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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

All-digital Sensor System for Distributed Downhole Pressure Monitoring in Unconventional Fields

This project developed and validated (through field tests) a new low-cost all-digital pressure sensing technology for in situ distributed downhole pressure monitoring in unconventional oil and gas (UOG) fields. The all-digital sensing technology uses a built-in non-electric analog-to-digital converter (ADC) to transform the pressure information into a combination of binary (ON/OFF) states. As such, the system does not need downhole electronics for signal conditioning and telemetry. The all-digital sensors can be remotely logged over a long distance, and many sensors can be multiplexed for distributed sensing. Based on a review of unconventional wells in the Lower 48 states, the specification of the sensor is to measure pressure up to 69 MPa (10,000 psi) and temperature up to 250°C. A sensor with a helical bourdon sensing element and a digital signal decoder of 50 mm diameter and 109 mm length was constructed. The helical bourdon sensing element was made of 304L stainless steel and filled with motor oil. The digital converter was made up of 8 digital reading pads constructed of high-temperature epoxy with conductive inserts made of stainless steel. The sensor had a linear response to pressure with an accuracy of 0.14 MPa (20 psi). To withstand the high pressure, the sensor was enclosed in a stainless-steel pressure housing with a wall thickness of 5.5 mm, a diameter of 73 mm, and a length of 724 mm. In the laboratory tests, the sensor exhibited no temperature-related effects on the results. The sensor did not show drift over a 14-day test period at elevated pressure. A field test was conducted where the sensor was deployed in a test wellbore at the Quest drilling test facility to a depth of 0 feet over three weeks. The sensor was attached to the production rods, along with a downhole reference sensor of PPS27 type, which is a permanent downhole monitoring system. During the testing phase, the test well annular blow-out preventer was closed, and the well was pressurized at the surface to 11 MPa (1600 psi). The sensor read the elevated bottom hole pressure of 1500 psi. A multiplexing unit was created for the sensor to deploy multiple sensors on one data transmission line in a distributed approach. The multiplexing unit was tested in a simulated environment of 3048 m (10,000 ft) with five sensors distributed. The sensors were pressurized at different intervals. The multiplexed sensors recorded the correct pressure, and the multiplexing did not interfere with the readings. The proposed concept of an all-digital pressure sensor for harsh downhole environments was designed, manufactured, and tested in the laboratory and tested at the field to a up to 69 MPa and 250°C. This technology has high-temperature tolerance and has potential in downhole areas outside oil and gas, such as carbon capture and storage (CCS) and geothermal wells. The sensor concept has been proven in this project, but to create a commercially viable product, manufacturing a sensor with a smaller diameter needs to be performed.

02 PETROLEUM↗
DOE OSTI2022

Hydrogen bond arrangements in (H 2 O) 20, 24, 28 clathrate hydrate cages: Optimization and many-body analysis

Here we provide a detailed study of hydrogen bonding arrangements, relative stability, residual entropy, and an analysis of the many-body effects in the (H 2 O) 20 (D-cage), (H 2 O) 24 (T-cage), and (H 2 O) 28 (H-cage) hollow cages making up structures I (sI) and II (sII) of clathrate hydrate lattices. Based on the enumeration of the possible hydrogen bonding networks for a fixed oxygen atom scaffold, the residual entropy (S 0 ) of these three gas phase cages was estimated at 0.754 82, 0.754 44, and 0.754 17 · Nk b , where N is the number of molecules and k b is Boltzmann’s constant. A previously identified descriptor of enhanced stability based on the relative arrangement and connectivity of nearest-neighbor fragments on the polyhedral water cluster [strong-weak-effective-bond model] also applies to the larger hollow cages. The three cages contain a maximum of 7, 9, and 11 such preferable arrangements of trans nearest dimer pairs with one “free” OH bond on the donor molecule (t1d dimers). The Many-Body Expansion (MBE) up to the 4-body suggests that the many-body terms vary nearly linearly with the cluster binding energy. Using a hierarchical approach of screening the relative stability of networks starting from optimizations with the TIP4P, TTM2.1-F, and MB-pol classical potentials, subsequently refining at more accurate levels of electronic structure theory (DFT and MP2), and finally correcting for zero-point energy, we were able to identify a group of four low-lying isomers of the (H 2 O) 24 T-cage, two of which are antisymmetric and the other two form a pair of antipode configurations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Assessing the Technical Potential of Fast Frequency Response in Grid-Supportive Loads

Fast frequency response (FFR) is a critical tool for grid operators to manage contingency events in low-inertia systems. While large generators and loads are more commonly used, many smaller end use loads, in aggregate, can provide FFR across a large system. This work considers the technical potential of power electronics-based loads for autonomous FFR in low-inertia grids. We consider multiple factors that might influence the impact of FFR for various end use loads, with a focus on residential loads.

