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Results for “analyzable function”

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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Small bimetallic clusters Agn-1M (M = Au, Co, Cu, Ni, Pd, Pt; n = 3, 9, 15): Density functional theory and genetic algorithm

We investigated the effect of size and composition on the properties of bimetallic nanoclusters. The geometric structures, stabilities, and electronic properties of size-selected Ag n-1 M (M = Au, Co, Cu, Ni, Pd, Pt; n = 3, 9, 15) bimetallic nanoclusters are systematically analyzed using spin-polarized density functional theory (DFT) within the generalized gradient approximation (GGA). We determine the most stable geometries for these clusters using a genetic algorithm (GA) in combination with DFT. Our results show that doping pure silver clusters with an M atom (transition metal), referred to as a “guest atom”, increases the stability as compared to pure Ag n (n = 3, 9, 15) clusters. The results for various properties including formation energy per atom, electronic structure, magnetic moments, and vibrational density of states (VDOS) are evaluated as a function of both size and composition of the system. The adsorption of selected bimetallic clusters on hydroxylated alumina substrate shows weak binding and minor changes in geometric properties except for Ag 8 Pt.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1979

Trends in the automation of planetary spacecraft

The automation of planetary spacecraft at the Jet Propulsion Laboratory (JPL) is discussed. Factors affecting the development of spacecraft automation, such as predictable and repetitive functions and narrow time-window, are analyzed. The volume of command data transmitted to the spacecraft is considered, together with an examination of 'autonomy' (executing functions without outside control) in relation to the ground command activity needed during the mission. The role of the spacecraft's growing computational power in increasing vehicle autonomy is noted.

Bird, T. H.↗
NASA NTRS2000

Functional conservation of atonal and Math1 in the CNS and PNS

To determine the extent to which atonal and its mouse homolog Math1 exhibit functional conservation, we inserted (beta)-galactosidase (lacZ) into the Math1 locus and analyzed its expression, evaluated consequences of loss of Math1 function, and expressed Math1 in atonal mutant flies. lacZ under the control of Math1 regulatory elements duplicated the previously known expression pattern of Math1 in the CNS (i.e., the neural tube, dorsal spinal cord, brainstem, and cerebellar external granule neurons) but also revealed new sites of expression: PNS mechanoreceptors (inner ear hair cells and Merkel cells) and articular chondrocytes. Expressing Math1 induced ectopic chordotonal organs (CHOs) in wild-type flies and partially rescued CHO loss in atonal mutant embryos. These data demonstrate that both the mouse and fly homologs encode lineage identity information and, more interestingly, that some of the cells dependent on this information serve similar mechanoreceptor functions.

NASA Discipline Developmental Biology↗
DOE OSTI2022

Real-time equation-of-motion CC cumulant and CC Green’s function simulations of photoemission spectra of water and water dimer

Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems in a wide range of energy scales ranging from core-binding to valence. This paper discusses the results obtained with the real-time equation-of-motion CC cumulant (RT-EOM-CC) approach and CC Green’s function (CCGF) approaches in applications to the water and water dimer molecules. Here, we compare the ionization potentials obtained with these methods for the valence region with the results obtained with the coupled-cluster with singles, doubles, and perturbative triples formulation as a difference of energies for N and N – 1 electron systems. All methods show good agreement with each other. They also agree well with the experiment with errors usually below 0.1 eV for the ionization potentials. We also analyze unique features of the spectral functions, associated with the position of satellite peaks, obtained with the RT-EOM-CC and CCGF methods employing single and double excitations, as a function of the monomer OH bond length and the proton transfer coordinate in the dimer. Finally, we analyze the impact of the basis set effects on the quality of calculated ionization potentials and find that the basis set effects are less pronounced for the augmented-type sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Usefulness of a Pretreatment CT-Based Modified RENAL Nephrometry Score in Predicting Renal Function After Cryotherapy for T1a Renal Mass

