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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
NASA NTRS2014

Transient Thermoelectric Solution Employing Green's Functions

The study works to formulate convenient solutions to the problem of a thermoelectric couple operating under a time varying condition. Transient operation of a thermoelectric will become increasingly common as thermoelectric technology permits applications in an increasing number of uses. A number of terrestrial applications, in contrast to steady-state space applications, can subject devices to time varying conditions. For instance thermoelectrics can be exposed to transient conditions in the automotive industry depending on engine system dynamics along with factors like driving style. In an effort to generalize the thermoelectric solution a Greens function method is used, so that arbitrary time varying boundary and initial conditions may be applied to the system without reformulation. The solution demonstrates that in thermoelectric applications of a transient nature additional factors must be taken into account and optimized. For instance, the materials specific heat and density become critical parameters in addition to the thermal mass of a heat sink or the details of the thermal profile, such as oscillating frequency. The calculations can yield the optimum operating conditions to maximize power output andor efficiency for a given type of device.

thermoelectric power generation↗
NASA NTRS1998

Otoconia biogenesis, phylogeny, composition and functional attributes

This work consolidates data about these interesting organic crystals of vertebrate inner ears. It addresses 5 aspects of inner ear otoliths not completely understood to date: 1) embryological data that explains the formation of the crystals, 2) the significance of the organic and the inorganic phase of the otolith and the changing patterns of otoconia formation along the evolutionary tree, 3) otoliths contribution for detecting linear acceleration, 4) the effect that altered gravity and aminoglycosides have on the development and adult shape of the crystals, and the evolutionary significance of a changing shape of the crystals from primitive forms (lamprey) to high vertebrate birds and mammals is discussed, 5) functional attributes of the otolithic organs and morphological modifications of the otoliths by physical and chemical insults are presented with an extensive discussion of the most relevant literature published and available to us.

Non-NASA Center↗
DOE OSTI2020

Characterization of quantum chaos by two-point correlation functions

In this work, we propose a characterization of quantum many-body chaos: given a collection of simple operators, the set of all possible pair correlations between these operators can be organized into a matrix with a random-matrix-like spectrum. This approach is particularly useful for locally interacting systems, which do not generically show exponential Lyapunov growth of out-of-time-ordered correlators. We demonstrate the validity of this characterization by numerically studying the Sachdev-Ye-Kitaev model and a one-dimensional spin chain with random magnetic field (XXZ model).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2010

Altair Lander Life Support: Requirements Analysis Cycles 1 and 2

Life support systems are a critical part of human exploration beyond low earth orbit. NASA's Altair Lunar Lander has unique missions to perform and will need a unique life support system to complete them. Initial work demonstrated a feasible minimally -functional Lander design. This work was completed in Design Analysis Cycles (DAC) 1, 2, and 3 were reported in a previous paper'. On October 21, 2008, the Altair project completed the Mission Concept Review (MCR), moving the project into Phase A. In Phase A activities, the project is preparing for the System Requirements Review (SRR). Altair has conducted two Requirements Analysis Cycles (RACs) to begin this work. During this time, the life support team must examine the Altair mission concepts, Constellation Program level requirements, and interfaces with other vehicles and spacesuits to derive the right set of requirements for the new vehicle. The minimum functionality design meets some of these requirements already and can be easily adapted to meet others. But Altair must identify which will be more costly in mass, power, or other resources to meet. These especially costly requirements must be analyzed carefully to be sure they are truly necessary, and are the best way of explaining and meeting the true need. If they are necessary and clear, they become important mass threats to track at the vehicle level. If they are not clear or do not seem necessary to all stakeholders, Altair must work to redefine them or push back on the requirements writers. Additionally, the life support team is evaluating new technologies to see if they are more effective than the existing baseline design at performing necessary functions in Altair's life support system.