ENERGY PLANNING, POLICY, AND ECONOMY,POWER TRANSMI↗
DOE OSTI2025

Green’s Function Perspective on the Nonlinear Density Response of Quantum Many-Body Systems

We derive equations of motion for higher order density response functions using the theory of thermodynamic Green’s functions. We also derive expressions for the higher order generalized dielectric functions and polarization functions. Moreover, we relate higher order response functions and higher order collision integrals within the Martin–Schwinger hierarchy. We expect our results to be highly relevant to the study of a variety of quantum many-body systems such as matter under extreme temperatures, densities, and pressures.

Density Functional Theory↗
DOE OSTI2022

Spin transport modified by magnetic order

Spintronics has developed over the years from initially generating spin-polarized charge currents from exchange interaction in ferromagnets, into a more general concept, where electronic spin current can be generated and manipulated by spin–orbit interactions and in addition magnonic spin currents can occur in magnetically ordered materials even if they are insulating. Thus the interplay between spin transport and magnetic order has been a very active research field, which has developed many new ideas, such as thermal spin transport and electronic spin currents with unusual symmetries generated by magnetically ordered materials. This article discusses a few selected examples in order to illustrate some of the complexities that can be encountered in these systems. A particular focus is on the contributions from Chia-Ling Chien and his research group, who often explored many of the topics at the forefront of spintronics research, while critically examining unproven assumptions made by other researchers in the field.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Tunable Laser-Plasma Amplifier (Final Report)

Exploration at the laser intensity frontier has always offered new avenues for physics and reaching beyond this frontier is a grand challenge. Present-day petawatt-class lasers provide focused intensities on target of 10 22 W/cm 2 , corresponding to electric fields of 200 TV/m, while laser-plasma amplification opens a route for focused intensities well above 10 23 W/cm 2 . Intensities in this range provide the ability to test quantum electrodynamics in the unexplored low-energy, strong-field regime where signatures for new physics may arise. The behavior of matter under such extraordinary conditions is a rich and fascinating subject, not only in its own right in fundamental plasma physics, but for the many potential applications that promise to enrich the natural sciences in the future, including compact electron-beam, ion-beam particle accelerators, and ultra-bright X-ray sources. Although laser systems are now under construction internationally to access intensities of 10 23 W/cm 2 , the current technologies used appear to be fundamentally limited to these intensities. The realization of intensities beyond 10 23 W/cm 2 using parametric amplification in plasmas promises a breakthrough in high-energy density physics. Parametric amplification using Raman scattering in a plasma could provide the enabling technology for the generation of ultra-high-power laser pulses, but a more complete understanding of the nonlinear optics of plasmas is required. There is a significant gap in well-diagnosed laser-plasma instability studies of nonlinear plasma-wave phenomena, which are critical to understand for future laser-plasma devices. To achieve an efficient laser-plasma amplifier, plasma waves must be driven to large amplitude where significant energy can be rapidly transferred from the pump to the seed over the pulse duration of the seed. Simulations suggest that this nonlinear pump depletion regime can be achieved in the “pi-pulse” amplification regime. While simulations show this optimal regime with efficient amplification, it has remained elusive in experiments and there is a growing consensus within the community that thermal effects and pump beam limitations prevent laser-plasma amplifiers from progressing through the linear regime into the nonlinear pump depletion regime. Previous experiments have been significantly limited by the laser power available at the necessary wavelengths for the seed laser; therefore, the amplification is required to start in the linear regime where it is sensitive to many deleterious effects. The enabling technology (currently unique to plasma-wave amplification in the world) at the University of Rochester is the ability to provide a seed pulse with sufficient power (4 mJ/100 fs seed) to immediately drive nonlinear plasma waves into the pi-pulse regime and to tune its wavelength to optimize the efficiency of energy transfer. This in combination with the state-of-the-art OMEGA heater beams providing multiple kilojoules in a nanosecond to sufficiently heat the plasma make this system distinct from previous studies. These heater beams will provide, for the first time in Raman amplification studies, a homogeneous electron temperature high enough to prevent pump beam propagation issues that have plagued previous experiments. These systems will provide a platform for driving electron-plasma waves into the nonlinear regime where pump depletion and pulse shortening are predicted to lead to high amplification efficiencies (>30%). The Team has made significant progress through prior support from DOE Fusion Energy Sciences [DOE Office of Science Award Number DE-SC0016253 (2016-2022)]. This includes twenty-two peer-reviewed manuscripts, one patent, ten contributed talks presented at international conferences, and research that was highlighted as invited talks at fifteen international conferences. The broader impacts of this research are evident in the support of early career scientists, two Ph.D. theses, four current graduate students, a Masters Project, two undergraduate researchers, and an underrepresented minority student hired through the California Alliance for Minority Participation who now works as a Research Engineer in the group. This research met all of the funded research objectives and the highlights from primary Raman amplification thrust of this work are discussed below and form the foundation for the proposed research.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

