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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 487 records · Page 27

All sources NASA NTRS DOE OSTI

DOE OSTI2023

Accelerating engineered microbe optimization through machine learning and multi-omics datasets

This project demonstrated the use of a combination of multi-omics data with deep learning and a high-throughput Design- Build-Test-Learn (DBTL) cycle to improve the production of malonic acid, a versatile product with a large market. The project leveraged the unique capabilities of both Lygos and the Agile BioFoundry (ABF): Lygos provided its expertise efficiently designing, building, and cultivating P. kudriavzevii strains; LBNL, PNNL, and NTESS provided multi-omics analysis in the Test phase, LBNL provided machine learning techniques in the Learn phase to analyze the -omics datasets and make recommendations so as to increase malonic acid production in the next DBTL cycle. This project is the first to use large amounts of multi-omics time-series data to feed deep learning models, creating around 80,000 data points in a single DBTL cycle. This project has 1) demonstrated the utility of combining deep learning and multi-omics data sets by improving the production of malonic acid two fold, 2) created a large time-series datasets to be released publicly for external development of new machine learning algorithms, and 3) shown that supply chain problems, strain building bottlenecks, and adaptation times for new ML approaches are key obstacles for fast DBTL cycle times.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

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

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

42 ENGINEERING↗

DOE OSTI2020

Centroidal Voronoi tessellation based methods for optimal rain gauge location prediction

With more satellite and model precipitation data becoming available, new analytical methods are needed that can take advantage of emerging data patterns to make well informed predictions in many hydrological applications. Herein we propose a new strategy where we extract precipitation variability patterns and use correlation map to build the resulting density map that serves as an input to centroidal Voronoi tessellation construction that optimizes placement of precipitation gauges. We provide results of numerical experiments based on the data from the Alto-Adige region in Northern Italy and Oklahoma and compare them against actual gauge locations. This method provides an automated way for choosing new gauge locations and can be generalized to include physical constraints and to tackle other types of resource allocation problems.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Broadband impedance modeling and single bunch instabilities estimations of the advanced light source upgrade project

We report the Advanced Light Source Upgrade (ALS-U) is a 4th generation diffraction-limited soft x-ray radiation source, consisting of a new accumulator ring (AR) and a new storage ring (SR). In both rings coupling-impedance driven instabilities need careful evaluation to ensure meeting the machine’s high-performance goals. This paper presents the workflow followed in building the impedance models and the beam-stability analysis based on those models. We follow the commonly accepted approach of separating the resistive-wall and the geometric parts of the impedance; the former is obtained by analytical formulas, the latter by numerical electro-magnetic codes (primarily CST Studio software) with perfectly-conducting boundary conditions. Impedance budgets are established and pseudo-Green functions calculated to be used in beam dynamics studies. We also present various ways to cross-check simulation results for reliable impedance modeling. Finally, the crucial single-bunch instability current thresholds for various operation modes are determined and discussed.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2021

Dynamics of voltage-driven oscillating insulator-metal transitions

Recent experiments demonstrated emerging alternating insulator and metal phases in Mott insulators actuated by a direct bias voltage, leading to oscillating voltage outputs with characteristic frequencies. Here, we develop a physics-based nonequilibrium model to describe the dynamics of oscillating insulator-metal phase transitions and experimentally validate it using a VO 2 device as a prototype. The oscillation frequency is shown to scale monotonically with the bias voltage and series resistance and terminate abruptly at lower and upper device-dependent limits, which are dictated by the nonequilibrium carrier dynamics. Here, we derive an approximate analytical expression for the dependence of the frequency on the device operating parameters, which yields a fundamental limit to the frequency and may be utilized to provide guidance to potential applications of insulator-metal transition materials as building blocks of brain-inspired non-von Neumann computers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Changes in polarization dictate necessary approximations for modeling electronic deexcitation intensity: Application to x-ray emission

Accurate simulation of electronic excitations and deexcitations are critical for complementing complex spectroscopic experiments and can provide validation to theoretical approaches. Here, using a generalized framework, we contrast the accuracy and validity of orbital-constrained and linear-response approaches that build upon Kohn-Sham density functional theory (DFT) to simulate emission spectra of electronic origin and propose an efficient approximation, named many-body x-ray emission spectroscopy or MBXES, for simulating such processes. We show analytically as well as with computed examples that for electronic (de)excitation leading to an appreciable change in polarization (i.e., density rearrangement), the adiabatic approximation in a response-based formalism will be inadequate for the calculation of oscillator strength. Thus, such a change (e.g., in the net electrostatic dipole moment of a finite system) can be used as a metric for evaluating the applicability of the adiabatic response-based approach and can be particularly valuable in x-ray emission spectroscopy. On the other hand, MBXES, the flexible method introduced in this paper, can compute oscillator strengths accurately at a much lower computational expense on the basis of two DFT-based self-consistent field calculations. Using illustrative examples of emission spectra, the efficacy of the MBXES method is demonstrated by comparison with its parent theory, orbital-optimized DFT, and with experiments.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1984

