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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

Block rotations, fault domains and crustal deformation in the western US

The aim of the project was to develop a 3D model of crustal deformation by distributed fault sets and to test the model results in the field. In the first part of the project, Nur's 2D model (1986) was generalized to 3D. In Nur's model the frictional strength of rocks and faults of a domain provides a tight constraint on the amount of rotation that a fault set can undergo during block rotation. Domains of fault sets are commonly found in regions where the deformation is distributed across a region. The interaction of each fault set causes the fault bounded blocks to rotate. The work that has been done towards quantifying the rotation of fault sets in a 3D stress field is briefly summarized. In the second part of the project, field studies were carried out in Israel, Nevada and China. These studies combined both paleomagnetic and structural information necessary to test the block rotation model results. In accordance with the model, field studies demonstrate that faults and attending fault bounded blocks slip and rotate away from the direction of maximum compression when deformation is distributed across fault sets. Slip and rotation of fault sets may continue as long as the earth's crustal strength is not exceeded. More optimally oriented faults must form, for subsequent deformation to occur. Eventually the block rotation mechanism may create a complex pattern of intersecting generations of faults.

Nur, Amos↗
NASA NTRS1991

Characterization of low albedo asteroids

Three asteroid classes were defined from the early spectral surveys of the asteroids: C for carbonaceous, M for metallic, and S for stony. Subsequent spectral studies have defined new asteroid classes and have shown that the original classes can be divided into a number of additional asteroid types. The low albedo asteroids are now classified as types B, C, D, F, G, K and P. These types are concentrated in the middle asteroid belt and beyond. Their visible and near infrared spectra are generally featureless and dark, with a red slope in the ultraviolet. Some of them show water absorption features in the mid-infrared, indicating the presence of bound water. The lack of absorption features in the telescopic reflectance spectra has made it difficult to determine the mineralogy of the low albedo asteroids. Some of the asteroid spectra closely resemble laboratory spectra of carbonaceous chondrite meteorites, implying similar mineralogy. These meteorites are chemically primitive, composed of fine-grained matrix material which includes hydrous silicates, complex carbon compounds, olivine and pyroxene, combined with olivine and/or pyroxene chondrules. The main belt low albedo asteroids are probably very similar to these asteroids, but no meteoritic analogues exist for the most distant asteroid types.

Lebofsky, Larry A.↗
DOE OSTI2025

Nonlinear van der Waals Metasurfaces with Resonantly Enhanced Light Generation

Efficient nonlinear wave mixing is of paramount importance for a wide range of applications. However, weak optical nonlinearities pose significant challenges for accessing nonlinear light–matter interaction in compact systems. Here, we experimentally study second harmonic generation in deeply subwavelength 3R-MoS 2 metasurfaces (<λ/13 thick). Our measurements, supported by theoretical analysis, reveal a complex interplay and coupling between geometric resonances, optical extinction, and exciton-driven strong nonlinear susceptibility dispersion. We further demonstrate >150-fold enhancement in second harmonic signal at 740 nm mediated by the A exciton resonance. Additionally, our theoretical studies predict an enhancement of more than 10 6 in second harmonic generation in <100 nm thick structures exhibiting bound states in the continuum resonance. These findings provide insight into accessing and harnessing the unprecedented 3R-MoS 2 nonlinearities at a subwavelength scale, paving the way to ultracompact nonlinear photonic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Gauges, loops, and polynomials for partition functions of graphical models

Graphical models represent multivariate and generally not normalized probability distributions. Computing the normalization factor, called the partition function, is the main inference challenge relevant to multiple statistical and optimization applications. The problem is #P-hard that is of an exponential complexity with respect to the number of variables. Here, aimed at approximating the partition function, we consider multi-graph models where binary variables and multivariable factors are associated with edges and nodes, respectively, of an undirected multi-graph. We suggest a new methodology for analysis and computations that combines the Gauge function technique from Chertkov and Chernyak with the technique developed in Anari and Oveis Gharan 2017 arXiv:1702.02937; Gurvits 2011 arXiv:1106.2844; Straszak and Vishnoi 2017 55th Annual Allerton Conf. on Communication, Control, and Computing, based on the recent progress in the field of real stable polynomials. We show that the Gauge function, representing a single-out term in a finite sum expression for the partition function which achieves extremum at the so-called belief-propagation gauge, has a natural polynomial representation in terms of gauges/variables associated with edges of the multi-graph. Moreover, Gauge function can be used to recover the partition function through a sequence of transformations allowing appealing algebraic and graphical interpretations. Algebraically, one step in the sequence consists of the application of a differential operator over gauges associated with an edge. Graphically, the sequence is interpreted as a repetitive elimination/contraction of edges resulting in multi-graph models on decreasing in size (number of edges) graphs with the same partition function as in the original multi-graph model. Even though the complexity of computing factors in the sequence of the derived multi-graph models and respective Gauge functions grow exponentially with the number of eliminated edges, polynomials associated with the new factors remain bi-stable if the original factors have this property. Moreover, we show that BP estimations in the sequence do not decrease, each low-bounding the partition function.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1973

