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At least 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
NASA NTRS2022

Examining the Effects of 4He Exposure on the Gut-Brain Axis

Beyond low earth orbit, space radiation poses significant risks to astronaut health. Previous studies have shown that the microbial composition of the gastrointestinal (GI) microbiome changes upon exposure to high linear energy transfer radiation. Interestingly, radiation-induced shifts in GI microbiota composition are linked to various neuropsychological disorders. Herein, we aimed to study changes in GI microbiota and behaviors of rats exposed to whole-body radiation (0, 5, or 25 cGy 4 He, 250 MeV/n) at approximately 6 months of age. Fecal samples were collected 24 hours prior to 4 He radiation and 24 hours and 7 days post-exposure for quantitative PCR analyses to assess fecal levels of spore-forming bacteria (SFB), Bifidobacterium, Lactobacillus, and Akkermansia. Rats were also tested in the social odor recognition memory (SORM) test at 7 days following 4 He exposure. A subset of rats was euthanized 90 minutes following completion of the SORM test, and GI tissue from small intestine to colon were prepared for examining overall histological changes and immunohistochemical staining for serotonin (5-HT). No notable pathological changes were observed in GI tissues. Akkermansia spp. and SFB were significantly decreased the 25 cGy group at 24 hours and 7 days post-exposure compared to pre-exposure, respectively. Bifidobacterium and Lactobacillus spp. showed no significant changes. 5-HT production was significantly higher in the proximal small intestine and the cecum in the 25 cGy group compared to the sham group. The 25 cGy group exhibited deficits in recognition in SORM testing at 7 days post-exposure. Taken together, these results suggest a connection between GI microbiome 3 composition, serotonin production, and neurobehavioral performance, and that this connection may be disrupted upon exposure to 25 cGy of 4 He ions

Carli B Jones↗
DOE OSTI2022

Proton Tunable Analog Transistor for Low Power Computing

This project was broadly motivated by the need for new hardware that can process information such as images and sounds right at the point of where the information is sensed (e.g. edge computing). The project was further motivated by recent discoveries by group demonstrating that while certain organic polymer blends can be used to fabricate elements of such hardware, the need to mix ionic and electronic conducting phases imposed limits on performance, dimensional scalability and the degree of fundamental understanding of how such devices operated. As an alternative to blended polymers containing distinct ionic and electronic conducting phases, in this LDRD project we have discovered that a family of mixed valence coordination compounds called Prussian blue analogue (PBAs), with an open framework structure and ability to conduct both ionic and electronic charge, can be used for inkjet-printed flexible artificial synapses that reversibly switch conductance by more than four orders of magnitude based on electrochemically tunable oxidation state. Retention of programmed states is improved by nearly two orders of magnitude compared to the extensively studied organic polymers, thus enabling in-memory compute and avoiding energy costly off-chip access during training. We demonstrate dopamine detection using PBA synapses and biocompatibility with living neurons, evoking prospective application for brain - computer interfacing. By application of electron transfer theory to in-situ spectroscopic probing of intervalence charge transfer, we elucidate a switching mechanism whereby the degree of mixed valency between N-coordinated Ru sites controls the carrier concentration and mobility, as supported by density functional theory (DFT) .

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1998

Analysis of a Memory Device Failure

The recent failure of a vintage memory device presented a unique challenge to failure analysts. Normally device layouts, fabrication parameters and other technical information were available to assist the analyst in the analysis. However, this device was out of production for many years and the manufacturer was no longer in business, so the information was not available. To further complicate this analysis, the package leads were all but removed making additional electrical testing difficult. Under these conditions, new and innovative methods were used to analyze the failure. The external visual exam, radiography, PIND, and leak testing were performed with nominal results. Since electrical testing was precluded by the short lead lengths, the device was delidded to expose the internal structures for microscopic examination. No failure mechanism was identified. The available electrical data suggested an ESD or low level EOS type mechanism which left no visible surface damage. Due to parallel electrical paths, electrical probing on the chip failed to locate the failure site. Two non-destructive Scanning Electron Microscopy techniques, CIVA (Charge Induced Voltage Alteration) and EBIC (Electron Beam Induced Current), and a liquid crystal decoration technique which detects localized heating were employed to aid in the analysis. CIVA and EBIC isolated two faults in the input circuitry, and the liquid crystal technique further localized two hot spots in regions on two input gates. Removal of the glassivation and metallization revealed multiple failure sites located in the gate oxide of two input transistors suggesting machine (testing) induced damage.