Anderson, Molly↗
DOE OSTI2021

Deriving Transmissibility Functions from Finite Elements for Specifications

This work explores deriving transmissibility functions for a missile from a measured location at the base of the fairing to a desired location within the payload. A pressure on the outside of the fairing and the rocket motor’s excitation creates an acceleration at a measured location and a desired location. Typically, the desired location is not measured. In fact, it is typical that the payload may change, but measured acceleration at the base of the fairing is generally similar to previous test flights. Given this knowledge, it is desired to use a finite-element model to create a transmissibility function which relates acceleration from the previous test flight’s measured location at the base of the fairing to acceleration at a location in the new payload. Four methods are explored for deriving this transmissibility, with the goal of finding an appropriate transmissibility when both the pressure and rocket motor excitation are equally present. In conclusion, these methods are assessed using transient results from a simple example problem, and it is found that one of the methods gives good agreement with the transient results for the full range of loads considered.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
NASA NTRS1982

Heats of formation and thermodynamic functions for C2H, C3H, and C4H from 300 K to 6000 K

A review of the energy level and heat of formation data for the species C2H, C3H, and C4H is given. The procedure for computing thermochemical data from partition function is also reviewed. Working expressions for approximate partition functions, free-energy function, enthalpy function, and heat capacity for a linear polyatomic species are presented.

Saturno, A. F.↗
DOE OSTI2020

Guided search for desired functional responses via Bayesian optimization of generative model: Hysteresis loop shape engineering in ferroelectrics

Advances in theoretical modeling across multiple disciplines have yielded generative models capable of high veracity in predicting macroscopic functional responses of materials emerging as a result of complex non-local interactions. Correspondingly, of interest is the inverse problem of finding the model parameter that will yield desired macroscopic responses, such as stress–strain curves, ferroelectric hysteresis loops, etc. Here, we suggest and implement Gaussian process based methods that allow to effectively sample the degenerate parameter space of a complex non-local model to output regions of parameter space which yield desired functionalities. In this work, we discuss the specific adaptation of the acquisition function and sampling function to make the process efficient and balance the efficient exploration of parameter space for multiple possible minima and exploitation to densely sample the regions of interest where target behaviors are optimized. Additionally, this approach is illustrated via the hysteresis loop engineering in ferroelectric materials but can be adapted to other functionalities and generative models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Weak Form Scientific Machine Learning: Test Function Construction for System Identification

Weak form Scientific Machine Learning (WSciML) is a recently developed framework for data-driven modeling and scientific discovery. It leverages the weak form of equation error residuals to provide enhanced noise robustness in system identification via convolving model equations with test functions, reformulating the problem to avoid direct differentiation of data. The performance, however, relies on wisely choosing a set of compactly supported test functions. In this work, we mathematically motivate a novel data-driven method for constructing Single-scale-Local reference functions for creating the set of test functions. Our approach numerically approximates the integration error introduced by the quadrature and identifies the support size for which the error is minimal, without requiring access to the model parameter values. Through numerical experiments across various models, noise levels, and temporal resolutions, we demonstrate that the selected supports consistently align with regions of minimal parameter estimation error. We also compare the proposed method against the strategy for constructing Multi-scale-Global (and orthogonal) test functions introduced in our prior work, demonstrating the improved computational efficiency.

FOS: Computer and information sciences↗
NASA NTRS2012

Space Environments and Spacecraft Effects Concept: Transitioning Research to Operations and Applications