Purpose: We investigated the usefulness of the modified RENAL nephrometry (mRN) scoring system for predicting post-cryotherapy renal function in patients with T1a renal mass. Patients and Methods: A total of 75 patients with a T1a renal mass were enrolled. The mRN score was determined based on the tumor size, the tumor’s exophytic/endophytic properties, the tumor’s nearness to the collecting system, and the anterior/posterior location of the kidney. The change in the estimated glomerular filtration rate (ΔeGFR) was calculated as follows: ΔeGFR = 100 × ([pretreatment eGFR − eGFR at 6 months after cryotherapy]/pretreatment eGFR). Based on the ΔeGFR results, we classified the patients into two groups: a preserved renal function group (ΔeGFR < 10%) and an impaired renal function group (ΔeGFR ≥ 10%). We then analyzed the relationships between the mRN score and ΔeGFR and between the mRN score and the chronic kidney disease (CKD) stage. Results: The mean ΔeGFR for all patients was 5.5%. The mRN scores of the preserved renal function group (5.8 ± 0.3) were significantly lower than those of the impaired group (7.4 ± 0.3) (p < 0.001). When the mRN score cutoff value was set at 7 points, the mRN had 67.7% sensitivity, 72.7% specificity, 61.8% positive predictive value (PPV), 76.1% negative predictive value (NPV), and 70.7% accuracy for predicting impaired renal function. For predicting a deterioration of CKD stage, the mRN had 92.9% sensitivity, 67.2% specificity, 39.4% PPV, 97.6% NPV, and 72% accuracy. Conclusion: Our newly proposed modified RENAL nephrometry score was suggested to be useful for predicting renal function after renal cryotherapy.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2019

Assessing microbial community patterns under incipient soil formation from basalt

Microbial dynamics drive the biotic machinery of early soil evolution. However, integrated knowledge of microbial community establishment, functional associations, and community assembly processes in incipient soil is lacking. This study presents a novel approach of combining microbial phylogenetic profiling, functional predictions, and community assembly processes to analyze drivers of microbial community establishment in an emerging soil system. Rigorous sub-meter sampling of a basalt-soil lysimeter after two years of irrigation revealed the contrasting depth-dependent distribution patterns of soil parameters and community diversity. Phylogenetic analysis of 16S rRNA gene indicated the presence of diverse bacterial and archaeal phyla, with high relative abundance of Actinobacteria on the surface and a consistently high abundance of Proteobacteria at all depths. Predicted functional gene analysis suggested dominant autotrophy signatures, evidence of an incomplete nitrogen cycle, and predicted enzymes of iron (III) to iron (II) conversion followed by intracellular uptake, transport, and regulation. Null modeling revealed microbial community assembly predominantly governed by variable selection. The relative influence of the variable selection decreased with depth, indicating unique and relatively harsh environmental conditions near the surface and more benign conditions with depth. Additionally, high levels of dispersal influenced community composition near the center of the domain, suggesting that spatial processes interact with deterministic selection imposed by the environment. Characterizing the complexity in incipient soils can advance research insights about microbial community diversity and assembly in other incipient systems (e.g., transformation of marginal soils, or soils recovering from disturbances such as fire, erosion, intensive agricultural practices, or contamination).

Sengupta, Aditi↗
DOE OSTI2021

Transverse Λ polarization in e + e - collisions

In this paper we study transverse polarization of hyperons in single-inclusive leptonic annihilation. We show that when the transverse momentum of the baryon is measured with respect to the thrust axis, a transverse momentum dependent (TMD) factorization formalism is required and the polarization is generated by the TMD polarizing fragmentation function (TMD PFF), D 1 T &#x22A5; . However, when the transverse momentum of the baryon is measured with respect to the momentum of the initial leptons, a collinear twist-3 formalism is required and the polarization is generated by the intrinsic collinear twist-3 fragmentation function D T . Thus while these measurements differ from one another only by a change in the measurement axis, they probe different distribution functions. Recently, Belle measured a significant polarization in single-inclusive baryon production as a function of the transverse momentum with respect to the thrust axis. However, this data can in principle be re-analyzed to measure the polarization as a function of the transverse momentum of the baryon with respect to the lepton pair. This observable could be the first significant probe of the function, D T . In this paper, we first develop a TMD formalism for polarization; we then present a recent twist-3 formalism that was established to describe polarization. Using the TMD formalism, we demonstrate that the polarization at OPAL and Belle can be described using the twist-2 TMD factorization formalism. Finally, we make a theoretical prediction for this polarization in the collinear twist-3 formalism at Belle.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory

Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin densities of real interacting electrons in a static external potential. In practice, the exact density functional for the exchange-correlation (xc) energy must be approximated in a computationally efficient way. About 20 mathematical properties of the exact xc functional are known. In this work, we review and discuss these known constraints on the xc energy and hole. By analyzing a sequence of increasingly sophisticated density functional approximations (DFAs), we argue that (a) the satisfaction of more exact constraints and appropriate norms makes a functional more predictive over the immense space of many-electron systems and (b) fitting to bonded systems yields an interpolative DFA that may not extrapolate well to systems unlike those in the fitting set. We discuss both how the class of well-described systems has grown along with constraint satisfaction and the possibilities for future functional development.