Nicolas, David P.↗
DOE OSTI2012

Methods for Detector Placement and Analysis of Criticality Accident Alarm Systems

Determining the optimum placement to minimize the number of detectors for a criticality accident alarm system (CAAS) in a large manufacturing facility is a complex problem. There is typically a target for the number of detectors that can be used over a given zone of the facility. A study to optimize detector placement typically begins with some initial guess at the placement of the detectors and is followed by either predictive calculations of accidents at specific locations or adjoint calculations based on preferred detector locations. Within an area of a facility, there may be a large number of potential criticality accident sites. For any given placement of the detectors, the list of accident sites can be reduced to a smaller number of locations at which accidents may be difficult for detectors to detect. Developing the initial detector placement and determining the list of difficult accident locations are both based on the practitioner's experience. Simulations following fission particles released from an accident location are called 'forward calculations.' These calculations can be used to answer the question 'where would an alarm be triggered?' by an accident at a specified location. Conversely, 'adjoint calculations' start at a detector site using the detector response function as a source and essentially run in reverse. These calculations can be used to answer the question 'where would an accident be detected?' by a specified detector location. If the number of accidents, P, is much less than the number of detectors, Q, then forward simulations may be more convenient and less time-consuming. If Q is large or the detectors are not placed yet, then a mesh tally of dose observed by a detector at any location must be computed over the entire zone. If Q is much less than P, then adjoint calculations may be more efficient. Adjoint calculations employing a mesh tally can be even more advantageous because they do not rely on a list of specific difficult-to-detect accident sites, which may not have included every possible accident location. Analog calculations (no biasing) simply follow particles naturally. For sparse buildings and line-of-sight calculations, analog Monte Carlo (MC) may be adequate. For buildings with internal walls or large amounts of heavy equipment (dense geometry), variance reduction may be required. Calculations employing the CADIS method use a deterministic calculation to create an importance map and a matching biased source distribution that optimize the final MC to quickly calculate one specific tally. Calculations employing the FW-CADIS method use two deterministic calculations (one forward and one adjoint) to create an importance map and a matching biased source distribution that are designed to make the MC calculate a mesh tally with more uniform uncertainties in both high-dose and low-dose areas. Depending on the geometry of the problem, the number of detectors, and the number of accident sites, different approaches to CAAS placement studies can be taken. These are summarized in Table I. SCALE 6.1 contains the MAVRIC sequence, which can be used to perform any of the forward-based approaches outlined in Table I. For analog calculations, MAVRIC simply calls the Monaco MC code. For CADIS and FW-CADIS, MAVRIC uses the Denovo discrete ordinates (SN) deterministic code to generate the importance map and biased source used by Monaco. An adjoint capability is currently being added to Monaco and should be available in the next release of SCALE. An adjoint-based approach could be performed with Denovo alone - although fine meshes, large amounts of memory, and long computation times may be required to obtain accurate solutions. Coarse-mesh SN simulations could be employed for adjoint-based scoping studies until the adjoint capability in Monaco is complete. CAAS placement studies, especially those dealing with mesh tallies, require some extra utilities to aid in the analysis. Detectors must receive a minimum dose rate in order to alarm; therefore, a simple yes/no plot could be more useful to the analyst than a standard dose rate contour plot. Alarm systems that require several detectors to alarm simultaneously for a given accident would need to combine several yes/no plots in order to show accident sites where multiple detectors would be triggered. This could require a plot of 'areas of coverage' that is mapped over the building geometry. Several new utilities (which will be part of SCALE 6.2) were created to help with CAAS analysis.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Early detection of amyloid load using 18F-florbetaben PET