The National Aeronautics and Space Administration (NASA) is embarking on a course to expand human presence beyond Low Earth Orbit (LEO) while expanding its mission to explore the solar system. Destinations such as Near Earth Asteroids (NEA), Mars and its moons, and the outer planets are but a few of the mission targets. NASA has established numerous organizations specializing in specific space environments disciplines that will serve to enable these missions. To complement these existing discipline organizations, a concept is presented focusing on the development of a space environment and spacecraft effects organization. This includes space climate, space weather, natural and induced space environments, and effects on spacecraft materials and systems. This space environment and spacecraft effects organization would be comprised of Technical Working Groups (TWG) focusing on, for example: a) Charged Particles (CP), b) Space Environmental Effects (SEE), and c) Interplanetary and Extraterrestrial Environments (IEE). These technical working groups will generate products and provide knowledge supporting four functional areas: design environments, environment effects, operational support, and programmatic support. The four functional areas align with phases in the program mission lifecycle and are briefly described below. Design environments are used primarily in the mission concept and design phases of a program. Environment effects focuses on the material, component, sub-system and system-level selection and the testing to verify design and operational performance. Operational support provides products based on real time or near real time space weather observations to mission operators to aid in real time and near-term decision-making. The programmatic support function maintains an interface with the numerous programs within NASA and other federal agencies to ensure that communications are well established and the needs of the programs are being met. The programmatic support function also includes working in coordination with the program in anomaly resolution and generation of lesson learned documentation. The goal of this space environment and spacecraft effects organization is to develop decision-making tools and engineering products to support the mission phases of mission concept through operations by focusing on transitioning research to application. Products generated by this space environments and spacecraft effects organization are suitable for use in anomaly investigations. This paper will describe the organizational structure for this space environments and spacecraft effects organization, and outline the scope of conceptual TWG's and their relationship to the functional areas.

Edwards, D. L.↗
DOE OSTI2022

Collaborative VR/AR Data Visualization Tool

This is the final report on Phase II SBIR for the development of a collaborative VR data visualization tool. In the 15 months of the Phase II, we have met and exceeded most objectives that we outlined for ourselves in the proposal. COVID19 has caused us to do some thing differently, but in fact the outcome is better for the development - we were meant to have traveled to institutions in the UK and EU to show the capabilities in April, but instead we have got into an iterative cycle in-house of weekly testing of the new features and functions. This is working well, so we will soon have the ability to share the application with collaborators in remote locations, without the need to travel. We are also making short videos of the features to share with those afar, again mitigating the need to travel and demonstrate in-person our new capabilities. That said, we are behind on getting input from the Beta testers, but when we do get their input it will be to test features and functions that are working, and not failing due to some glitch, which in turn will more likely lead to the acceptance of the product. One of our goals is to have a near-term commercial product, and we are tantalizingly close to it with commercial interest from LANL, Survice and other entities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2009

Altair Lander Life Support: Requirement Analysis Cycles 1 and 2

Life support systems are a critical part of human exploration beyond low earth orbit. NASA s Altair Lunar Lander has unique missions to perform and will need a unique life support system to complete them. Initial work demonstrated a feasible minimally-functional Lander design. This work was completed in Design Analysis Cycles (DAC) 1, 2, and 3 were reported in a previous paper. On October 21, 2008, the Altair project completed the Mission Concept Review (MCR), moving the project into Phase A. In Phase A activities, the project is preparing for the System Requirements Review (SRR). Altair has conducted two Requirements Analysis Cycles (RACs) to begin this work. During this time, the life support team must examine the Altair mission concepts, Constellation Program level requirements, and interfaces with other vehicles and spacesuits to derive the right set of requirements for the new vehicle. The minimum functionality design meets some of these requirements already and can be easily adapted to meet others. But Altair must identify which will be more costly in mass, power, or other resources to meet. These especially costly requirements must be analyzed carefully to be sure they are truly necessary, and are the best way of explaining and meeting the true need. If they are necessary and clear, they become important mass threats to track at the vehicle level. If they are not clear or do not seem necessary to all stakeholders, Altair must work to redefine them or push back on the requirements writers. Additionally, the life support team is evaluating new technologies to see if they are more effective than the existing baseline design at performing necessary functions in Altair s life support system.

