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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 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Automatically adaptive stabilized finite elements and continuation analysis for compaction banding in geomaterials

Under compressive creep, viscoplastic solids experiencing internal mass transfer processes can accommodate singular cnoidal wave solutions as material instabilities at the stationary wave limit. These instabilities appear when the loading rate is significantly faster than the material's capacity to diffusive internal perturbations, leading to localized failure features (e.g., cracks and compaction bands). These cnoidal waves, generally found in fluids, have strong nonlinearities that produce periodic patterns. Due to the singular nature of the solutions, the applicability of the theory is currently limited. Additionally, practical simulation tools require proper regularization to overcome the challenges that singularity induces. We focus on the numerical treatment of the governing equation using a nonlinear approach building on a recent adaptive stabilized finite element method. This automatic refinement method provides an error estimate that drives mesh adaptivity, a crucial feature for the problem at hand. We compare the performance of this adaptive strategy against analytical and standard finite element solutions. We then investigate the sensitivity of the diffusivity ratio, the parameter controlling the process, and identify multiple possible solutions with several stress peaks. We also show the evolution of the spacing between peaks for all solutions as a function of that parameter.

42 ENGINEERING↗
DOE OSTI2022

13 C-Isotope-Assisted Assessment of Metabolic Quenching During Sample Collection from Suspension Cell Cultures

Metabolomics and fluxomics are core approaches to directly profile and interrogate cellular metabolism in response to various genetic or environmental perturbations. In order to accurately measure the abundance and isotope enrichment of intracellular metabolites, cell culture samples must be rapidly harvested and cold-quenched to preserve the in vivo metabolic state of the cells at the time of sample collection. When dealing with suspension cultures, this process is complicated by the need to separate the liquid culture media from cellular biomass prior to metabolite extraction. Here, we examine the efficacy of several commonly used metabolic quenching methods, using the model cyanobacterium Synechocystis sp. PCC 6803 as an example. Multiple 13 C-labeled compounds, including 13 C-bicarbonate, 13 C-glucose and 13 C-glutamine, were used as tracers during the sample collection and cold-quenching process to assess the extent of metabolic turnover after cells were harvested from culture flasks. We show that the combination of rapid filtration followed by 100% cold (–80°C) methanol quenching exhibits the highest quenching efficiency, while mixing cell samples with a partially frozen 30% methanol slurry (–24°C) followed by centrifugation is slightly less effective at quenching metabolism but enables less laborious sample processing. By contrast, rapidly mixing the cells with a saline ice slurry (~0°C) is less effective as indicated by high isotope-labeling rates after sample harvest, while mixing the cells with 60% cold methanol (–65°C) prior to centrifugation causes significant metabolite loss. Furthermore, this study demonstrates a rigorous, quantitative, and broadly applicable method for assessing the metabolic quenching efficacy of protocols used for sample collection in metabolomics and fluxomics studies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Sequential Bond Dissociation Energies of Th + (CO) x , x = 3–6: Guided Ion Beam Collision-Induced Dissociation and Quantum Computational Studies

Collision-induced dissociation (CID) of [Th,xC,xO] + , x = 3–6, with Xe is performed using a guided ion beam tandem mass spectrometer (GIBMS). Products are formed exclusively by the loss of CO ligands. Analyses of the kinetic energy-dependent CID product cross sections yield bond dissociation energies (BDEs) of (CO) x–1 Th + –CO at 0 K as 1.09 ± 0.05, 0.82 ± 0.07, 0.63 ± 0.05, and 0.70 ± 0.05 eV, respectively. Different structures of [Th,xC,xO] + were explored using various electronic structure methods, and BDEs for CO ligand loss from precursor [Th,xC,xO] + complexes were computed. Both experimental and theoretical results corroborate that the structures of [Th,xC,xO] + , x = 3–6, formed experimentally are homoleptic thorium cation carbonyl complexes, Th + (CO) x . The nonmonotonic trend in experimental BDEs is reproduced theoretically, although ambiguities in the spin states of the x = 4–6 complexes (doublet or quartet) remain. BDEs calculated at the coupled cluster with single, double, and perturbative triple excitations (CCSD(T))/cc-pVXZ//B3LYP/cc-PVXZ (X = T and Q) level and a complete basis set (CBS) extrapolation agree reasonably well with the experimental values for all complexes. Thorium oxide ketenylidene carbonyl cations, OTh + CCO(CO) y , y = 1–4, were calculated to be the most stable structures of [Th,xC,xO] + , x = 3–6, respectively; however, these are not observed in our experiment. Potential energy profiles (PEPs) having either quartet or doublet spin calculated at the B3LYP/cc-pVQZ level suggest that the failure to observe OTh + CCO(CO) y , y = 1–4, is the result of a barrier corresponding to the C–C bond formation, making the formation of OTh + CCO(CO) y inaccessible kinetically under the present experimental conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Nuclei with Up to $$\varvec{A=6}$$ Nucleons with Artificial Neural Network Wave Functions