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

Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations

In this article, we report a scheme to analyze and visualize the energy density fluctuations during the real-time time-dependent density functional theory (RT-TDDFT) simulations. Using Ag 4 –N 2 complexes as examples, here we show that the grid-based Kohn–Sham energy density can be computed at each time step using a procedure from Nakai and coworkers. Then the instantaneous energy of each molecular fragment (such as Ag 4 and N 2 ) can be obtained by partitioning the Kohn–Sham energy densities using Becke or fragment-based Hirshfeld (FBH) scheme. A strong orientation-dependence is observed for the energy flow between the Ag 4 cluster and a nearby N 2 molecule in the RT-TDDFT simulations. Future applications of such an energy density analysis in electron dynamics simulations are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Analyzing barium titanate TiO2 surface interactions with tert-butylphosphonic acid using density functional theory

Abstract Barium titanate (BTO) is a widely researched ferroelectric useful for energy storage. While BTO’s surface chemistry is commonly studied using density functional theory, little has been published on the TiO2 surface. Here, we determined that BTO’s surface response can be decoupled from the ferroelectric response by using a pre-optimized ferroelectric slab and allowing only the top three atomic z-layers to respond to ligand binding. Multiple favorable binding modes were identified for hydrogen, hydroxyl, water, and tert-butyl phosphonic acid on BTO’s TiO 2 surface. Of these ligands, tBuPA dominates surface binding with binding energies as low as − 2.61 eV for its nine configurations. Graphical abstract

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1972

A quadratic pulse height analyzer for space applications.

A flight-worthy pulse height analyzer that has a quadratic transfer function is described. This quadratic function permits optimum usage of the entire PHA dynamic range due to the quadratic nature of the gamma ray spectrometer's resolution vs energy. After the theoretical design discussion, the implementation of the design is examined and test results described. The analyzer is part of the University of New Hampshire gamma ray monitor for OSO-H.

Burtis, D. W.↗
DOE OSTI2024

Jet classification using high-level features from anatomy of top jets

Recent advancements in deep learning models have significantly enhanced jet classification performance by analyzing low-level features (LLFs). However, this approach often leads to less interpretable models, emphasizing the need to understand the decision-making process and to identify the high-level features (HLFs) crucial for explaining jet classification. To address this, we consider the top jet tagging problems and introduce an analysis model (AM) that analyzes selected HLFs designed to capture important features of top jets. Our AM mainly consists of the following three modules: a relation network analyzing two-point energy correlations, mathematical morphology and Minkowski functionals for generalizing jet constituent multiplicities, and a recursive neural network analyzing subjet constituent multiplicity to enhance sensitivity to subjet color charges. We demonstrate that our AM achieves performance comparable to the Particle Transformer (ParT) while requiring fewer computational resources in a comparison of top jet tagging using jets simulated at the hadronic calorimeter angular resolution scale. Furthermore, as a more constrained architecture than ParT, the AM exhibits smaller training uncertainties because of the bias-variance tradeoff. We also compare the information content of AM and ParT by decorrelating the features already learned by AM. Lastly, we briefly comment on the results of AM with finer angular resolution inputs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1991

Optimal design of solidification processes

An optimal design algorithm is presented for the analysis of general solidification processes, and is demonstrated for the growth of GaAs crystals in a Bridgman furnace. The system is optimal in the sense that the prespecified temperature distribution in the solidifying materials is obtained to maximize product quality. The optimization uses traditional numerical programming techniques which require the evaluation of cost and constraint functions and their sensitivities. The finite element method is incorporated to analyze the crystal solidification problem, evaluate the cost and constraint functions, and compute the sensitivities. These techniques are demonstrated in the crystal growth application by determining an optimal furnace wall temperature distribution to obtain the desired temperature profile in the crystal, and hence to maximize the crystal's quality. Several numerical optimization algorithms are studied to determine the proper convergence criteria, effective 1-D search strategies, appropriate forms of the cost and constraint functions, etc. In particular, we incorporate the conjugate gradient and quasi-Newton methods for unconstrained problems. The efficiency and effectiveness of each algorithm is presented in the example problem.