Millimeter wave transmission systems and related devices

A survey was made of the state-of-the-art in millimeter (20 GHz to 300 GHz) wave transmission systems and related devices. The survey includes summaries of analytical studies and theoretical results that were obtained for various transmission line structures. This material was supplemented by further analysis where appropriate. The transmission line structures are evaluated in terms of electrical performance, ease of manufacture, usefulness for building other devices and compatibility with solid state devices. Descriptions of waveguide transmission lines which have commonly been used in the microwave frequency range are provided along with special attention given to the problems that these guides face when their use is extended into the millimeter wave range. Also, guides which have been introduced specifically to satisfy the requirements of millimeter wave transmission are discussed in detail.

Hebert, L. M.↗

NASA NTRS1995

Semi-Autonomous Spacecraft On-Board Ephemeris Propagation

Two strategies are presented for semi-autonomous on-board trajectory propagation. One implements a semi-analytic method and rectifies, when needed, a simple on-board (on-line) ephemeris. The method is called rectification in which only several parameters are uplinked to the spacecraft infrequently. The other strategy uses TOPEX/POSEIDON experience to build a data compression device for a wide range of orbits. A trade-off study is conducted to relate accuracy requirements with semi-major axis and eccentricity to minimize the frequency of uplinking.

spacecraft↗

DOE OSTI2022

Catalytic conversion of high S-lignin to a sustainable tri-epoxide polymer precursor

More than 40 million tons of thermosetting plastics are produced annually and 70% of those are epoxy polymers. The synthesis of bio-based epoxide provides a pathway for making renewable thermoset plastics. We describe in this study the use of a genetically modified high-S poplar lignin to produce 4-propyl-2,6-dimethoxyphenol (DMPP), which is converted to the tri-functional compound propylpyrogallol (DMPPO) by a reaction catalysed by N 2 O 5 in the green solvent water. The resulting DMPPO can be converted to a novel tri-epoxide by reaction with epichlorohydrin. Native high-S lignin as well as several organosolv lignins extracted from this poplar biomass were investigated as feedstocks. Notably, direct reductive catalytic fractionation (RCF) of the high-S poplar wood over Pd–Zn/C catalyst with Pd : Zn ratio 1 : 10 at 225 °C under 35 bar H 2 in methanol gave the highest yield of biophenol monomers from the lignin present, the major product being DMPP. Under optimized conditions, conversion of DMPP to DMPPO over the Nb 2 O 5 was nearly quantitative (96% yield), and this conversion could be made without extensive prior purification of the DMPP. The Nb 2 O 5 catalyst could be recycled several times before significant deactivation. This sequence of two catalytic reactions demonstrates that the production of epoxides from lignin-derived DMPPO is a realistic strategy for making renewable polymer building blocks from biomass.

09 BIOMASS FUELS↗

DOE OSTI2025

HunStat2 – a simple and low-cost potentiostat with electrochemical impedance spectroscopy capability

We have developed a low-cost (30 USD), simple do-it-yourself (DIY) potentiostat with cyclic voltammetry (CV), open circuit potential (OCP) and electrochemical impedance spectroscopy (EIS) capability. The HunStat2 potentiostat is based on Analog Devices' AD5941 Analog Front End chip, which significantly simplifies the construction of potentiostats for both direct and alternating current (DC and AC, respectively) techniques. Interested readers are provided with circuit diagrams and a bill of materials to build the potentiostat on their own. In addition, control software is also provided free of charge. The software enables acquisition and visualization of data. In summary, HunStat2 introduces a simple and low-cost DIY potentiostat recommended for both analytical and educational purposes.

