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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS2024

Crew Health and Performance Integrated Data Architecture (CHP-IDA) Project

BACKGROUND: Future Human Exploration missions introduce a new paradigm as crews move further from the resupply and near real-time ground support typical of Low Earth Orbit missions today. Without immediate support from ground-based personnel, exploration crews will be more reliant on inflight data and technology to respond to emergencies and anomalies. A data architecture to support a new generation of technologies, employing advanced analytical and predictive modeling techniques, is needed to enable crew autonomy. OVERVIEW: The Crew Health and Performance Integrated Data Architecture (CHP-IDA) project funded by NASA’s Exploration Medical Integrated Product Team (XMIPT) is laying a foundation for future in-flight informatics by providing a back-end architecture for collecting, storing, and integrating multiple sources of data generated by and around the crew. CHP-IDA provides a platform for common data models and Application Programming Interfaces to access, integrate, process, and display CHP data (e.g., environmental, exercise, medical, sleep, performance, etc.). This will facilitate the increased situation awareness and decision support required by the crew and remote support of exploration missions. This presentation will describe the currently ongoing effort to develop and evaluate a path-to-flight concept of the CHP-IDA software and its core capabilities. Current integrations will be discussed, including analytics for Extravehicular Activity metabolic rate and data ingestion from a multi-functional integrated medical device. The presentation will also provide examples of scenarios used to demonstrate the CHP-IDA through human-in-the-loop test bed activities as well as examples of appropriate system performance metrics. DISCUSSION: Today, in-flight data is often siloed, unsynchronized, and largely inaccessible in real time. Many data sets require manual entry and/or data transfer between vehicles and the ground. These issues contribute to risks in supporting exploration medical capabilities. The CHP-IDA is a back-end data system providing core capabilities needed for timely and meaningful data insights across CHP domains to crew and remote personnel to enable increased crew autonomy. Future work includes collaboration with additional CHP domains, new technology integrations, and further demonstrations of the IDA within different vehicle and communication latency contexts. LEARNING OBJECTIVES 1. The audience will understand that the CHP-IDA is a back-end system, providing a platform to facilitate access, promote decision tools, and provide meaningful insights to crew and to remote stakeholders during exploration missions. 2. The audience will gain insight into human-centered research and activities used to discover CHP domain data needs and pain points and how this information is used to guide development of the IDA.

Exploration↗
NASA NTRS1989

Monte Carlo calculation of dynamical properties of the two-dimensional Hubbard model

A new method is introduced for analytically continuing imaginary-time data from quantum Monte Carlo calculations to the real-frequency axis. The method is based on a least-squares-fitting procedure with constraints of positivity and smoothness on the real-frequency quantities. Results are shown for the single-particle spectral-weight function and density of states for the half-filled, two-dimensional Hubbard model.

White, S. R.↗
NASA NTRS1999

Optimal System Realization in Frequency Domain

Several approaches are presented to identify an experimental system model directly from frequency response data. The formulation begins with a matrix-fraction description as the model structure. Frequency weighting such as exponential weighting is introduced to solve a weighted least-squares problem to obtain the coefficient matrices for the matrix-fraction description. A multi-variable state-space model can then be formed using the coefficient matrices of the matrix-fraction description. An approach is introduced to fine-tune the model using non-linear programming methods to minimize the desired cost function. The method deals with the model in the real Schur or modal form and reassigns a subset of system poles using a nonlinear optimizer. At every optimization step, the input and output influence matrices are refined through least-squares procedures. The proposed approaches are used to identify an analytical model for a NASA testbed from experimental data.

