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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A time-dependent momentum-resolved scattering approach to core-level spectroscopies

While new light sources allow for unprecedented resolution in experiments with X-rays, a theoretical understanding of the scattering cross-section is lacking. In the particular case of strongly correlated electron systems, numerical techniques are quite limited, since conventional approaches rely on calculating a response function (Kramers-Heisenberg formula) that is obtained from a perturbative analysis of scattering processes in the frequency domain. This requires a knowledge of a full set of eigenstates in order to account for all intermediate processes away from equilibrium, limiting the applicability to small tractable systems. In this work, we present an alternative paradigm, recasting the problem in the time domain and explicitly solving the time-dependent Schrödinger equation without the limitations of perturbation theory: a faithful simulation of the scattering processes taking place in actual experiments, including photons and core electrons. We show how this approach can yield the full time and momentum resolved Resonant Inelastic X-Ray Scattering (RIXS) spectrum of strongly interacting many-body systems. We demonstrate the formalism with an application to Mott insulating Hubbard chains using the time-dependent density matrix renormalization group method, which does not require a priory knowledge of the eigenstates and can solve very large systems with dozens of orbitals. This approach can readily be applied to systems out of equilibrium without modification and generalized to other spectroscopies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Quantum Monte Carlo calculations of electron scattering from 12 C in the short-time approximation

The short-time approximation is a method introduced to evaluate electroweak nuclear response for systems with A ≥ 12, extending the reach of first-principle many-body quantum Monte Carlo calculations. Using realistic two- and three-body nuclear interactions and consistent one- and two-body electromagnetic currents, we calculate longitudinal and transverse response densities and response functions of 12 C. Here, we compare the resulting cross sections with experimental data for electron-nucleus scattering, finding good agreement.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Crystal structure and magnetism of actinide oxides: a review

In actinide systems, the 5f electrons experience a uniquely delicate balance of effects and interactions having similar energy scales, which are often difficult to properly disentangle. This interplay of factors such as the dual nature of 5f-states, strong electronic correlations, and strong spin–orbit coupling results in electronically unusual and intriguing behavior such as multi-k antiferromagnetic ordering, multipolar ordering, Mott-physics, mixed valence configurations, and more. Despite the inherent allure of their exotic properties, the exploratory science of even the more basic, binary systems like the actinide oxides has been limited due to their toxicity, radioactivity, and reactivity. In this article, we provide an overview of the available synthesis techniques for selected binary actinide oxides, including the actinide dioxides, sesquioxides, and a selection of higher oxides. For these oxides, here we also review and evaluate the current state of knowledge of their crystal structures and magnetic properties. In many aspects, substantial knowledge gaps exist in the current body of research on actinide oxides related to understanding their electronic ground states. Bridging these gaps is vital for improving not only a fundamental understanding of these systems but also of future nuclear technologies. To this end, we note the experimental techniques and necessary future investigations which may aid in better elucidating the nature of these fascinating systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Initial in-orbit operation of the soft X-ray spectrometer Resolve onboard the X-ray imaging and spectroscopy mission satellite

The X-Ray Imaging and Spectroscopy Mission satellite was launched on September 6, 2023 (UT). Its Resolve instrument is a high-resolution X-ray spectrometer enabled by a microcalorimeter array thermally anchored to a 50-mK heat sink. Many sensitive, critical sub-systems comprise Resolve, including a multistage cryogenic cooling system, thin-film aperture filters, low-noise electronics, on-board signal processing, and several sources of X-rays for calibration. We summarize the initial on-orbit power-on and checkout of Resolve that commenced immediately after launch. Soon after launch, the cryocoolers were activated, and their operation was successfully established. On October 9, 2023, the first cycle of the adiabatic demagnetization refrigerator was carried out, bringing the sensors to their steady-state operational temperatures. Following this, the energy resolution at 5.9 keV was successfully measured. The energy scale of the system is highly sensitive to the thermal environment surrounding both the sensors and their analog electronics. Gain correction was performed using reference X-ray lines from onboard calibration sources. To optimize cooler frequency settings, noise spectra were collected across a range of frequencies, and the most suitable frequency pair was selected based on the in-orbit environment. During the final phase of the checkout, an attempt was made to open the gate valve, which is designed to protect the Dewar’s interior from external pressure during ground operations and launch. Unfortunately, this attempt was unsuccessful. As a result, the checkout process was temporarily paused, and a stable operational strategy was subsequently developed to enable Resolve to function effectively with the gate valve remaining closed.