Mars: Fretted and chaotic terrains

Fretted Martian terrain is characterized by smooth, flat, lowland areas separated from a cratered upland by abrupt escarpments of complex planimetric configuration and a maximum estimated height approaching 1 to 2 km. It is the product of some unusual erosive or abstractive process that has created steep escarpments. Chaotic terrain differs from fretted terrain in having a rough floor topography featuring a haphazard jumble of large angular blocks, and by arc-shaped slump blocks on its bounding escarpments. Its existence has now been confirmed by Mariner 9 pictures, and the characteristics, location, and areal extent of chaotic terrain have been more accurately and completely defined.

Sharp, R. P.↗
DOE OSTI2026

Light-induced electron pairing in a bilayer structure

We demonstrate the existence of doubly charged exciton states in strongly screened bilayers of transition metal dichalcogenide layers. These complexes are important because they are preformed electron pairs that can, in principle, undergo Bose–Einstein condensation, in which case they would also form a new type of superconductor, consisting of stable bosons with net charge. Our measurements include 1) continuous control of the doping density with both positive and negative carriers, showing the expected population dependencies on the free carrier density, and 2) measurement of the dependence on magnetic field, showing that this new bound state is a spin triplet. These results imply that it is promising to look for superconductivity in this system.

2D material↗
DOE OSTI2024

Search for exotic decays of the Higgs boson to a pair of pseudoscalars in the $μμ bb$ and $ττ bb$ final states

A search for exotic decays of the Higgs boson (H) with a mass of 125 GeV to a pair of light pseudoscalars a 1 is performed in final states where one pseudoscalar decays to two quarks and the other to a pair of muons or leptons. A data sample of proton–proton collisions at $\sqrt{s}$ = 13 TeV corresponding to an integrated luminosity of 138 fb -1 recorded with the CMS detector is analyzed. No statistically significant excess is observed over the standard model backgrounds. Upper limits are set at 95% confidence level (CL) on the Higgs boson branching fraction to μ μ b b and to τ τ b b via a pair of a 1 s. The limits depend on the pseudoscalar mass m a 1 and are observed to be in the range (0.17–3.3) x 10 -4 and (1.7–7.7) x 10 -2 in the μ μ b b and τ τ b b final states, respectively. In the framework of models with two Higgs doublets and a complex scalar singlet (2HDM+S), the results of the two final states are combined to determine upper limits on the branching fraction ${\mathcal {B}}(\text {H} \rightarrow \text {a}_{1} \text {a}_{1} \rightarrow \ell \ell \text{ b } \text{ b})$ at 95% CL, with ℓ being a muon or a τ lepton. For different types of 2HDM+S, upper bounds on the branching fraction ${\mathcal {B}}(\text {H} \rightarrow \text {a}_{1} \text {a}_{1} )$ are extracted from the combination of the two channels. In most of the Type II 2HDM+S parameter space ${\mathcal {B}}(\text {H} \rightarrow \text {a}_{1} \text {a}_{1} )$, values above 0.23 are excluded at 95% CL for m a 1 values between 15 and 60 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

C HIMERA : A Massively Parallel Code for Core-collapse Supernova Simulations

Herein we provide a detailed description of the C HIMERA code, a code developed to model core collapse supernovae (CCSNe) in multiple spatial dimensions. The CCSN explosion mechanism remains the subject of intense research. Progress to date demonstrates that it involves a complex interplay of neutrino production, transport, and interaction in the stellar core, three-dimensional stellar core fluid dynamics and its associated instabilities, nuclear burning, and the fundamental physics of the neutrino–stellar core weak interactions and the equations of state of all stellar core constituents—particularly, the nuclear equation of state associated with core nucleons, both free and bound in nuclei. C HIMERA , by incorporating detailed neutrino transport, realistic neutrino–matter interactions, three-dimensional hydrodynamics, realistic nuclear, leptonic, and photonic equations of state, and a nuclear reaction network, along with other refinements, can be used to study the role of neutrino radiation, hydrodynamic instabilities, and a variety of input physics in the explosion mechanism itself. It can also be used to compute observables such as neutrino signatures, gravitational radiation, and the products of nucleosynthesis associated with CCSNe. The code contains modules for neutrino transport, multidimensional compressible hydrodynamics, nuclear reactions, a variety of neutrino interactions, equations of state, and modules to provide data for post-processing observables such as the products of nucleosynthesis, and gravitational radiation. C HIMERA is an evolving code, being updated periodically with improved input physics and numerical refinements. We detail here the current version of the code, from which future improvements will stem, which can in turn be described as needed in future publications.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2018