Anderson, Molly↗
DOE OSTI2021

X-ray Spectroscopy Fingerprints of Pristine and Functionalized Graphene

In this work, we demonstrate how to identify and characterize the atomic structure of pristine and functionalized graphene materials from a combination of computational simulation of X-ray spectra, on the one hand, and computer-aided interpretation of experimental spectra, on the other. Despite the enormous scientific and industrial interest, the precise structure of these 2D materials remains under debate. As we show in this study, a wide range of model structures from pristine to heavily oxidized graphene can be studied and understood with the same approach. We move systematically from pristine to highly oxidized and defective computational models, and we compare the simulation results with experimental data. Comparison with experiments is valuable also the other way around; this method allows us to verify that the simulated models are close to the real samples, which in turn makes simulated structures amenable to several computational experiments. Our results provide ab initio semiquantitative information and a new platform for extended insight into the structure and chemical composition of graphene-based materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Dopant levels in large nanocrystals using stochastic optimally tuned range-separated hybrid density functional theory

In this work, we apply a stochastic version of an optimally tuned range-separated hybrid functional to provide insight on the electronic properties of P- and B- doped Si nanocrystals of experimentally relevant sizes. We show that we can use the range-separation parameter for undoped systems to calculate accurate results for dopant activation energies. We apply this strategy for tuning functionals to study doped nanocrystals up to 2.5 nm in diameter at the hybrid functional level. In this confinement regime, the P- and B- dopants have large activation energies and have strongly localized states that lie deep within the energy gaps. Structural relaxation plays a greater role for B-substituted dopants and contributes to the increase in activation energy when the B dopant is near the nanocrystal surface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Role of Transition Metals in Metal–Organic Frameworks as Nanoporous Ion Emitters for Thermal Ionization Mass Spectrometry

Thermal ionization mass spectroscopy (TIMS) is a powerful analytical technique that allows for precise determination of isotopic ratios. Analysis on low abundance samples, however, can be limited by the ionization efficiency. Following an investigation into a new type of metal-organic hybrid material devised to promote the emission of analyte ions (nano-PIES) and reduce traditional sample loading problems, this work probes the impact that changing the metal in the material has on the ionization of Uranium-238. Being derived from metal-organic frameworks (MOFs), nano-PIEs inherit the tunability of the parent MOFs; the MOF-74 series has been well studied for probing the impact various framework metals (i.e., Mg, Mn, Co, Ni, Cu, Zn, and Cd) have on material properties, and thus, a series of nano-PIEs with different metals were derived from an isoreticular MOF-74 series. In conclusion, trends in ionization efficiency were studied as a function of ionization potential, volatility, and work function of the framework metals as well as the mechanism of ionization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Improved band gaps and structural properties from Wannier–Fermi–Löwdin self-interaction corrections for periodic systems

The accurate prediction of band gaps and structural properties in periodic systems continues to be one of the central goals of electronic structure theory. However, band gaps obtained from popular exchange–correlation (XC) functionals (such as LDA and PBE) are severely underestimated partly due to the spurious self-interaction error (SIE) inherent to these functionals. In this work, we present a new formulation and implementation of Wannier function-derived Fermi–Löwdin (WFL) orbitals for correcting the SIE in periodic systems. Since our approach utilizes a variational minimization of the self-interaction energy with respect to the Wannier charge centers (WCC), it is computationally more efficient than the HSE hybrid functional and other self-interaction corrections that require a large number of transformation matrix elements. Here, calculations on several (17 in total) prototypical molecular solids, semiconductors, and wide-bandgap materials show that our WFL self-interaction correction approach gives better band gaps and bulk moduli compared to semilocal functionals, largely due to the partial removal of self-interaction errors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Minimally entangled state preparation of localized wave functions on quantum computers