Juang, Jer-Nan↗
NASA NTRS2017

Two-Pendulum Model of Propellant Slosh in Europa Clipper PMD Tank

The objective of this fluids analysis is to model propellant slosh for the Europa Clipper mission using a two-pendulum model, such that controls engineers can predict slosh behavior during the mission. Propellant slosh causes shifts in center of mass and exerts forces and torques on the spacecraft which, if not adequately controlled, can lead to mission failure. The two-pendulum model provides a computationally simple model that can be used to predict slosh for the Europa Clipper tank geometry. The Europa Clipper tank is cylindrical with a domed top and bottom and includes a propellant management device (PMD). Due to the lack of experimental data in low gravity environments, computational fluid dynamics (CFD) simulation results were used as 'real' slosh behavior for two propellants at three fill fractions. Key pendulum parameters were derived that allow the pendulum model's center of mass, forces, and moments to closely match the CFD data. The parameter trends were examined as a function of tank fill fraction and compared with solutions to analytic equations that describe the frequency of slosh in tanks with simple geometries. The trends were monotonic as expected, and parameters resembled analytical predictions; any differences could be explained by the specific differences in the geometry of the tank. This paper summarizes the new method developed at Goddard Space Flight Center (GSFC) for deriving pendulum parameters for two-pendulum equivalent sloshing models. It presents the results of this method and discusses the validity of the results. This analysis is at a completed stage and will be applied in the immediate future to the evolving tank geometry as Europa Clipper moves past its preliminary design review (PDR) phase.

Propellant Slosh↗
DOE OSTI2025

Solving disorder in (3D) real space: a comparative study of the three-dimensional difference pair distribution function and atomic resolution holography reconstructions

The quantitative analysis of local ordering principles in disordered crystalline systems has gained much attention over the past few years, as it is often considered crucial for optimizing material functionality. This development has been driven by significant advancements in computational and experimental methods, which have led to the establishment and widespread use of various analytical techniques. In this study, we perform model calculations to compare the effectiveness of atomic resolution holography and three-dimensional difference pair distribution function analysis (3D-ΔPDF). Using Cu 3 Au as a model system, we demonstrate an approach to derive local order parameters quantitatively and show that both techniques are well suited to quantifying chemical short-range order correlations and local bond-distance variations. By evaluating the strengths and limitations of both techniques, we advocate for their combined use to solve complex short-range order problems accurately.

3D-ΔPDF↗
DOE OSTI2019

A spherical harmonic transform approach to the indexing of electron back-scattered diffraction patterns

A new approach is proposed for the indexing of electron back-scattered diffraction (EBSD) patterns. The algorithm employs a spherical master EBSD pattern and computes its cross-correlation with a back-projected experimental pattern using the spherical harmonic transform (SHT). This approach is significantly faster than the recent dictionary indexing algorithm, but shares the latter’s robustness against noise. The underlying theory is presented, followed by example applications, one on a series of Ni EBSD data sets recorded with decreasing signal-to-noise ratio, the other on a large shot-peened Al data set. The dependence of indexing speed and memory usage on the SHT bandwidth is explored. The speed gains of the new algorithm are achieved by executing real-valued Fast Fourier Transforms, explicitly incorporating crystallographic symmetry in the cross-correlation computation, and using efficient loop ordering to improve the caching behavior. The algorithm produces a cross-correlation array in the zyz Euler space; an orientation refinement procedure is proposed based on analytical derivatives of the Wigner d functions. As a result, the new approach can be applied to any diffraction modality for which the scattered intensity can be represented on a spherical surface.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Reverse Monte Carlo modeling for low-dimensional systems

Reverse Monte Carlo (RMC) is one of the commonly used approaches for modeling total scattering data. However, to extend the capability of the RMC method for refining the structure of nanomaterials, the dimensionality and finite size need to be considered when calculating the pair distribution function (PDF). To achieve this, the simulation box must be set up to remove the periodic boundary condition in one, two or three of the dimensions. This then requires a correction to be applied for the difference in number density between the real system and the simulation box. In certain circumstances an analytical correction for the uncorrelated pairings of atoms is also applied. The validity and applicability of our methodology is demonstrated by applying the algorithms to simulate the PDF patterns of carbon systems with various dimensions, and also by using them to fit experimental data of CuO nanoparticles. This alternative approach for characterizing the local structure of nano-systems with the total scattering technique will be made available via the RMCProfile package. The theoretical formulation and detailed explanation of the analytical corrections for low-dimensional systems – 2D nanosheets, 1D nanowires and 0D nanoparticles – is also given.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1994

Numerical formulation of composition segregation at curved solid-liquid interface during steady state solidification process

The lateral solute segregation that results from a curved solid-liquid interface shape during steady state unidirectional solidification of a binary alloy system has been studied both analytically and numerically by Coriell, Bosivert, Rehm, and Sekerka. The system under their study is a two dimensional rectangular system. However, most real growth systems are cylindrical systems. Thus, in a previous study, we have followed Coriell etc. formalism and obtained analytical results for lateral solute segregation for an azimuthal symmetric cylindrical binary melt system during steady state solidification process. The solid-liquid interface shape is expressed as a series combination of Bessel functions. In this study a computer program has been developed to simulate the lateral solute segregation.