A generic method for interfacing IEDs using low voltage interfaces to real-time simulators with hardware in the loop

This study presents an interface method (IM) to interconnect real-time simulators (RTSs) without amplifiers for different intelligent electronic devices (IEDs), such as protective relays, smart meters, and other devices. It is a significant topic for the power systems protection community because there are many protection devices with different requirements. These protection devices have pinouts that measure bus voltages/currents and breaker pole states and generate trip/close pulse signals. Most of the emulation test beds with RTSs and HIL need amplifiers to connect IEDs from different product manufacturers because the low-voltage interface levels are not available in some instruction manuals. Additionally, commercial amplifiers have cutoff frequency limitations and have an excessive cost when several IEDs are wired onto test beds. Then, the validation of protection and control systems with RTSs and IEDs in the loop from different vendors without amplifiers results in an unfeasible alternative. In this paper, the IM was based on using an interface box, power source, and RTS to identify IED inputs/outputs. Here, the sequence to recognize IED pinouts and calculate the current/voltage scaling factors is described. The IM was validated satisfactorily with RTS and a protection device (with unknown pinouts) in the loop.

42 ENGINEERING↗
DOE OSTI2021

ATLAS toward the High Luminosity era: challenges on electronic systems

To maximize the physics reach, the Large Hadron Collider (LHC) plans to increase its instantaneous luminosity to $7.5×10^{34} cm^{-2} s^{-1}$ and deliver $3 - 4 ab^{-1}$ of data at a center-of-mass energy of 14 TeV. To profit from this high-luminosity LHC operation with a pile-up up to 200 inelastic collisions per bunch crossing, performance of the ATLAS detector needs to be maintained and in many systems, improved. The upgraded detector will have an unprecedented output data rate of up to 200 TB/s. Real-time processing of this large data volume in a short time period is extremely challenging. New sets of both front-end and back-end electronics are required for all sub-detectors. The large number of detector channels, huge volumes of input and output data, short time available to process and transmit data, harsh radiation environment, and the need of low power consumption all impose great challenges on the designs of electronic systems.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Real-space Green's function approach for intrinsic losses in x-ray spectra

Intrinsic inelastic losses in x-ray spectra originate from excitations in an interacting electron system due to a suddenly created core-hole. These losses characterize the features observed in x-ray photoemission spectra (XPS), as well as many-body effects such as satellites and edge-singularities in x-ray absorption spectra (XAS). However, they are usually neglected in practical calculations. As shown by Langreth these losses can be treated within linear response in terms of a cumulant Green's function in momentum space. Here we present a complementary ab initio real-space Green's function generalization of the Langreth cumulant in terms of the dynamically screened core-hole interaction W c (ω) and the independent particle response function. Here we find that the cumulant kernel β⁡(ω) is analogous to XAS, but with the transition operator replaced by the core-hole potential with monopole selection rules. The behavior reflects the analytic structure of the loss function, with peaks near the zeros of the dielectric function, consistent with delocalized quasiboson excitations. The approach simplifies when W c (ω) is localized and spherically symmetric. In conclusion, illustrative results and comparisons are presented for the electron gas, sodium, and some early transition metal compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Identifying Band Inversions in Topological Materials Using Diffusion Monte Carlo