A low amount and extent of Aβ deposition at early stages of Alzheimer’s disease (AD) may limit the use of previously developed pathology-proven composite SUVR cutoffs. This study aims to characterize the population with earliest abnormal Aβ accumulation using 18F-florbetaben PET. Quantitative thresholds for the early (SUVR early ) and established (SUVR estab ) Aβ deposition were developed, and the topography of early Aβ deposition was assessed. Subsequently, Aβ accumulation over time, progression from mild cognitive impairment (MCI) to AD dementia, and tau deposition were assessed in subjects with early and established Aβ deposition. The study population consisted of 686 subjects (n = 287 (cognitively normal healthy controls), n = 166 (subjects with subjective cognitive decline (SCD)), n = 129 (subjects with MCI), and n = 101 (subjects with AD dementia)). Three categories in the Aβ-deposition continuum were defined based on the developed SUVR cutoffs: Aβ-negative subjects, subjects with early Aβ deposition (“gray zone”), and subjects with established Aβ pathology. SUVR using the whole cerebellum as the reference region and centiloid (CL) cutoffs for early and established amyloid pathology were 1.10 (13.5 CL) and 1.24 (35.7 CL), respectively. Cingulate cortices and precuneus, frontal, and inferior lateral temporal cortices were the regions showing the initial pathological tracer retention. Subjects in the “gray zone” or with established Aβ pathology accumulated more amyloid over time than Aβ-negative subjects. After a 4-year clinical follow-up, none of the Aβ-negative or the gray zone subjects progressed to AD dementia while 91% of the MCI subjects with established Aβ pathology progressed. Tau deposition was infrequent in those subjects without established Aβ pathology. This study supports the utility of using two cutoffs for amyloid PET abnormality defining a “gray zone”: a lower cutoff of 13.5 CL indicating emerging Aβ pathology and a higher cutoff of 35.7 CL where amyloid burden levels correspond to established neuropathology findings. These cutoffs define a subset of subjects characterized by pre-AD dementia levels of amyloid burden that precede other biomarkers such as tau deposition or clinical symptoms and accelerated amyloid accumulation. The determination of different amyloid loads, particularly low amyloid levels, is useful in determining who will eventually progress to dementia. Quantitation of amyloid provides a sensitive measure in these low-load cases and may help to identify a group of subjects most likely to benefit from intervention.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Mechanistic insights into mode of action of potent natural antagonists of BACE-1 for checking Alzheimer’s plaque pathology

Highlights: •Accumulation of Aβ plaques is one of the major pathology associated with Alzheimer’s disease. •Inhibition of β-Secretase or BACE-1 offers a viable prospect to check the growth of these plaques. •A large virtual dataset of natural compounds was screened against BACE-1. •Top two hits were analyzed for thermodynamic and structural stability using MD simulations. •Their detailed binding mode of actions were elucidated. -- Abstract: Alzheimer’s is a neurodegenerative disorder resulting in memory loss and decline in cognitive abilities. Accumulation of extracellular beta amyloidal plaques is one of the major pathology associated with this disease. β-Secretase or BACE-1 performs the initial and rate limiting step of amyloidic pathway in which 37–43 amino acid long peptides are generated which aggregate to form plaques. Inhibition of this enzyme offers a viable prospect to check the growth of these plaques. Numerous efforts have been made in recent years for the generation of BACE-1 inhibitors but many of them failed during the preclinical or clinical trials due to drug related or drug induced toxicity. In the present work, we have used computational methods to screen a large dataset of natural compounds to search for small molecules having BACE-1 inhibitory activity with low toxicity to normal cells. Molecular dynamics simulations were performed to analyze molecular interactions between the screened compounds and the active residues of the enzyme. Herein, we report two natural compounds of inhibitory nature active against β-secretase enzyme of amyloidic pathway and are potent lead molecules against Alzheimer’s disease.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Evolution of short- and medium-range order in the melt-quenching amorphization of Ge 2 Sb 2 Te 5

Phase-change memory takes advantage of the fast phase transition between amorphous and crystalline phases of phase-change materials (e.g.,Ge 2 Sb 2 Te 5 or GST). To date, while the “SET” process (crystallization of GST glass) has been intensively studied, studies on the “RESET” process (melt-quenching amorphization of GST) are still limited. Here, we explore the structural changes of GST upon rapid cooling by ab initio molecular dynamics simulations and atomistic cluster alignment (ACA) analysis. Different from other methods which only focus on the nearest bonding atoms, the ACA method can study both the short- and medium-range order clusters containing atoms beyond the first-neighboring shell and enables us to explore the changes of cluster structures in a larger scale. The results reveal that low-coordinated octahedral clusters tend to become high-coordinated ones, and Ge-centered octahedral structures change to tetrahedrons whereas Sb-centered tetrahedrons transform to octahedral structures during the amorphization process. Interestingly, tetrahedrons show aggregation in liquid and supercooled liquid in contrast to 6-fold octahedrons which present notable aggregation in amorphous GST. Furthermore, our study showed that wrong bonds (Ge–Ge, Sb–Sb, Ge–Sb and Te–Te bonds) can promote the formation of large rings, and irreducible rings tend to separate into smaller and larger rings as the temperature is decreased. Our conclusions provide useful insights into the formation process and the structure of amorphous GST, which is valuable for facilitating the application of phase change materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Room temperature multiferroicity and magnetodielectric coupling in 0–3 composite thin films