Vamos, Istvan [Lajos Petrik Vocational Chemistry S↗

DOE OSTI2021

Thermal transport in defective and disordered materials

With significant recent advancements in thermal sciences—such as the development of new theoretical and experimental techniques, and the discovery of new transport mechanisms—it is helpful to revisit the fundamentals of vibrational heat conduction to formulate an updated and informed physical understanding. The increasing maturity of simulation and modeling methods sparks the desire to leverage these techniques to rapidly improve and develop technology through digital engineering and multi-scale, electro-thermal models. With that vision in mind, this review attempts to build a holistic understanding of thermal transport by focusing on the often unaddressed relationships between subfields, which can be critical for multi-scale modeling approaches. For example, we outline the relationship between mode-specific (computational) and spectral (analytical) models. We relate thermal boundary resistance models based on perturbation approaches and classic transmissivity based models. We discuss the relationship between lattice dynamics and molecular dynamics approaches along with two-channel transport frameworks that have emerged recently and that connect crystal-like and amorphous-like heat conduction. Throughout, we discuss best practices for modeling experimental data and outline how these models can guide material-level and system-level design.

42 ENGINEERING↗

NASA NTRSDate not supplied

Guidance Enhancements and Performance Assessments for the Mars Ascent Vehicle Spin-Stabilized Upper Stage Configuration

he objective of the Mars Sample Return (MSR) campaign is to return samples from the surface of Mars to Earth for research. As one element of the MSR campaign, the Mars Ascent Vehicle (MAV) is responsible for transporting the samples from the surface of Mars to a Low-Martian Orbit (LMO) for retrieval. Complete autonomy is required throughout ascent, and orbital insertion is constrained by tight dispersion boundaries. An unguided, spin-stabilized second stage for MAV has been selected over a guided upper-stage to drive mass savings and reduce overall MSR campaign mass risk, at the cost of reduced GNC capability. To address this design change, the MAV GNC team has derived a robust prediction algorithm, building on previous energy management schemes, that solves for a single inertial pointing direction solution for the spin-stabilized 2nd stage burn. Algorithm stability is explored that compared to previous versions of the algorithm. Also, a set of analytical partials was developed to study MAV’s dispersed orbital insertion performance with respect to MAV system uncertainties. These partials were verified through simulation analysis and prove useful for analytical insight into the dynamics of MAV during the 2nd stage maneuver.

Jason M Everett↗

NASA NTRSDate not supplied

Guidance Enhancements and Performance Assessments for the Mars Ascent Vehicle Spin-Stabilized Upper Stage Configuration

The objective of the Mars Sample Return (MSR) campaign is to return samples from the surface of Mars to Earth for research. As one element of the MSR campaign, the Mars Ascent Vehicle (MAV) is responsible for transporting the samples from the surface of Mars to a Low-Martian Orbit (LMO) for retrieval. Complete autonomy is required throughout ascent, and orbital insertion is constrained by tight dispersion boundaries. An unguided, spin-stabilized second stage for MAV has been selected over a guided upper-stage to drive mass savings and reduce overall MSR campaign mass risk, at the cost of reduced GNC capability. To address this design change, the MAV GNC team has derived a robust prediction algorithm, building on previous energy management schemes, that solves for a single inertial pointing direction solution for the spin-stabilized 2nd stage burn. Algorithm stability is explored that compared to previous versions of the algorithm. Also, a set of analytical partials was developed to study MAV’s dispersed orbital insertion performance with respect to MAV system uncertainties. These partials were verified through simulation analysis and prove useful for analytical insight into the dynamics of MAV during the 2nd stage maneuver.

GNC↗

NASA NTRS2010

Mission Reliability Estimation for Repairable Robot Teams

A mission reliability estimation method has been designed to translate mission requirements into choices of robot modules in order to configure a multi-robot team to have high reliability at minimal cost. In order to build cost-effective robot teams for long-term missions, one must be able to compare alternative design paradigms in a principled way by comparing the reliability of different robot models and robot team configurations. Core modules have been created including: a probabilistic module with reliability-cost characteristics, a method for combining the characteristics of multiple modules to determine an overall reliability-cost characteristic, and a method for the generation of legitimate module combinations based on mission specifications and the selection of the best of the resulting combinations from a cost-reliability standpoint. The developed methodology can be used to predict the probability of a mission being completed, given information about the components used to build the robots, as well as information about the mission tasks. In the research for this innovation, sample robot missions were examined and compared to the performance of robot teams with different numbers of robots and different numbers of spare components. Data that a mission designer would need was factored in, such as whether it would be better to have a spare robot versus an equivalent number of spare parts, or if mission cost can be reduced while maintaining reliability using spares. This analytical model was applied to an example robot mission, examining the cost-reliability tradeoffs among different team configurations. Particularly scrutinized were teams using either redundancy (spare robots) or repairability (spare components). Using conservative estimates of the cost-reliability relationship, results show that it is possible to significantly reduce the cost of a robotic mission by using cheaper, lower-reliability components and providing spares. This suggests that the current design paradigm of building a minimal number of highly robust robots may not be the best way to design robots for extended missions.