X-ray micro-calorimeter↗
DOE OSTI2021

Networked HIL Simulation System for Modeling Large-scale Power Systems

This paper presents a network hardware-in-the-loop (HIL) simulation system for modeling large-scale power systems. Researchers have developed many HIL test systems for power systems in recent years. Those test systems can model both microsecond-level dynamic responses of power electronic systems and millisecond-level transients of transmission and distribution grids. By integrating individual HIL test systems into a network of HIL test systems, we can create large-scale power grid digital twins with flexible structures at required modeling resolution that fits for a wide range of system operating conditions. This will not only significantly reduce the need for field tests when developing new technologies but also greatly shorten the model development cycle. In this paper, we present a networked OPAL-RT based HIL test system for developing transmission-distribution coordinative Volt-VAR regulation technologies as an example to illustrate system setups, communication requirements among different HIL test systems, and connection mechanisms. Impacts of communication delays, information exchange cycles, and computing delays are illustrated. Simulation results show that the performance of a networked HIL test system is satisfactory.

digital twin, distribution system, co-simulation, ↗
DOE OSTI2025

Convergent Protocols for Computing Protein–Ligand Interaction Energies Using Fragment-Based Quantum Chemistry

Fragment-based quantum chemistry methods offer a way to sidestep the steep nonlinear scaling of electronic structure calculations so that large molecular systems can be investigated using high-level methods. Here, we use fragmentation to compute protein–ligand interaction energies in systems with several thousand atoms, using a new software platform for managing fragment-based calculations that implements a screened many-body expansion. Convergence tests using a minimal-basis semiempirical method (HF-3c) indicate that two-body calculations, with single-residue fragments and simple hydrogen caps, are sufficient to reproduce interaction energies obtained using conventional supramolecular electronic structure calculations, to within 1 kcal/mol at about 1% of the computational cost. We also demonstrate that the HF-3c results are illustrative of trends obtained with density functional theory in basis sets up to augmented quadruple-ζ quality. Strategic deployment of fragmentation facilitates the use of converged biomolecular model systems alongside high-quality electronic structure methods and basis sets, bringing ab initio quantum chemistry to systems of hitherto unimaginable size. This will be useful for generation of high-quality training data for machine learning applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Equation-of-motion internally contracted multireference unitary coupled-cluster theory

The accurate computation of excited states remains a challenge in electronic structure theory, especially for systems with a ground state that requires a multireference treatment. In this work, we introduce a novel equation-of-motion (EOM) extension of the internally contracted multireference unitary coupled-cluster framework (ic-MRUCC), termed EOM-ic-MRUCC. EOM-ic-MRUCC follows the transform-then-diagonalize approach, in analogy to its non-unitary counterpart. By employing a projective approach to optimize the ground state, the method retains additive separability and proper scaling with system size. We show that excitation energies are size-intensive if the EOM operator satisfies the “killer” and the projective conditions. Furthermore, we propose to represent changes in the reference state upon electron excitation via projected many-body operators that span the active orbitals and show that the EOM equations formulated in this way are invariant with respect to active orbital rotations. We test the EOM-ic-MRUCC method truncated to single and double excitations by computing the potential energy curves for several excited states of a BeH2 model system, the HF molecule, and water undergoing symmetric dissociation. Across these systems, our method delivers accurate excitation energies and potential energy curves within 5 mE h (∼0.14 eV) from full configuration interaction. Here, we find that truncating the Baker–Campbell–Hausdorff series to fourfold commutators contributes negligible errors (on the order of 10 −5 E h or less), offering a practical route to highly accurate excited-state calculations with reduced computational overhead.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Light‐driven catalysis with engineered enzymes and biomimetic systems