Topological insulators are characterized by insulating bulk states and robust metallic surface states. Band inversion is a hallmark of topological insulators. At time-reversal invariant points in the Brillouin zone, spin–orbit coupling (SOC) induces a swapping of orbital character at the bulk band edges. Reliably detecting band inversion in solid-state systems with many-body methods would aid in identifying possible candidates for spintronics and quantum computing applications and improve our understanding of the physics behind topologically nontrivial systems. Density functional theory (DFT) methods are a well-established means of investigating these interesting materials due to their favorable balance of computational cost and accuracy but often struggle to accurately model the electron–electron correlations present in the many materials containing heavier elements. In this work, we develop a novel method to detect band inversion within continuum quantum Monte Carlo (QMC) methods that can accurately treat the electron correlation and spin–orbit coupling that are crucial to the physics of topological insulators. Our approach applies a momentum-space-resolved atomic population analysis throughout the first Brillouin zone utilizing the Löwdin method and the one-body reduced density matrix produced with diffusion Monte Carlo (DMC). We integrate this method into QMCPACK, an open source ab initio QMC package, so that these ground-state methods can be used to complement experimental studies and validate prior DFT work on predicting the band structures of correlated topological insulators. Here, we demonstrate this new technique on the topological insulator bismuth telluride, which displays band inversion between its Bi-p and Te-p states at the Γ-point. We show an increase in charge on the bismuth-p orbital and a decrease in charge on the tellurium-p orbital when comparing band structures with and without SOC. Additionally, we use our method to compare the degree of band inversion present in monolayer Bi 2 Te 3 , which has no interlayer van der Waals interactions, to that seen in the bilayer and bulk. The method presented here will enable future many-body studies of band inversion that can shed light on the delicate interplay between correlation and topology in correlated topological materials.

Band structure↗
DOE OSTI2022

Ionic Modulation at the LaAlO 3 /KTaO 3 Interface for Extreme High-Mobility Two-Dimensional Electron Gas

Due to the coexistence of many emergent phenomena, including 2D superconductivity and a large Rashba spin-orbit coupling, 5d transition metal oxides-based two-dimensional electron systems (2DESs) have been prospected as one of the potential intrants for modern electronics. However, despite the lighter electron mass, the mobility of carriers, a key requisite for high-performance devices, in 5d-oxides devices remains far behind their 3d-oxides analogs. The carriers’ mobility in these oxides is significantly hampered by the inevitable presence of defects. Here, in this study, very high mobility (≈22 650 cm 2 V –1 s –1 ) of 5d-2DES confined at the LaAlO 3 /KTaO 3 interface is reported. The high mobility, which is beyond the values observed in SrTiO 3 2DESs in the same carrier-density range, is achieved using the ionic-liquid gating at room temperature. The authors postulate that the ionic-liquid gating affects the oxygen vacancies and efficiently reduces any disorder at the interface. Investigating density and mobility in a broad range of back-gate voltage, the authors reveal that the mobility follows the power-law µ ∝ n 1.2 , indicating the very high quality of ionic-liquid-gated LaAlO 3 /KTaO 3 devices, consistent with the postulate. Furthermore, the analysis of the quantum oscillations confirms that the high-mobility electrons occupy the electronic sub-bands emerging from the Ta:5d orbitals of KTaO 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2021

Nonlinear Optical Microscopy with Ultralow Quantum Light

Nonlinear optical (NLO) microscopy relies on multiple light–matter interactions to provide unique contrast mechanisms and imaging capabilities that are inaccessible to traditional linear optical imaging approaches, making them versatile tools to understand a wide range of complex systems. However, the strong excitation fields that are necessary to drive higher-order optical processes efficiently are often responsible for photobleaching, photodegradation, and interruption in many systems of interest. This is especially true for imaging living biological samples over prolonged periods of time or in accessing intrinsic dynamics of electronic excited-state processes in spatially heterogeneous materials. This perspective outlines some of the key limitations of two NLO imaging modalities implemented in our lab and highlights the unique potential afforded by the quantum properties of light, especially entangled two-photon absorption based NLO spectroscopy and microscopy. Here, we further review some of the recent exciting advances in this emerging filed and highlight some major challenges facing the realization of quantum-light-enabled NLO imaging modalities.