Trebi-Ollennu, Ashitey↗

DOE OSTI2019

Learning to predict the cosmological structure formation

Matter evolved under the influence of gravity from minuscule density fluctuations. Nonperturbative structure formed hierarchically over all scales and developed non-Gaussian features in the Universe, known as the cosmic web. To fully understand the structure formation of the Universe is one of the holy grails of modern astrophysics. Astrophysicists survey large volumes of the Universe and use a large ensemble of computer simulations to compare with the observed data to extract the full information of our own Universe. However, to evolve billions of particles over billions of years, even with the simplest physics, is a daunting task. We build a deep neural network, the Deep Density Displacement Model ( D 3 M ), which learns from a set of prerun numerical simulations, to predict the nonlinear large-scale structure of the Universe with the Zel’dovich Approximation (ZA), an analytical approximation based on perturbation theory, as the input. Our extensive analysis demonstrates that D 3 M outperforms the second-order perturbation theory (2LPT), the commonly used fast-approximate simulation method, in predicting cosmic structure in the nonlinear regime. We also show that D 3 M is able to accurately extrapolate far beyond its training data and predict structure formation for significantly different cosmological parameters. Our study proves that deep learning is a practical and accurate alternative to approximate 3D simulations of the gravitational structure formation of the Universe.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1999

Virtual Prototyping for Carbon Nanotubes and Their Compositions

Carbon nanotubes (CNT) are of interest as constituents-reinforcements for composites, probes for scanning microscopy, quantum wires for electronics, and building blocks for nanomachinery. Their small size makes direct experimental measurements difficult. Therefore, the critical answers about their properties should be obtained based on adequate modeling, virtual prototyping, using the methods of classical molecular dynamic (MD), in combination with the analytical methods and continuum mechanics.

Yakobson, Boris I.↗

NASA NTRS2006

Cascaded Perforates as One-Dimensional, Bulk Absorbers

Porous cell honeycomb liners for aircraft engine nacelles offer the possibility of exploiting extended reaction effects to improve liner attenuation bandwidth as generally attributed to the performance of bulk absorbers. This paper describes an analytical procedure, starting with an impedance prediction model for a single perforated plate, to estimate the bulk-absorber parameters for a cascade of such perforates - a first step to modeling a porous wall honeycomb structure. The objective is to build confidence in a lumped element impedance model, when applied to a uniformly-spaced set of porous plates to predict its .bulk. absorber properties. The model is based upon a modified version of the two-parameter flow resistance model of the form A + BV(sub inc), where A and B are physics-based, semi-empirical parameters that are adjusted to provide an optimum fit to a composite dataset from three plate porosities of 2.5, 5 and 10%. The composite dataset is achieved by reformulating the two-parameter flow resistance model into a .reduced pressure drop coefficient. dependency on perforate hole Reynolds number. The resulting impedance model is employed to calculate surface impedance spectra for N and 2N-layer perforate cascades. The well-known two-thickness method for experimental determination of bulk-absorber parameters is then applied to these .synthesized. data sets to predict the characteristic impedance and propagation constant for the perforate cascades. These results are then compared with experimental results reported in a companion paper.

Parrott, T. L.↗

DOE OSTI2023

Chemical Design of Organic Interface Modifiers for Highly Efficient and Stable Perovskite Solar Cells

Perovskite solar cells (PSCs) have demonstrated rapid progress in their power conversion efficiencies (PCEs) - from 3.8% in 2009 to 25.7% in 2022 - and they have received considerable attention as a promising future photovoltaic (PV) technology. However, the operational stability of PSCs is still inadequate to satisfy the standards for commercial applications. Interface engineering has become one of the most important strategies to push PSCs' efficiency and stability for practical use. Among the various interface engineering approaches, organic interface modifiers (OIMs) have been frequently used by the PSC field to address the issues limiting PSC stability at high efficiency levels. In this perspective, the chemical structures of state-of-the-art OIMs are discussed, and their characteristics are reviewed, as well as the impact on device performance associated with key device interfaces (e.g., metal oxide/perovskite and organic transport layer/perovskite interfaces) from a chemical and materials engineering point of view is discussed. Finally, design considerations and the authors' perspective are discussed, on the basis of representative literature examples, for building new, customized organic OIMs to further improve PSC efficiency and stability toward commercialization.

14 SOLAR ENERGY↗