Abstract Efforts to drive catalytic reactions with light, inspired by natural processes like photosynthesis, have a long history and have seen significant recent growth. Successfully engineering systems using biomolecular and bioinspired catalysts to carry out light‐driven chemical reactions capitalizes on advantages offered from the fields of biocatalysis and photocatalysis. In particular, driving reactions under mild conditions and in water, in which enzymes are operative, using sunlight as a renewable energy source yield environmentally friendly systems. Furthermore, using enzymes and bioinspired systems can take advantage of the high efficiency and specificity of biocatalysts. There are many challenges to overcome to fully capitalize on the potential of light‐driven biocatalysis. In this mini‐review, we discuss examples of enzymes and engineered biomolecular catalysts that are activated via electron transfer from a photosensitizer in a photocatalytic system. We place an emphasis on selected forefront chemical reactions of high interest, including CH oxidation, proton reduction, water oxidation, CO 2 reduction, and N 2 reduction.

Edwards, Emily H.↗
DOE OSTI2025

PSEC5 Physical Verification

Ultra-Fast timing detectors, having a time resolution of 10pSec or less, are becoming increasingly important for many scientific disciplines, including High Energy Physics, Nuclear Physics, Medical Imaging and more. When developing ultra-fast detectors such as MCPs, LAPPDs, LGADs, SNSPDs, it is necessary to have access to a readout system that is low power, can support many channels and is cost effective. The PSEC5 chip was an application specific integrated circuit (ASIC) developed by the pioneering group of Prof. Henry Frisch at University of Chicago and micro electronic engineers at Fermi National Accelerator Laboratory. Three boards were designed, two to implement the readout system for an LAPPD and one to only characterize the PSEC1 chip. The main goal of the project shifted to setting up a testing environment to focus on the characterization of the chip. My student and I tested and characterized this ASIC using the third chip-on-board printed circuit board. Results show the successful fabrication and operation of some of the key building blocks and lead to the suggestions on modification for the second iteration of the chip.

Rico Aniles, H. D. [Unlisted]↗
DOE OSTI2023

Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory

With the growing reliance of modern supercomputers on accelerator-based architecture such a graphics processing units (GPUs), the development and optimization of electronic structure methods to exploit these massively parallel resources has become a recent priority. While significant strides have been made in the development GPU accelerated, distributed memory algorithms for many modern electronic structure methods, the primary focus of GPU development for Gaussian basis atomic orbital methods has been for shared memory systems with only a handful of examples pursing massive parallelism. Here in this work, we present a set of distributed memory algorithms for the evaluation of the Coulomb and exact exchange matrices for hybrid Kohn–Sham DFT with Gaussian basis sets via direct density-fitted (DF-J-Engine) and seminumerical (sn-K) methods, respectively. The absolute performance and strong scalability of the developed methods are demonstrated on systems ranging from a few hundred to over one thousand atoms using up to 128 NVIDIA A100 GPUs on the Perlmutter supercomputer.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2002