Magnetoelectric (ME) composite thin films are promising candidates for novel applications in future nanoelectronics, spintronics, memory and other multifunctional devices as they exhibit much higher ME coupling and transition temperatures (Tc) than well-known single phase multiferroics discovered to date. Among the three types of multiferroic composite nanostructures, (2-2) layered and (1-3) vertically aligned composite nanostructures exhibit comparatively smaller ME coupling due to different shortcomings which restrict their use in many applications. Here we study the morphological, piezoresponse force microscopic (PFM), ferroelectric, magnetic, and magnetodielectric properties of 0-3 (magnetic nanoparticles (0) homogeneously distributed in ferroelectric matrices (3)) multiferroic composite thin films. The Pb(Fe 0.5 Nb 0.5 )O 3 (PFN) - Ni 0.65 Zn 0.35 Fe 2 O 4 (NZFO) particulate composite films were synthesized by pulsed laser deposition (PLD). These particulate composite thin films are completely c-axis oriented with very low surface roughness. We observed magnetic and ferroelectric T c above room temperature (RT) for all composite thin films. The PFN-NZFO 0-3 composites exhibit large polarization, high saturated magnetization with low coercive field, low dielectric loss along with magnetodielectric coupling at RT. These nanocomposites might be utilized in next generation nano/microelectronics and spintronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Fabrication of vertically aligned ferroelectric polyvinylidene fluoride mesoscale rod arrays

Here, we have fabricated vertically aligned ferroelectric PVDF mesoscale rod arrays comprising and phases using a 200 nm diameter anodized aluminum oxide (AAO) as the porous template. We could synthesize the ferroelectric phase in mesoscale rod forms by combining the well-established recipe for crystallizing the phase using dimethyl sulfoxide (DMSO) at low temperature and template-guided infiltration processing for the rods using AAO. We also measured the dimensions of the PVDF rods by scanning electron microscopy and identified the polymorph phases by X-ray diffraction and Fourier transform infrared spectroscopy. The length of the rods varied from 3.82 m to 1.09 m and the diameter from 232 nm to 287 nm when the volume ratio between DMSO and acetone changed from 5 : 5 to 10 : 0. We obtained well-defined piezoresponse hysteresis loops for all rods with remnant piezoresponse ranging from 2.12 pm/V to 5.04 pm/V and coercive voltage ranging from 2.29 V to 2.71 V using piezoresponse force microscopy. These results serve as a processing platform for flexible electronic devices that need high capacitance and piezoelectric functionalities such as flexible memory devices or body energy harvesting devices for intelligent systems. (c) 2013 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 130: 3842-3848, 2013

36 MATERIALS SCIENCE↗
DOE OSTI2026

Optical control of integer and fractional Chern insulators

Optical control of topology, particularly in the presence of electron correlations, is an interesting topic with broad scientific and technological impact. Twisted MoTe 2 bilayer (tMoTe 2 ) is a zero-field fractional Chern insulator (FCI), exhibiting the fractionally quantized anomalous Hall effect. As the chirality of the edge states and sign of the Chern number are determined by the underlying ferromagnetic polarization, manipulation of ferromagnetism would realize control of the Chern insulator (CI)/FCI states. Here, in this work, we demonstrate control of ferromagnetic polarization, and thus the CI and FCI states, by circularly polarized optical pumping in tMoTe 2 . At low excitation power, we achieve on-demand preparation of ferromagnetic polarization by optical training, that is, electrically tuning the system from non-ferromagnetic to desirable ferromagnetic states under helicity-selective optical pumping. With increased excitation power, we further realize direct optical switching of ferromagnetic polarization at a temperature far below the Curie temperature. Both optical training and direct switching are most effective near CI and FCI states, which we attribute to a gap-enhanced valley polarization of optically pumped holes. The magnetization can be dynamically switched by modulating the helicity of optical excitation. Spatially resolved measurements further demonstrate optical writing of ferromagnetic, and thus CI (or FCI) domains. Our work realizes precise optical control of a topological quantum many-body system with potential applications in topological spintronics, quantum memories and creation of exotic edge states by programmable patterning of integer and fractionally quantized anomalous Hall domains.