Robust Metric-Aligned Quad-Dominant Meshing Using L(sub p) Centroidal Voronoi Tessellation

We introduce a meshing algorithm that can be used to both generate and adapt meshes for bounded domains in an anisotropic manner. This is particularly beneficial when anisotropic flow features like shock waves or contact discontinuities are present in the computational domain. The algorithm presented in this paper is based upon meshing under the imposed Riemannian metric tensor, which controls the orientation and size of the mesh elements. In this way there is no need for user intervention to recognize these features. We demonstrate that the method indeed aligns the elements with the underlying metric and produces right-angled simplices that can be recombined into quadrilateral elements. The aim is to eventually incorporate this meshing strategy in the monolithic high-order spectral element solver that is currently being developed at NASA Ames. This paper has two main contributions: First, we demonstrate that we can generate quad-dominant metric-aligned meshes for bounded domains using a generalized form of L(sub p)-Centroidal Voronoi Tessellation (L(sub p)-CVT). Unlike previous works, we do not rely on a background mesh and discretize the bounded domain in a hierarchical way by first discretizing the boundaries and then the volume using the underlying metric. Second, we present an alternative for clipping the Voronoi cells on the boundary, which is common practice in CVT-based meshing algorithms, by reconstructing the Voronoi cells using the defined metric field. In this way we avoid the geometrical complexity of the clipping procedure and we show that we evaluate the energy and its gradient correctly. We show that the reconstruction of the computational domain is consistent with the Lloyds’ algorithm that is used to compute the L(sub p)-CVT.

Centroidal↗
DOE OSTI2025

Harnessing on-machine metrology data for prints with a surrogate model for laser powder directed energy deposition

In this study, we leverage the massive amount of multi-modal on-machine metrology data generated from Laser Powder Directed Energy Deposition (LP-DED) to construct a comprehensive surrogate model of the 3D printing process. By employing Dynamic Mode Decomposition with Control (DMDc), a data-driven technique, we capture the complex physics inherent in this extensive dataset. This physics-based surrogate model emphasizes thermodynamically significant quantities, enabling us to accurately predict key process outcomes. The model ingests 21 process parameters, including laser power, scan rate, and position, while providing outputs such as melt pool temperature, melt pool size, and other essential observables. Furthermore, it incorporates uncertainty quantification to provide bounds on these predictions, enhancing reliability and confidence in the results. We then deploy the surrogate model on a new, unseen part and monitor the printing process as validation of the method. Our experimental results demonstrate that the predictions align with actual measurements with high accuracy, confirming the effectiveness of our approach. Furthermore, this methodology not only facilitates real-time predictions but also operates at process-relevant speeds, establishing a basis for implementing feedback control in LP-DED.

Digital twins↗
DOE OSTI2021

Computational studies reveal Fluorine based quinolines to be potent inhibitors for proteins involved in SARS-CoV-2 assembly

World is witnessing one of the worst pandemics of this century caused by SARS-CoV-2 virus which has affected millions of individuals. Despite rapid efforts to develop vaccines and drugs for COVID-19, the disease is still not under control. Chloroquine (CQ) and Hydroxychloroquine (HCQ) are two very promising inhibitors which have shown positive effect in combating the disease in preliminary experimental studies, but their use was reduced due to severe side-effects. Here, we performed a theoretical investigation of the same by studying the binding of the molecules with SARS-COV-2 Spike protein, the complex formed by Spike and ACE2 human receptor and a human serine protease TMPRSS2 which aids in cleavage of the Spike protein to initiate the viral activation in the body. Both the molecules had shown very good docking energies in the range of -6kcal/mol. Subsequently, we did a high throughput screening for other potential quinoline candidates which could be used as inhibitors. From the large pool of ligand candidates, we shortlisted the top three ligands (binding energy -8kcal/mol). We tested the stability of the docked complexes by running Molecular Dynamics (MD) simulations where we observed the stability of the quinoline analogues with the Spike-ACE2 and TMPRSS2 nevertheless the quinolines were not stable with the Spike protein alone. Thus, although the inhibitors bond very well with the protein molecules their intrinsic binding affinity depends on the protein dynamics. Moreover, the quinolines were stable when bound to electronegative pockets of Spike-ACE2 or TMPRSS2 but not with Viral Spike protein. We also observed that a Fluoride based compound: 3-[3-(Trifluoromethyl)phenyl]quinoline helps the inhibitor to bind with both Spike-ACE2 and TMPRSS2 with equal probability. The molecular details presented in this study would be very useful for developing quinoline based drugs for COVID-19 treatment.