Wireless Temperature-Monitoring System

A relatively inexpensive instrumentation system that includes units that are connected to thermocouples and that are parts of a radio-communication network has been developed to enable monitoring of temperatures at multiple locations. Because there is no need to string wires or cables for communication, the system is well suited for monitoring temperatures at remote locations and for applications in which frequent changes of monitored or monitoring locations are needed. The system can also be adapted to monitoring of slowly varying physical quantities, other than temperature, that can be transduced by solid-state electronic sensors. electronic sensors. The system comprises any number of transmitting units and a single receiving unit. Each transmitting unit includes connections for as many as four external thermocouples, a signal-conditioning module, a control module, and a radio-communication module. The signal-conditioning module acts as an interface between the thermocouples and the rest of the transmitting unit and includes a built-in solid ambient temperature sensor that is in addition to the external thermocouples. The control module is a system-on-chip embedded processor that includes analog-to-digital converters, serial and parallel data ports, and an interface for local connection to an analog meter that is used during installation to verify correct operation. The radio-communication module contains a commercial spread-spectrum transceiver that operates in the 900-MHz industrial, scientific, and medical (ISM) frequency band. This transceiver transmits data to the receiving unit at a rate of 19,200 baud. The receiving unit includes a transceiver like that of a transmitting unit, plus a control module that contains a system-on-chip processor that includes serial data port for output to a computer that runs monitoring and/or control software, a parallel data port for output to a printer, and a seven-segment light-emitting-diode display. Each transmitting unit is battery-powered and can operate for at least seven days continuously while reporting temperatures every half hour. The receiving unit is powered by a wall-mounted transformer source. The receiving unit responds to each transmitting unit and reports the readings of each of the four thermocouples and of the ambient-temperature sensor of the transmitting unit. The end-to-end accuracy of the system is plus or minus 0.2 C over the temperature range from 0 to 100 C. The radio-communication range between the receiving and transmitting units is approximately equal to 0.5 mile (approximately equal to 0.8 km).

Solano, Wanda↗
NASA NTRS1972

Modularized instrument system for turbojet engine test facilities

A modular instrument system is being developed to handle the many data channels encountered in turbojet engine testing. Each module contains a group of transducers and all the signal conditioning multiplexing, and digitizing electronics necessary for direct interface with a digital computer. The digital interface within each module is the same for all modules; in addition, each module provides a controlled environment for its contents. A minicomputer in the control room gathers the data, performs on-line calculation and display, and interfaces with a shared recording and computing system. The advantages of this system are: (1) reduced manpower for system installation, setup, and checkout; (2) standardized equipment interfaces; (3) increased reliability through automatic system testing and minimization of manual adjustments; and (4) reduced cost through minimization of wiring and simplification of control room display.

Nieberding, W. C.↗
DOE OSTI2023

Robustness of electronic screening effects in electron spectroscopies: Example of V 2 O 5

In bulk and low-dimensional extended systems, the screening of excitations by the electron cloud is a key feature governing spectroscopic properties. Widely used computational approaches, especially in the framework of many-body perturbation theory, such as the GW approximation and the resulting approximate Bethe-Salpeter equation, are explicitly formulated in terms of the screened Coulomb interaction. In the present work, we explore the effect of screening in absorption and electron energy loss spectroscopy, concentrating on the effect of local distortions on the screening and elucidating the resulting changes in the various spectra. Using the layered bulk oxide V 2 O 5 as prototype material, we show in which way local distortions affect the screening, and in which way changes in the screening impact electron energy loss and absorption spectra including excitons. We highlight cancellations that make many-body effects in the spectra very robust with respect to structural modifications, while the band structure undergoes significant changes and the nature of the excitations may also be affected. Here, this yields insight concerning the structure-properties relations that are crucial for the use of V 2 O 5 as energy storage material, and more generally, that may be used to optimize the analysis and the calculation of electronic spectra in complex materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2005

Command Generation and Control of Momentum Exchange Electrodynamic Reboost Tethered Satellite