Dantzig, Jonathan A.↗
NASA NTRS1967

Modeling with Liapunov functions.

Behavior of high-order linear control systems analyzed using liapunov second method, by finding low-order model with closely approximate response behavior of high order linear control systems analyzed, using Liapunov second method, by finding low order model with closely approximate response

LIAPUNOV FUNCTION↗
NASA NTRS2009

QPOs from Random X-ray Bursts around Rotating Black Holes

We continue our earlier studies of quasi-periodic oscillations (QPOs) in the power spectra of accreting, rapidly-rotating black holes that originate from the geometric 'light echoes' of X-ray flares occurring within the black hole ergosphere. Our present work extends our previous treatment to three-dimensional photon emission and orbits to allow for arbitrary latitudes in the positions of the distant observers and the X-ray sources in place of the mainly equatorial positions and photon orbits of the earlier consideration. Following the trajectories of a large number of photons we calculate the response functions of a given geometry and use them to produce model light curves which we subsequently analyze to compute their power spectra and autocorrelation functions. In the case of an optically-thin environment, relevant to advection-dominated accretion flows, we consistently find QPOs at frequencies of order of approximately kHz for stellar-mass black hole candidates while order of approximately mHz for typical active galactic nuclei (approximately equal to 10(exp 7) solar mass) for a wide range of viewing angles (30 degrees to 80 degrees) from X-ray sources predominantly concentrated toward the equator within the ergosphere. As in out previous treatment, here too, the QPO signal is produced by the frame-dragging of the photons by the rapidly-rotating black hole, which results in photon 'bunches' separated by constant time-lags, the result of multiple photon orbits around the hole. Our model predicts for various source/observer configurations the robust presence of a new class of QPOs, which is inevitably generic to curved spacetime structure in rotating black hole systems.

Kukumura, Keigo↗
DOE OSTI2021

Range-separated hybrid functionals for mixed dimensional heterojunctions: Application to phthalocyanines/MoS 2

We analyze the electronic structure and level alignment of transition-metal phthalocyanine (MPc) molecules adsorbed on two-dimensional MoS 2 employing density functional theory (DFT) calculations. We develop a procedure for multi-objective optimal tuning of parameters of range-separated hybrid functionals in these mixed-dimensional systems. Using this procedure, which leads to the asymptotically-correct exchange-correlation potential between molecule and two-dimensional material, we obtain electronic structures consistent with experimental photoemission results for both energy level alignment and electronic bandgaps, representing a significant advance compared to standard DFT methods. We elucidate the MoS 2 valence resonance with the transition-metal phthalocyanine non-frontier 3d orbitals and its dependence on the transition metal atomic number. Based on our calculations, we derive parameter-free, model self-energy corrections that quantitatively accounts for the effects of the heterogeneous dielectric environment on the electronic structure of these mixed-dimensional heterojunctions.

2D materials↗
NASA NTRS1972

Space shuttle propulsion systems on-board checkout and monitoring system development study (extension). Volume 1: Summary and technical results

An analysis was conducted of the space shuttle propulsion systems to define the onboard checkout and monitoring function. A baseline space shuttle vehicle and mission were used to establish the techniques and approach for defining the requirements. The requirements were analyzed to formulate criteria for implementing the functions of preflight checkout, performance monitoring, fault isolation, emergency detection, display, data storage, postflight evaluation, and maintenance retest.

Source record↗
DOE OSTI2021

Mass Production Cost Estimation of Direct H 2 PEM Fuel Cell Systems for Transportation Applications (2017 - 2021) (Final Report)

This report summarizes project activities for an assessment of transportation fuel cell system cost from 2017 to 2021. The project defined and projected the mass production costs of direct hydrogen PEM fuel cell power systems for LDVs (automobiles), MDVs, and HDVs for current and future technologies. In each year of the project, the fuel cell power system designs and cost projections were updated to reflect technological advances. Systems were defined corresponding to direct H2 PEM FC power systems for ~80 kWnet LDVs, 70-170 kWnet MDVs, and 275-330 kWnet HDVs. A selection of systems was analyzed in each year. Major components, their functionality, and relevant parameters were defined in system diagrams. The system definitions were supported by system performance modeling calculations. A BOM for each system analyzed was created that tabulated all system components and subsystems contained in the power systems. Several annual manufacturing rates were considered for each system analyzed.

08 HYDROGEN↗