The ground-breaking works of Weinberg have opened the way to calculations of atomic nuclei that are based on systematically improvable Hamiltonians. Solving the associated many-body Schrödinger equation involves non-trivial difficulties, due to the non-perturbative nature and strong spin-isospin dependence of nuclear interactions. Artificial neural networks have proven to be able to compactly represent the wave functions of nuclei with up to $A=4$ nucleons. In this work, we extend this approach to $^6$Li and $^6$He nuclei, using as input a leading-order pionless effective field theory Hamiltonian. We successfully benchmark their binding energies, point-nucleon densities, and radii with the highly-accurate hyperspherical harmonics method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Probabilistic Deep Learning Approach to Automate the Interpretation of Multi-phase Diffraction Spectra

Autonomous synthesis and characterization of inorganic materials requires the automatic and accurate analysis of X-ray diffraction spectra. For this task, we designed a probabilistic deep learning algorithm to identify complex multi-phase mixtures. At the core of this algorithm lies an ensemble convolutional neural network trained on simulated diffraction spectra, which are systematically augmented with physics-informed perturbations to account for artifacts that can arise during experimental sample preparation and synthesis. In this work, larger perturbations associated with off-stoichiometry are also captured by supplementing the training set with hypothetical solid solutions. Spectra containing mixtures of materials are analyzed with a newly developed branching algorithm that utilizes the probabilistic nature of the neural network to explore suspected mixtures and identify the set of phases that maximize confidence in the prediction. Our model is benchmarked on simulated and experimentally measured diffraction spectra, showing exceptional performance with accuracies exceeding those given by previously reported methods based on profile matching and deep learning. We envision that the algorithm presented here may be integrated in experimental workflows to facilitate the high-throughput and autonomous discovery of inorganic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quadratic Unitary Coupled-Cluster Singles and Doubles Scheme: Efficient Implementation, Benchmark Study, and Formulation of an Extended Version

An efficient implementation of the quadratic unitary coupled-cluster singles and doubles (qUCCSD) scheme for calculations of electronic ground and excited states using an unrestricted molecular spin–orbital formulation and an efficient tensor contraction library is reported. The accuracy of the qUCCSD scheme and the efficiency of the present implementation are demonstrated using extensive benchmark calculations of excitation energies and an application to S o → S 1 vertical excitation energies for cis- and trans-4a,4b-dihydrotriphenylene. The qUCCSD scheme has been shown to provide improved excitation energies compared with the UCC3 scheme formulated based on perturbation theory. Here, a UCC truncation scheme that can provide excitation energies correct through the fourth order is also presented to further improve the accuracy of the qUCCSD scheme.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The Green's Function Model Intercomparison Project (GFMIP) Protocol

The atmospheric Green's function method is a technique for modeling the response of the atmosphere to changes in the spatial field of surface temperature. While early studies applied this method to changes in atmospheric circulation, it has also become an important tool to understand changes in radiative feedbacks due to evolving patterns of warming, a phenomenon called the “pattern effect.” To better study this method, this paper presents a protocol for creating atmospheric Green's functions to serve as the basis for a model intercomparison project, GFMIP. The protocol has been developed using a series of sensitivity tests performed with the HadAM3 atmosphere-only general circulation model, along with existing and new simulations from other models. Our preliminary results have uncovered nonlinearities in the response of the atmosphere to surface temperature changes, including an asymmetrical response to warming versus cooling patch perturbations, and a change in the dependence of the response on the magnitude and size of the patches. These nonlinearities suggest that the pattern effect may depend on the heterogeneity of warming as well as its location. These experiments have also revealed tradeoffs in experimental design between patch size, perturbation strength, and the length of control and patch simulations. The protocol chosen on the basis of these experiments balances scientific utility with the simulation time and setup required by the Green's function approach. Running these simulations will further our understanding of many aspects of atmospheric response, from the pattern effect and radiative feedbacks to changes in circulation, cloudiness, and precipitation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Measurement of Mass-Independent Perturbations of Cadmium in Nuclear Debris Samples