Wang, Jai-Ching↗
DOE OSTI2019

Exploratory Visual Analysis of Anomalous Runtime Behavior in Streaming High Performance Computing Applications

Online analysis of runtime behavior is essential for performance tuning in streaming scientific workflows. Integration of anomaly detection and visualization is necessary to support human-centered analysis, such as verification of candidate anomalies utilizing domain knowledge. In this work, we propose an efficient and scalable visual analytics system for online performance analysis of scientific workflows toward the exascale scenario. Here, our approach uses a call stack tree representation to encode the structural and temporal information of the function executions. Based on the call stack tree features (e.g., execution time of the root function or vector representation of the tree structure), we employ online anomaly detection approaches to identify candidate anomalous function executions. We also present a set of visualization tools for verification and exploration in a level-of-detailed manner. General information, such as distribution of execution times, are provided in an overview visualization. The detailed structure (e.g., function invocation relations) and the temporal information (e.g., message communication) of the execution call stack of interest are also visualized. The usability and efficiency of our methods are verified in a real-world HPC application.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

An accurate perturbative approach to redshift space clustering of biased tracers in modified gravity

We extend the scale-dependent Gaussian Streaming Model (GSM) to produce analytical predictions for the anisotropic redshift-space correlation function for biased tracers in modified gravity models. Employing the Convolution Lagrangian Perturbation Theory (CLPT) re-summation scheme, with a local Lagrangian bias schema provided by the peak-background split formalism, we predict the necessary ingredients that enter the GSM, the real-space halo pairwise velocity and the pairwise velocity dispersion. We further consider effective field theory contributions to the pairwise velocity dispersion in order to model correctly its large scale behavior. We apply our method on two widely-considered modified gravity models, the chameleon-screened ƒ(R) Hu-Sawicki model and the nDGP Vainshtein model and compare our predictions against state-of-the-art N-body simulations for these models. We demonstrate that the GSM approach to predict the monopole and the quadrupole of the redshift-space correlation function for halos, gives very good agreement with the simulation data, for a wide range of screening mechanisms, levels of screening and halo masses at z = 0.5 and z = 1. Our work shows the applicability of the GSM, for cosmologies beyond GR, demonstrating that it can serve as a powerful predictive tool for the next stage of cosmological surveys like DESI, Euclid, LSST and WFIRST.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1999

Approximation for Horizontal Photon Transport in Cloud Remote Sensing Problems

The effect of horizontal photon transport within real-world clouds can be of consequence to remote sensing problems based on plane-parallel cloud models. An analytic approximation for the root-mean-square horizontal displacement of reflected and transmitted photons relative to the incident cloud-top location is derived from random walk theory. The resulting formula is a function of the average number of photon scatterings, and particle asymmetry parameter and single scattering albedo. In turn, the average number of scatterings can be determined from efficient adding/doubling radiative transfer procedures. The approximation is applied to liquid water clouds for typical remote sensing solar spectral bands, involving both conservative and non-conservative scattering. Results compare well with Monte Carlo calculations. Though the emphasis is on horizontal photon transport in terrestrial clouds, the derived approximation is applicable to any multiple scattering plane-parallel radiative transfer problem. The complete horizontal transport probability distribution can be described with an analytic distribution specified by the root-mean-square and average displacement values. However, it is shown empirically that the average displacement can be reasonably inferred from the root-mean-square value. An estimate for the horizontal transport distribution can then be made from the root-mean-square photon displacement alone.

