sedimentary rock and evaporate rock illustrative environments was based on the disposal container concept from Switzerland's National Cooperative for the Disposal of Radioactive Waste (Nagra). The size, mass and dimensions of the disposal containers in the scheme designs vary significantly. The construction method and the lid closing method also vary between the disposal containers for the different waste contents. A design study has indicated that optimization of the number of HLW WVP canisters and the number of AGR slotted fuel cans in the disposal containers, standardizing construction method and closure arrangement across the containers for each geology type, providing handling features at both ends of the disposal container, and balancing of shielding around the containers, could bring significant advantage to the overall GDF programme by reducing the number of disposal containers, reducing GDF footprint, and reducing the extent of excavations, spoil generated and materials that are required for construction. A project to develop the scheme designs to conceptual level was carried in 2011 to 2013. In this project, the above changes were taken into account, technical underpinning of the designs was carried out and manufacturing method was considered. Two disposal container variants for different host rock environments have been developed: - Variant 1, for compatibility with the higher strength rock illustrative disposal system design. This is constructed from copper, with a cast iron insert and is based on the joint Posiva/SKB disposal container design. - Variant 2, for compatibility with the lower strength sedimentary rock and evaporite rock illustrative disposal system designs. This is a steel container based on the NAGRA disposal container design. Each variant has three internal configurations to accommodate 3 HLW vitrified canisters, 16 consolidated cans of AGR SF and 4 PWR spent fuel assemblies. These designs have been shown to bring significant benefit to the GDF designs, bringing a significant reduction to the operating programme and GDF programme cost, including reducing the number of disposal containers by 33% for HLW, 50% for AGR SF and reducing the size of the GDF footprint by 25%. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