Initializing a single site of a lattice scalar field theory into an arbitrary state with support throughout the quantum register requires $O(2^{nQ})$ entangling gates on a quantum computer with $n_Q$ qubits per site. It is conceivable that instead initializing to functions that are good approximations to states may have utility in reducing the number of required entangling gates. In the case of a single site of a noninteracting scalar field theory, initializing to a symmetric exponential wave function requires $n_Q – 1$ entangling gates, the minimal number necessary to create an entangled state of all $n_Q$ qubits. This is compared with the $2^{nQ – 1} + n_Q – 3 + δ_{nQ, 1}$ required for a symmetric Gaussian wave function. In this work, we explore the initialization of one-site $(n_Q = 4)$, two-site $(n_Q = 3)$, and three-site ( n Q = 3 ) noninteracting scalar field theories with symmetric exponential wave functions using IBM's quantum simulators and quantum devices (Poughkeepsie and Tokyo). With the digitizations attainable with $n_Q = 3,4$, these tensor-product wave functions are found to have large overlap with a Gaussian wave function and provide a suitable low-noise initialization for improvement and Somma inflation. Further, in performing these simulations, we have employed a workflow that interleaves calibrations to mitigate systematic errors in production. The calibrations allow tolerance cuts on gate performance including the fidelity of the symmetrizing Hadamard gate, both in vacuum $(|\textbf{0}\gg^{\bigotimes nQ})$ and in medium ($n_Q –1$ qubits initialized to an exponential function). The results obtained in this work are relevant to systems beyond scalar field theories, such as the deuteron radial wave function, two- and three-dimensional Cartesian-space wave functions, and nonrelativistic multinucleon systems built on a localized eigenbasis.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Permutation-adapted complete and independent basis for atomic cluster expansion descriptors

Atomic cluster expansion (ACE) methods provide a systematic way to describe particle local environments of arbitrary body order. For practical applications it is often required that the basis of cluster functions be symmetrized with respect to rotations and permutations. Existing methodologies yield sets of symmetrized functions that are over-complete. These methodologies thus require an additional numerical procedure, such as singular value decomposition (SVD), to eliminate redundant functions. In this work, it is shown that analytical linear relationships for subsets of cluster functions may be derived using recursion and permutation properties of generalized Wigner symbols. From these relationships, subsets (blocks) of cluster functions can be selected such that, within each block, functions are guaranteed to be linearly independent. It is conjectured that this block-wise independent set of permutation-adapted rotation and permutation invariant (PA-RPI) functions forms a complete, independent basis for ACE. Along with the first analytical proofs of block-wise linear dependence of ACE cluster functions and other theoretical arguments, numerical results are offered to demonstrate this. The utility of the method is demonstrated in the development of an ACE interatomic potential for tantalum. Using the new basis functions in combination with Bayesian compressive sensing sparse regression, some high degree descriptors are observed to persist and help achieve high-accuracy models.

Angular momentum↗
DOE OSTI2020

Revealing the working mechanism of a multi-functional block copolymer binder for lithium-sulfur batteries

The lithium-sulfur (Li-S) battery is one of the most promising substitutes for current energy storage systems because of its low cost, high theoretical capacity, and high energy density. However, the high solubility of intermediate products (i.e., lithium polysulfides) and the resultant shuttle effect lead to rapidly fading capacity and a low coulombic efficiency, which hinder the practical application of Li-S batteries. In this study, block copolymers are constructed with both an ethylene oxide unit and a styrene unit and then used as binders for Li-S batteries. Electrochemical performance improvements are attributed to the synergistic effects contributed by the different units of the block copolymer. Here, the ethylene oxide unit traps polysulfide, which bonds strongly with the intermediate lithium polysulfide, and enhances the transport of lithium ions to reach high capacity. Meanwhile, the styrene unit maintains cathode integrity by improving the mechanical properties and elasticity of the constructed block copolymer to accommodate the large volume changes. By enabling multiple functions via different units in the polymer chain, high sulfur utilization is achieved, polysulfide diffusion is confined, and the shuttle effect is suppressed during the cycle life of Li-S batteries, as revealed by operando ultraviolet–visible spectroscopy and S K-edge X-ray absorption spectroscopy.

25 ENERGY STORAGE↗