The isotopic composition of cadmium in nuclear debris was measured by multi-collector inductively coupled plasma-mass spectrometry (MC-ICP-MS). Mass-independent perturbations due to fission product decay on the isotopes of Cd were observed. Relative fission yields for masses 111, 112, 114 and 116 were determined in each sample of nuclear debris and compared with reported values found in irradiated plutonium and uranium fuels. Mass spectrometry measurements of the valley fission product endpoints are extremely challenging due to the low cumulative fission yields and small amounts of each isotope that are produced. To overcome these challenges, a new purification method for Cd was developed and validated by examination of a number of geological reference materials.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Quasi-normal mode of a Planck star

Highlights: • We have derived the Regge–Wheeler equations for a Planck star. • We have calculated the perturbed Einstein equations for a Planck star. • We have calculated the Quasi Normal Modes of a Planck star. In this work we present a calculation of the quasi-normal modes of a Planck star, a supposed state in the life of a large mass star in which quantum effects should reverse the collapse causing the star to explode. In order to solve the Regge–Wheeler equations and to calculate the quasi-normal modes, we apply the shooting method.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Enabling resonant ultrasound spectroscopy in high magnetic fields

Resonant ultrasound spectroscopy (RUS) is a powerful method to determine elastic constants with high accuracy and precision from a single measurement of the mechanical resonances of a sample. Conventionally, the quantitative extraction of elastic moduli with RUS assumes free boundary conditions which can often lead to the adoption of unstable sample positioning between ultrasonic transducers that is incompatible with extreme environments like high magnetic fields. We show that, under specific conditions, introducing a small amount of adhesive between a RUS sample and ultrasonic transducers introduces a perturbation to the free resonance condition which can be accounted for by a simple model. This means elastic constants can be determined to within the uncertainty of conventional RUS, but with significant improvements including sample stability and control of sample orientation. We demonstrate the efficacy of this approach with measurements on a range of materials including room temperature measurements on polycrystalline metals, temperature-dependent measurements of the structural phase transition in strontium titanate single crystals, and magnetic field-dependent measurements of magnetic phase transitions in gadolinium polycrystals up to 14 T.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Semantic Stealth: Crafting Covert Adversarial Patches for Sentiment Classifiers Using Large Language Models

Deep learning models have been shown to be vulnerable to adversarial attacks, in which perturbations to their inputs cause the model to produce incorrect predictions. As opposed to adversarial attacks in computer vision, where small changes introduced to pixel values can drastically alter a model's output while remaining imperceptible to humans, text-based attacks are difficult to conceal due to the discrete nature of tokens. Consequently, unconstrained gradient-based attacks often produce adversarial examples that lack semantic meaning, rendering them detectable through visual inspection or perplexity filters. In contrast to methods that rely on gradient-based optimization in the embedding space, we propose an approach that leverages a Large Language Model's ability to generate grammatically correct and semantically meaningful text to craft adversarial patches that seamlessly blend in with the original input text. These patches can be used to alter the behavior of a target model, such as a text classifier. Since our approach does not rely on gradient backpropagation, it only requires access to the target model's confidence scores, making it a grey-box attack. We demonstrate the feasibility of our approach using open-source LLMs, including Intel's Neural Chat, Llama2, and Mistral-Instruct, to generate adversarial patches capable of altering the predictions of a distilBERT model fine-tuned on the IMDB reviews dataset for sentiment classification.