ferromagnetism↗
NASA NTRS2014

A Morphing Radiator for High-Turndown Thermal Control of Crewed Space Exploration Vehicles

Spacecraft designed for missions beyond low earth orbit (LEO) face a difficult thermal control challenge, particularly in the case of crewed vehicles where the thermal control system (TCS) must maintain a relatively constant internal environment temperature despite a vastly varying external thermal environment and despite heat rejection needs that are contrary to the potential of the environment. A thermal control system may be required to reject a higher heat load to warm environments and a lower heat load to cold environments, necessitating a relatively high turndown ratio. A modern thermal control system is capable of a turndown ratio of on the order of 12:1, but crew safety and environment compatibility have constrained these solutions to massive multi-loop fluid systems. This paper discusses the analysis of a unique radiator design that employs the behavior of shape memory alloys (SMAs) to vary the turndown of, and thus enable, a single-loop vehicle thermal control system for space exploration vehicles. This design, a morphing radiator, varies its shape in response to facesheet temperature to control view of space and primary surface emissivity. Because temperature dependence is inherent to SMA behavior, the design requires no accommodation for control, instrumentation, or power supply in order to operate. Thermal and radiation modeling of the morphing radiator predict a turndown ranging from 11.9:1 to 35:1 independent of TCS configuration. Coupled thermal-stress analyses predict that the desired morphing behavior of the concept is attainable. A system level mass analysis shows that by enabling a single loop architecture this design could reduce the TCS mass by between 139 kg and 225 kg. The concept has been demonstrated in proof-of-concept benchtop tests.

Cognata, Thomas J.↗
NASA NTRS2015

A Morphing Radiator for High-Turndown Thermal Control of Crewed Space Exploration Vehicles

Spacecraft designed for missions beyond low earth orbit (LEO) face a difficult thermal control challenge, particularly in the case of crewed vehicles where the thermal control system (TCS) must maintain a relatively constant internal environment temperature despite a vastly varying external thermal environment and despite heat rejection needs that are contrary to the potential of the environment. A thermal control system is in other words required to reject a higher heat load to warm environments and a lower heat load to cold environments, necessitating a quite high turndown ratio. A modern thermal control system is capable of a turndown ratio of on the order of 12:1, but for crew safety and environment compatibility these are massive multi-loop fluid systems. This paper discusses the analysis of a unique radiator design which employs the behavior of shape memory alloys (SMA) to vary the turndown of, and thus enable, a single-loop vehicle thermal control system for space exploration vehicles. This design, a morphing radiator, varies its shape in response to facesheet temperature to control view of space and primary surface emissivity. Because temperature dependence is inherent to SMA behavior, the design requires no accommodation for control, instrumentation, nor power supply in order to operate. Thermal and radiation modeling of the morphing radiator predict a turndown ranging from 11.9:1 to 35:1 independent of TCS configuration. Stress and deformation analyses predict the desired morphing behavior of the concept. A system level mass analysis shows that by enabling a single loop architecture this design could reduce the TCS mass by between 139 kg and 225 kg. The concept is demonstrated in proof-of-concept benchtop tests.

Cognata, Thomas J.↗
DOE OSTI2013

MICADO: Parallel implementation of a 2D-1D iterative algorithm for the 3D neutron transport problem in prismatic geometries

The large increase in computing power over the past few years now makes it possible to consider developing 3D full-core heterogeneous deterministic neutron transport solvers for reference calculations. Among all approaches presented in the literature, the method first introduced in [1] seems very promising. It consists in iterating over resolutions of 2D and ID MOC problems by taking advantage of prismatic geometries without introducing approximations of a low order operator such as diffusion. However, before developing a solver with all industrial options at EDF, several points needed to be clarified. In this work, we first prove the convergence of this iterative process, under some assumptions. We then present our high-performance, parallel implementation of this algorithm in the MICADO solver. Benchmarking the solver against the Takeda case shows that the 2D-1D coupling algorithm does not seem to affect the spatial convergence order of the MOC solver. As for performance issues, our study shows that even though the data distribution is suited to the 2D solver part, the efficiency of the ID part is sufficient to ensure a good parallel efficiency of the global algorithm. After this study, the main remaining difficulty implementation-wise is about the memory requirement of a vector used for initialization. An efficient acceleration operator will also need to be developed. (authors)