Plantnick, Steven↗
DOE OSTI2023

Møller–Plesset and Density-Fixed Adiabatic Connections for a Model Diatomic System at Different Correlation Regimes

In recent years, adiabatic connection (AC) interpolations developed within density functional theory (DFT) have been found to provide good performances in the calculation of interaction energies when used with Hartree–Fock (HF) ingredients. The physical and mathematical reasons for such unanticipated performance have been clarified, to some extent, by studying the strong-interaction limit of the Møller–Plesset (MP) AC. In this work, we calculate both the MP and the DFT AC integrand for the asymmetric Hubbard dimer, which allows for a systematic investigation of different correlation regimes by varying two simple parameters in the Hamiltonian: the external potential, Δv, and the interaction strength, U. Notably, we find that, while the DFT AC integrand appears to be convex in the full parameter space, the MP integrand may change curvature twice. Furthermore, we discuss different aspects of the second-order expansion of the correlation energy in each AC, and we demonstrate why the derivative of the λ-dependent density in the MP AC at λ = 0 (i.e., at the HF density) is zero in the model. Concerning the strong-interaction limit of both ACs in the Hubbard dimer setting, we show that the asymptotic value of the MP AC, W ∞ HF , is lower than (or equal to) its DFT analogue, W ∞ KS , if the two are compared at a given density, just like in real space. Furthermore, we also show that this is not always the case if the two quantities are compared at a given external potential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Computational catalyst discovery: Active classification through myopic multiscale sampling

We report the recent boom in computational chemistry has enabled several projects aimed at discovering useful materials or catalysts. We acknowledge and address two recurring issues in the field of computational catalyst discovery. First, calculating macro-scale catalyst properties is not straightforward when using ensembles of atomic-scale calculations [e.g., density functional theory (DFT)]. We attempt to address this issue by creating a multi-scale model that estimates bulk catalyst activity using adsorption energy predictions from both DFT and machine learning models. The second issue is that many catalyst discovery efforts seek to optimize catalyst properties, but optimization is an inherently exploitative objective that is in tension with the explorative nature of early-stage discovery projects. In other words, why invest so much time finding a “best” catalyst when it is likely to fail for some other, unforeseen problem? We address this issue by relaxing the catalyst discovery goal into a classification problem: “What is the set of catalysts that is worth testing experimentally?” Here, we present a catalyst discovery method called myopic multiscale sampling, which combines multiscale modeling with automated selection of DFT calculations. It is an active classification strategy that seeks to classify catalysts as “worth investigating” or “not worth investigating” experimentally. Our results show an ~7–16 times speedup in catalyst classification relative to random sampling. These results were based on offline simulations of our algorithm on two different datasets: a larger, synthesized dataset and a smaller, real dataset.

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

Boundary correlators and the Schwarzian mode

The effective low temperature dynamics of near-extremal black holes is governed by the quantum fluctuations of the Schwarzian mode of JT gravity. Utilizing as a proxy a planar charged black hole in asymptotically Anti-de-Sitter spacetime, we investigate the effects of these fluctuations on a probe scalar field. The corresponding holographic real-time boundary correlators are computed following a holographic renormalization procedure, using the dubbed gravitational Schwinger-Keldysh geometry (grSK) and known exact results of boundary correlators from the near-horizon region. This analysis gives rise to a retarded Green’s function that decays as a power law for late Lorentzian times. Its analytic structure indicates the presence of a branch cut in the complex frequency domain at finite temperature. These features are a non-perturbative hallmark that prevails as long as the planar transverse space is kept compact.

2D Gravity↗
NASA NTRS2018

Insights into Space Solar Cell Durability Using SPICE Simulation Seeded by Current-Voltage Characteristics Parametrized Using the Lambert W Special Function

We developed and validated an automated routine for the fitting of I-V curve data to the single diode model according to an exact analytical solution. Our fitting routine was validated to show good noise immunity and high accuracy usingsimulated values from LTSPICE. We are thus able to automate parameter extraction from a dataset or arbitrary size. This parameterization allows for better simulation of performance of real cells and arrays and provides utility for a host of applications relevant to space arrays. We will use this methodology to determine the array performance of radiated cells over time, and simulate the performance of the arrays with bypass diodes and power electronics.