Roa Carvajal, Maria↗
DOE OSTI2020

Residue Specific Characterization of Electrostatics, Conformational Heterogeneity, and Dynamics of Electron Transfer Proteins with Linear and Nonlinear Infrared Spectroscopy. Final Report

The goal of this research project was to further our understanding of biological electron transfer through the development and application of new methods for studying proteins and their complexes with high spatial and temporal detail. The approach was based on incorporation of reporter bonds with distinct vibrational frequencies at specific locations in proteins and their characterization through the interaction of the bonds with pulses of infrared light. The project focused on the proteins plastocyanin (Pc) and cytochrome (cyt) f, two electron transfer partners in photosynthesis. The first thrust of the project was the incorporation of carbon deuterium bonds as non-perturbative probes at a ligand to the copper ion of Pc and their use to detect changes in the bonding due to the number of electrons at the metal and how the bonding changes upon association with cyt f. Toward developing more advanced approaches to characterize proteins, we incorporated a stronger reporter, the cyano group of cyanophenylalanine, at several locations in Pc and measured the frequency dynamics in the absence and presence of cyt f. The acquired data improved the current model for the protein complex. Notably, the data indicated that the majority of the population is involved in a loosely bound complex, providing insight into the nature of the ensembles formed by electron transfer protein complexes that is not available via other approaches. In addition to learning about the protein complex, we made strides toward developing and improving the new experimental approach to study highly dynamic behaviors of proteins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Three-loop soft function for heavy-to-light quark decays

We compute the 1-jettiness soft function for the decay of a heavy quark into a light quark jet plus colorless particles at three-loop order in soft-collinear effective theory. The 1-jettiness measurement fixes the total small light-cone momentum component of the soft radiation with respect to the jet direction. This soft function is a universal ingredient to the factorization of heavy-to-light quark decays in the limit of small 1-jettiness. Our three-loop result is required for resummation at the N 3 LL' level, e.g. near the endpoint in the photon energy spectrum of the B → X s γ decay. It is also a necessary ingredient for future calculations of fully-differential heavy-to-light quark decay rates at N 3 LO using the N -jettiness subtraction method, e.g. for semileptonic top decays. Using our result for the soft anomalous dimension we confirm predictions on the universal infrared structure of QCD scattering amplitudes with a massive external quark at three loops.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Projection-to-Born-improved subtractions at NNLO

While the current frontier in fixed-order precision for collider observables is N 3 LO, important steps are necessary to consolidate NNLO cross-section predictions with improved stability and efficiency. Slicing methods have been successfully applied to obtain NNLO and N 3 LO predictions, but have shown poor performance in the presence of fiducial cuts due to large kinematical power corrections. In this paper we implement Projection-to-Born-improved q T (P2B q T ) and jettiness (P2Bτ 0 ) subtractions for a large class of color singlet processes in MCFM. This method allows for the efficient evaluation of fiducial power corrections in any non-local subtraction scheme using a Projection-to-Born subtraction. We demonstrate the significant numerical improvements of this method based on fiducial Drell-Yan and Higgs cross-sections. Moreover, with fiducial power corrections removed via this method, the leading-logarithmic power corrections that have only been calculated without fiducial cuts can be included, further improving the calculations. For di-photon production with photon isolation, we devise a novel method in combination with P2B-improved subtractions, which we name P2B γ τ 0 , and P2B γ q T for the two subtraction schemes, respectively. This method allows the inclusion of both fiducial power corrections due to kinematic cuts on the photons and a set of isolation power corrections in the fragmentation channel where a quark may enter the isolation cone. We find significant improvements in the convergence of NNLO di-photon cross-sections with photon isolation cuts, demonstrating that it is possible to achieve a stable and efficient calculation of di-photon cross-sections using slicing methods.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