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Nanoscale magnetic Josephson junctions and superconductor/ferromagnet proximity effects for low-power spintronics

Competition between superconducting and ferromagnetic ordering at interfaces between ferromagnets (F) and superconductors (S) gives rise to several proximity effects such as odd-triplet superconductivity and spin-polarized supercurrents. A prominent example of an S/F proximity effect is the spin switch effect observed in S/F/N/F superconducting spin valve multilayers, in which the superconducting transition temperature T c is controlled by the angle Φ between the magnetic moments of the F layers separated by a nonmagnetic metallic spacer N. We carried out an experimental study of spin switch effect in Nb/Co/Cu/Co/CoO x nanowires measured as a function of bias current flowing in the plane of the layers. These measurements reveal an unexpected dependence of T c (Φ) on the bias current: T c (Φ) – T c (0) changes sign with increasing current bias. We attribute the origin of this bias dependence of the spin switch effect to a spin Hall current originating in Nb and flowing perpendicular to the plane of the multilayer, which suppresses T c of the multilayer. The bias dependence of spin switch effect can be important for hybrid F/S devices such as cryogenic memory for superconducting computers when device dimensions are scaled down to the nanometer length scale.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Resilience of the surface code to error bursts

Quantum error correction works effectively only if the error rate of gate operations is sufficiently low. However, some rare physical mechanisms can cause a temporary increase in the error rate that affects many qubits; examples include ionizing radiation in superconducting hardware and large deviations in the global control of atomic systems. We refer to such rare transient spikes in the gate error rate as error bursts. In this work, we investigate the resilience of the rotated surface code to generic error bursts. We assume that, after appropriate mitigation strategies, the spike in the error rate lasts for only a single syndrome-extraction cycle; we also assume that the enhanced error rate is uniform across the code block. Under these assumptions, and for a circuit-level depolarizing noise model, we perform Monte Carlo simulations to determine the regime in burst error rate and background error rate for which the memory time becomes arbitrarily long as the code block size grows. Our results indicate that suitable hardware mitigation methods combined with standard decoding methods may suffice to protect against transient error bursts in the rotated surface code.

Quantum error correction↗
DOE OSTI2025

G-Band Radar Demonstration for Microphysics Field Campaign Report

The G-Band Radar Demonstration for Microphysics (GRDM) campaign took place at the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE) from March 15 to April 30, 2024. This was a deployment of two of NASA’s Jet Propulsion Laboratory (JPL) radars and one radar from Brookhaven National Laboratory to demonstrate the utility of high-frequency millimeter-wave radars for remote sensing of stratocumulus microphysical properties. The radars were deployed on the Ellen Browning Scripps Memorial Pier alongside the AMF instruments (Figure 1). The radars include a Ka-band (35 GHz), W-band (94 GHz), and four G-band (158, 165, 174, and 240 GHz) channels. The 240 GHz and W-band channels provide complete Doppler spectra, which are useful for advanced analysis. The 158-175 GHz channels are sensitive to the water vapor profile and are useful for attenuation correction. These radars complement the high-sensitivity ARM KAZR. The goal of the deployment was to observe drizzling stratocumulus and demonstrate the capabilities of the multifrequency radar data set to constrain profiles of liquid water content and drizzle drop characteristic size. The data are still being analyzed. The methodology to derive the cloud and precipitation parameters will exploit differential attenuation and differential reflectivity between low-frequency (Ka-band) and high-frequency (G-band) channels. The method will also exploit the capability of the G-band observations to constrain the attenuation due to water vapor. These observations will quantify the capabilities and limitations of the emerging technology of G-band radars for constraint stratocumulus cloud microphysics, which are key to constraining aerosol-cloud-precipitation interactions and low-cloud climate feedback.