The research completed for this NASA Graduate Student Research Program Fellowship sought to enhance the current state-of-the-art dynamic models and control laws for Momentum Exchange Electrodynamic Reboost satellite systems by utilizing command generation, specifically Input Shaping. The precise control of tethered spacecraft with flexible appendages is extremely difficult. The complexity is magnified many times when the satellite must interact with other satellites as in a momentum exchange via a tether. The Momentum Exchange Electronic Reboost Tether (MXER) concept encapsulates all of these challenging tasks [l]. Input Shaping is a command generation technique that allows flexible spacecraft to move without inducing residual vibration [2], limit transient deflection [3] and utilize fuel-efficient actuation [4]. Input shaping is implemented by convolving a sequence of impulses, known as the input shaper, with a desired system command to produce a shaped input that is then used to drive the system. This process is demonstrated in Figure 1. The shaped command is then use to drive the system without residual vibration while meeting many other performance specifications. The completed work developed tether control algorithms for retrieval. A simple model of the tether response has been developed and command shaping was implemented to minimize unwanted dynamics. A model of a flexible electrodynamic tether has been developed to investigate the tether s response during reboost. Command shaping techniques have been developed to eliminate the tether oscillations and reduce the tether s deflection to pre-specified levels during reboost. Additionally, a model for the spin-up of a tethered system was developed. This model was used in determining the parameters for optimization the resulting angular velocity.

Robertson, Michael J.↗
DOE OSTI2023

Multiscale Ecosystem for solving Maxwell-Schrodinger equations of open quantum systems (OpenMS)

Light-matter interactions play an important role in many branches of physics, chemistry, energy, and materials science. In the strong coupling regime, light-matter interactions are able to tune the materials properties via the formation of new quasiparticles, such as plasmons and polaritons. However, theoretical and numerical modeling of the light-matter interaction-mediated processes remain a big challenge because light-matter interactions are fundamentally multiscale and multiphysics problems involving multiple interactions between electrons, nuclei, and photons at different time/length scales. In the current community, light-matter interactions were treated at different levels of theoretical complexity in quantum chemistry and quantum optics. In quantum optics or quantum photonics, the matter is usually simplified as a few-level system, and the light is treated quantum-mechanically. On the other hand, quantum chemistry explores first-principles methods, including both single-particle and many-body-based techniques, to describe the electronic properties of matter in detail. However, light is usually prescribed as a classical electromagnetic field, and the light-matter interaction is taken into account as an external potential via classical approximations. This software is designed to fill current modeling shortcomings by delivering a first-ever scalable multiscale platform for simulating light-matter interactions in realistic electromagnetic environments. The software solves Maxwell and Schrodinger equations self-consistent on the heterogeneous platforms. It implements HF/DFT, TDDFT, and coupled-cluster counterparts for light-matter interactions and adopts modular programming to offload massively parallel algorithms on a large number of CPU/GPUs.

Zhang, Yu↗
DOE OSTI2022

Electron and Electron-Nuclear Dynamics of Open Quantum Subsystems

Leveraging an open-subsystem formulation of Density Functional Theory (DFT) we aim at describing periodic and molecular systems alike, including their electronic and nuclear dynamics. Subsystem DFT enables first principles simulations to approach realistic time- and length-scales, and most importantly sheds light on the dynamical behavior of complex systems. Taking subsystem DFT to the time domain allows us to inspect the electron dynamics of condensed-phase systems in real time. In liquids and interfaces, we observe all the relevant regimes proper of non-Markovian open quantum system dynamics, such as electronic energy transfer, and screening. In addition, the ab-initio modeling of system-bath interactions brought us to observe and justify the holographic time-dependent electron density theorem. Contrary to interactions between molecular (finite) systems, when molecules interact with metal or semiconductor surfaces the electron dynamics is strongly non-Markovian with dramatic repercussions to the molecule’s response to external perturbations. Metals and semiconductors typically have large polarizabilities, and even in a regime of low coupling their effect on impinging molecular species is significant–line broadening, peak shift, and intensity borrowing are observed, characterized, and explained in terms of inter-subsystem dynamical interactions and a many-body decomposition of the system’s density-density response function in a way that transcends the canons of Fermi Golden Rule.

33 ADVANCED PROPULSION SYSTEMS↗
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↗