Solar Cell↗
DOE OSTI2025

Orientation reversal and the Chern-Simons natural boundary

We show that the fundamental property of preservation of relations, underlying resurgent analysis, provides a new perspective on crossing a natural boundary, an important general problem in theoretical and mathematical physics. This reveals a deeper rigidity aspect of resurgence in a quantum field theory path integral. The physical context here is the non-perturbative completion of complex Chern-Simons theory that associates to a 3-manifold a collection of q-series invariants labeled by Spinc structures, for which crossing the natural boundary corresponds to orientation reversal of the 3-manifold. Our new resurgent perspective leads to a practical numerical algorithm that generates q-series which are dual to unary q-series composed of false theta functions. Until recently, these duals were only known in a limited number of cases, essentially based on Ramanujan’s mock theta functions, and the common belief was that the duals might not even exist in the general case. Resurgence analysis identifies as primary objects Mordell integrals: up to changes of variables, they are Laplace transforms of resurgent functions. Their unique Borel summed transseries decomposition on either side of the Stokes line is simply the unique decomposition into real and imaginary parts. In turn, the latter are combinations of unary q-series in terms of q and its modular counterpart $\overset{\sim }{q}$ , and are resurgent by construction. The Mordell integral is analytic across the natural boundary of the q and $\overset{\sim }{q}$ series, and uniqueness of a similar decomposition which preserves algebraic relations on the other side of the boundary defines the unique boundary crossing of the q series. We demonstrate that this continuation can be efficiently implemented numerically. In the cases where unique mock modular identities are known, they are found by this numerical procedure, but the procedure can go well beyond the known list of identities. A particularly interesting feature of the resurgent approach is that it reveals new aspects, and is very different from other known approaches based on indefinite theta series, Appell-Lerch sums, and representation theory of logarithmic vertex operator algebras.

Chern-Simons theories↗
NASA NTRS1989

Theory of the optimally coupled Q-switched laser

The general equations describing Q-switched laser operation are transcendental in nature and require numerical solutions, which greatly complicates the optimization of real devices. Here, it is shown that, using the mathematical technique of Lagrange multipliers, one can derive simple analytic expressions for all of the key parameters of the optimally coupled laser, i.e., one which uses an optimum reflector to obtain maximum laser efficiency for a given pump level. These parameters can all be expressed as functions of a single dimensionless variable z, defined as the ratio of the unsaturated small-signal gain to the dissipative (nonuseful) optical loss, multiplied by a few simple constants. Laser design tradeoff studies and performance projections can be accomplished quickly with the help of several graphs and a simple hand calculator. Sample calculations for a high-gain Nd:YAG and a low-gain alexandrite laser are presented as illustrations of the technique.

Degnan, John J.↗
DOE OSTI2021

Real-Frequency Response Functions at Finite Temperature

Building on previous developments [A. Taheridehkordi, S. H. Curnoe, and J. P. F. LeBlanc, Phys. Rev. B 99, 035120 (2019); A. Taheridehkordi, S. H. Curnoe, and J. P. F. LeBlancPhys. Rev. B101, 125109 (2020); A. Taheridehkordi, S. H. Curnoe, and J. P. F. LeBlancPhys. Rev. B102, 045115 (2020), B. Holm and U. von Barth, Phys. Rev. B 57, 2108 (1998), J. Vičičevic and M. Ferrero, Phys. Rev. B 101, 075113 (2020)], we show that the diagrammatic Monte Carlo technique allows us to compute finite-temperature response functions directly on the real-frequency axis within any field-theoretical formulation of the interacting fermion problem. There are no limitations on the type and nature of the system’s action or whether partial summation and self-consistent treatment of certain diagram classes are used. In particular, by eliminating the need for numerical analytic continuation from a Matsubara representation, our scheme allows us to study spectral densities of arbitrary complexity with controlled accuracy in models with frequency-dependent effective interactions. Finally, for illustrative purposes we consider the problem of the plasmon linewidth in a homogeneous electron gas (jellium).

3-dimensional systems↗