47 OTHER INSTRUMENTATION↗
DOE OSTI2012

High Temperature, High Pressure Devices for Zonal Isolation in Geothermal Wells

The U.S. Department of Energy is leading the development of alternative energy sources that will ensure the long-term energy independence of our nation. One key renewable resource being advanced is geothermal energy which offers an environmentally benign, reliable source of energy for the nation. To utilize this resource, water will be introduced into wells 3 to 10 km deep to create a geothermal reservoir. This approach is known as an Enhanced Geothermal System (EGS). The high temperatures and pressures at these depths have become a limiting factor in the development of this energy source. For example, reliable zonal isolation for high-temperature applications at high differential pressures is needed to conduct mini-fracs and other stress state diagnostics. Zonal isolation is essential for many EGS reservoir development activities. To date, the capability has not been sufficiently demonstrated to isolate sections of the wellbore to: 1) enable stimulation; and 2) seal off unwanted flow regions in unknown EGS completion schemes and high-temperature (>200°C) environments. In addition, packers and other zonal isolation tools are required to eliminate fluid loss, to help identify and mitigate short circuiting of flow from injectors to producers, and to target individual fractures or fracture networks for testing and validating reservoir models. General-purpose open-hole packers do not exist for geothermal environments, with the primary barrier being the poor stability of elastomeric seals at high temperature above 175°C. Experimental packer systems have been developed for geothermal environments but they currently only operate at low pressure, they are not retrievable, and they are not commercially available. The development of the high-temperature, high-pressure (HTHP) zonal isolation device would provide the geothermal community with the capability to conduct mini-fracs, eliminate fluid loss, to help identify and mitigate short circuiting of flow from injectors to producers, and to target individual fractures or fracture networks for testing and validating reservoir models. The goal of this program, therefore, was to develop and demonstrate reliable high-temperature high-pressure zonal isolation devices that are compatible with the high-temperature downhole environment anticipated for Enhanced Geothermal Systems. Over the course of this 3 year program, CTD designed and demonstrated a high temperature high pressure zonal isolation device. CTD has utilized its expertise in high-temperature materials, shape memory composites and foams, and deployment mechanisms for spacecraft and oil tools to develop a new class of HTHP zonal isolation devices for use in EGS. Specifically, the objective was to demonstrate the ability to isolate sections of an EGS wellbore to: 1) enable stimulation; and 2) seal off unwanted flow regions in unknown EGS completion schemes and high-temperature (>200°C) environments at temperatures upwards of 300°C. A concept for a high-temperature, high-pressure zonal isolation device was designed for use in creating circulation paths in environments where temperatures are in excess of 300°C and differential pressures of up to 10,000 psi are required to stimulate solid granite. This new zonal isolation device distributes the high-pressure differential through a significant length of high temperature, shape memory polymer composite material. The development of differential pressure is initiated by a thermally triggered actuation of a ‘structural seal’ that fills the cross section of the bore with the shape memory material. After this preliminary seal is made, differential pressure begins to build through the material as the seal forces the flow to pass through pores in the shape memory material. The shape memory material is compressed into place to react the force of the internal

58 GEOSCIENCES↗
DOE OSTI2022

Recent Advances toward Efficient Calculation of Higher Nuclear Derivatives in Quantum Chemistry

In this article, we provide an overview of state-of-the-art techniques that are being developed for efficient calculation of second and higher nuclear derivatives of quantum mechanical (QM) energy. Calculations of nuclear Hessians and anharmonic terms incur high costs and memory and scale poorly with system size. Three emerging classes of methods—machine learning (ML), automatic differentiation (AD), and matrix completion (MC)—have demonstrated promise in overcoming these challenges. We illustrate studies that employ unsupervised ML methods to reduce the need for multiple Hessian calculations in dynamics simulations and those that utilize supervised ML to construct approximate potential energy surfaces and estimate Hessians and anharmonic terms at reduced cost. By extension, if electronic structure operations could be written in a manner similar to functions underlying ML methods, rapid differentiation or AD routines can be employed to inexpensively calculate higher arbitrary-order derivatives. While ML approaches are typically black-box, we describe methods such as compressed sensing (CS) and MC, which explicitly leverage problem-specific mathematical properties of higher derivatives such as sparsity and low-rank, to complete higher derivative information using only a small, incomplete sample. The three classes of methods facilitate reliable predictions of observables ranging from infrared spectra to thermal conductivity and constitute a promising way forward in accurately capturing otherwise intractable higher-order responses of QM energy to nuclear perturbations.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