EGS Collab Testbed 1: Second Set Tracer Test Results

The EGS Collab project is developing ~10-20 m-scale field sites where fracture stimulation and flow models can be validated against controlled, small-scale, in-situ experiments. The first multi-well experimental site was established at the 4850 level in the Homestake Mine in Lead, South Dakota, where hydraulic fractures were created at an injection well drilled sub-horizontal from the drift. This file contains the second set of tracer data (also include the data uploaded previously, https://gdr.openei.org/submissions/1128) for the EGS Collab testbed. The tracer tests were conducted during October 2018 - November 2019. Injected tracers include DNA, C-dots (fluorescein nano particles), fluorescein, rhodamine-b, sodium chloride, lithium bromide and cesium iodine. The tracers have been detected in three flowing wells located about 7.5 to 9 meters away from the injection interval. The tracer breakthrough curves from these locations have been adjusted to account for the residence time in the injection and production tubing. The details about the tracer test can be found in Background and Methods of Tracer Tests (Mattson et al. (2019,a,b)) (also included in this package). References Mattson, E.D., Neupane, G., Plummer, M.A., Hawkins, A., Zhang, Y. and the EGS Collab Team 2019a. Preliminary Collab fracture characterization results from flow and tracer testing efforts. In Proceedings 44th Workshop on Geothermal Reservoir Engineering, edited, Stanford University, Stanford, California. Mattson, E.D., Neupane, G., Hawkins, A., Burghardt, J., Ingraham, M., Plummer, M., and the EGS Collab Team, 2019b. Fracture tracer injection response to pressure perturbations at an injection well. GRC Transactions, Vol. 43, 2019. Neupane, Ghanashyam, Earl Mattson, Adam Hawkins, Mitchell Plummer, and Yuran Zhang. EGS Collab Testbed 1: Tracer data sets. No. 1128. DOE Geothermal Data Repository; Idaho National Laboratory, 2019.

15 GEOTHERMAL ENERGY↗
DOE OSTI2023

Fast and Thermal Neutron Spectrum Dosimetry Measurements in the Advanced Test Reactor large-B and small-I Positions Following the Sixth Core Internals Change-out [Slides]

The Advanced Test Reactor (ATR) has a wide variety of irradiation positions that have had experiments that were developed by users from around the world. Most experiment irradiations rely on thoroughly benchmarked numerical models. However, some irradiation positions in ATR are not as well- characterized and are complicated by spectral perturbations from control cylinder orientation. The “small I” and “large-B” irradiation positions are located nearby control cylinders and suffer from these flux perturbations from control cylinder orientations that change during an irradiation cycle to maintain the desired core power distribution. Models predicted that these types of position would exhibit both spectral shifts and amplitude changes in neutron flux, but few measurements have been conducted to benchmark these predictions. Recently, requalification testing was performed to confirm the operational readiness of the ATR following the completion of the Core Internals Change-out (CIC). These tests provided a unique opportunity to validate the analytical methods used to simulate the ATR because nearly all components in the reactor were in a clean as-built state, significantly reducing modelling uncertainties. One subset of the testing included characterization of the fast and thermal neutron flux in the “small-I” and “large-B” positions using silver, cobalt, and nickel neutron dosimetry. In contrast to typical irradiation cycles, the control cylinders were held in position during the post-CIC nuclear testing. The specific activity of these dosimeter wires was measured following two low-power tests with different control cylinder positions.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2024

A317_Fast and Thermal Neutron Spectrum Dosimetry Measurements in the Advanced Test Reactor large-B and small-I Positions Following the Sixth Core Internals Change-out

The Advanced Test Reactor (ATR) has a wide variety of irradiation positions that have had experiments that were developed by users from around the world. Most experiment irradiations rely on thoroughly benchmarked numerical models. However, some irradiation positions in ATR are not as well- characterized and are complicated by spectral perturbations from control cylinder orientation. The “small I” and “large-B” irradiation positions are located nearby control cylinders and suffer from these flux perturbations from control cylinder orientations that change during an irradiation cycle to maintain the desired core power distribution. Models predicted that these types of position would exhibit both spectral shifts and amplitude changes in neutron flux, but few measurements have been conducted to benchmark these predictions. Recently, requalification testing was performed to confirm the operational readiness of the ATR following the completion of the Core Internals Change-out (CIC). These tests provided a unique opportunity to validate the analytical methods used to simulate the ATR because nearly all components in the reactor were in a clean as-built state, significantly reducing modelling uncertainties. One subset of the testing included characterization of the fast and thermal neutron flux in the “small-I” and “large-B” positions using silver, cobalt, and nickel neutron dosimetry. In contrast to typical irradiation cycles, the control cylinders were held in position during the post-CIC nuclear testing. The specific activity of these dosimeter wires was measured following two low-power tests with different control cylinder positions.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