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

Physical discovery in representation learning via conditioning on prior knowledge

Recent advances in electron, scanning probe, optical, and chemical imaging and spectroscopy yield bespoke data sets containing the information of structure and functionality of complex systems. In many cases, the resulting data sets are underpinned by low-dimensional simple representations encoding the factors of variability within the data. The representation learning methods seek to discover these factors of variability, ideally further connecting them with relevant physical mechanisms. However, generally, the task of identifying the latent variables corresponding to actual physical mechanisms is extremely complex. Here, we present an empirical study of an approach based on conditioning the data on the known (continuous) physical parameters and systematically compare it with the previously introduced approach based on the invariant variational autoencoders. The conditional variational autoencoder (cVAE) approach does not rely on the existence of the invariant transforms and hence allows for much greater flexibility and applicability. Interestingly, cVAE allows for limited extrapolation outside of the original domain of the conditional variable. However, this extrapolation is limited compared to the cases when true physical mechanisms are known, and the physical factor of variability can be disentangled in full. We further show that introducing the known conditioning results in the simplification of the latent distribution if the conditioning vector is correlated with the factor of variability in the data, thus allowing us to separate relevant physical factors. We initially demonstrate this approach using 1D and 2D examples on a synthetic data set and then extend it to the analysis of experimental data on ferroelectric domain dynamics visualized via piezoresponse force microscopy.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Capturing electronic decoherence in quantum-classical dynamics using the ring-polymer-surface-hopping–density-matrix approach

Simulations of coupled electronic and nuclear dynamics in molecules can be quite challenging due to the involved interplay of the many degrees of freedom. Because a full quantum treatment of both electrons and nuclei is computationally very demanding, it is generally restricted to model systems or rather small molecules and short timescales. Mixed quantum-classical dynamics methods such as Tully's fewest switches surface hopping (FSSH) can be used to overcome this limitation. However, FSSH is known to poorly describe electronic coherences and decoherence phenomena. Here, we present an approach that combines FSSH with ring-polymer molecular dynamics (RPMD) in a specific way that aims to alleviate the coherence problem. Termed the ring-polymer-surface-hopping–density-matrix approach, this method uses an electronic density-matrix formulation to calculate surface hopping rates. Additionally, this incorporates decoherence effects into FSSH in a natural way by taking into account the spatial spreading of the ring polymer that mimics the width of a nuclear wave packet in each RPMD trajectory. By applying our method to Tully's one-dimensional model system, we demonstrate that this method captures a crucial decoherence mechanism that is missing in FSSH. Furthermore, our method turns out to be superior at describing electronic coherences compared with earlier attempts at combining RPMD and FSSH.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Topological Green’s Function Zeros in an Exactly Solved Model and Beyond

The interplay of topological electronic band structures and strong interparticle interactions provides a promising path towards the constructive design of robust, long-range entangled many-body systems. As a prototype for such systems, we here study an exactly integrable, local model for a fractionalized topological insulator. Using a controlled perturbation theory about this limit, we demonstrate the existence of topological bands of zeros in the exact fermionic Green’s function and show that in this model they do affect the topological invariant of the system, but not the quantized transport response. Close to (but prior to) the Higgs transition signaling the breakdown of fractionalization, the topological bands of zeros acquire a finite “lifetime.” We also discuss the appearance of edge states and edge zeros at real space domain walls separating different phases of the system. This model provides a fertile ground for controlled studies of the phenomenology of Green’s function zeros and the underlying exactly solvable lattice gauge theory illustrates the synergetic cross pollination between solid-state theory, high-energy physics, and quantum information science.

Bollmann, Steffen↗
DOE OSTI2026

Peptide‐Induced Ferroelectricity in Charge‐Transfer Supramolecular Materials

Organic ferroelectrics are of great interest in sustainable energy conversion, information storage, flexible electronics, and potential biomedical applications as soft implants, among many other applications. Despite their broad potential, the development of organic ferroelectrics has remained limited, with only a few known examples in solid-state systems, primarily due to the lack of well-established design strategies compared to inorganic systems. Bio-inspired supramolecular chemistry offers a path to create functional nanostructures that are water-processable and biocompatible. We report here on supramolecular charge transfer (CT) systems in which peptides are covalently linked to dyads of electron-donating and electron-accepting moieties, creating amphiphiles that self-assemble into nanoscale ribbons in water. The peptide chirality-induced symmetry breaking in these crystalline nanostructures not only results in second harmonic activity but also generates ferroelectric behavior across multiple CT systems, demonstrating a versatile supramolecular approach to the design of new organic ferroelectrics. Furthermore, culturing primary neuron cells on coatings of the ferroelectric materials promoted axonal growth and enhanced action potentials, indicating improved neuronal maturity facilitated by the polar structure of the ferroelectric nanomaterials. The supramolecular strategy used here holds promise to create new water-processable ferroelectric biomaterials, opening avenues for innovative applications in cell charge transfer, neuronal axon growth, peptide symmetry breaking, self-assembling peptides, supramolecular ferroelectrics, proliferation, and bioelectronics.

charge transfer↗