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

Electron Transfer in Microemulsion-Based Electrolytes

The use of flowing electrochemical reactors, for example, in redox flow batteries and in various electrosynthesis processes, is increasing. This technology has the potential to be of central significance in the increased deployment of renewable electricity for carbon-neutral processes. A key element of optimizing efficiency of electrochemical reactors is the combination of high solution conductivity and reagent solubility. In this work, we show a substantial rate of charge transfer for an electrochemical reaction occurring in a microemulsion containing electroactive material is loaded inside the nonpolar (toluene) subphase of the microemulsion. The measured rate constant translates to an exchange current density comparable to that in redox flow batteries. The rate could be controlled by the surfactant, which maintains partitioning of reactants and products by forming an interfacial region with ions in the aqueous phase in close proximity. The hypothesized echanism is evocative of membrane-bound enzymatic reactions. Achieving sufficient rates of electrochemical reaction is the product of an effort designed to establish a reaction condition that meets the requirements of electrochemical reactors using microemulsions to realize a separation of conducting and reactive elements of the solution, opening a door to the broad use of microemulsions to effect controlled electrochemical reactions as steps in more complex processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Trapping Ca + inside a molecular cavity: computational study of the potential energy surfaces for Ca + -[ n ]cycloparaphenylene, n = 5–12

Ion trap quantum computing utilizes electronic states of atomic ions such as Ca + to encode information on to a qubit. To explore the fundamental properties of Ca + inside molecular cavities, we describe here a computational study of Ca + bound inside neutral [n]-cycloparaphenylenes (n = 5–12), often referred to as “nanohoops”. This ab initio study characterizes optimized structures, harmonic vibrational frequencies, potential energy surfaces, and ion molecular orbital distortion as functions of increasing nanohoop size. Here the results of this work provide a first step in guiding experimental studies of the spectroscopy of these ion-molecular cavity complexes.

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

Structure of a paramyxovirus polymerase complex reveals a unique methyltransferase-CTD conformation

Paramyxoviruses are enveloped, nonsegmented, negative-strand RNA viruses that cause a wide spectrum of human and animal diseases. The viral genome, packaged by the nucleoprotein (N), serves as a template for the polymerase complex, composed of the large protein (L) and the homo-tetrameric phosphoprotein (P). The ~250-kDa L possesses all enzymatic activities necessary for its function but requires P in vivo. Structural information is available for individual P domains from different paramyxoviruses, but how P interacts with L and how that affects the activity of L is largely unknown due to the lack of high-resolution structures of this complex in this viral family. In this study we determined the structure of the L–P complex from parainfluenza virus 5 (PIV5) at 4.3-Å resolution using cryoelectron microscopy, as well as the oligomerization domain (OD) of P at 1.4-Å resolution using X-ray crystallography. P-OD associates with the RNA-dependent RNA polymerase domain of L and protrudes away from it, while the X domain of one chain of P is bound near the L nucleotide entry site. The methyltransferase (MTase) domain and the C-terminal domain (CTD) of L adopt a unique conformation, positioning the MTase active site immediately above the poly-ribonucleotidyltransferase domain and near the likely exit site for the product RNA 5' end. Our study reveals a potential mechanism that mononegavirus polymerases may employ to switch between transcription and genome replication. This knowledge will assist in the design and development of antivirals against paramyxoviruses.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1986

A design for a new catalog manager and associated file management for the Land Analysis System (LAS)

Due to the larger number of different types of files used in an image processing system, a mechanism for file management beyond the bounds of typical operating systems is necessary. The Transportable Applications Executive (TAE) Catalog Manager was written to meet this need. Land Analysis System (LAS) users at the EROS Data Center (EDC) encountered some problems in using the TAE catalog manager, including catalog corruption, networking difficulties, and lack of a reliable tape storage and retrieval capability. These problems, coupled with the complexity of the TAE catalog manager, led to the decision to design a new file management system for LAS, tailored to the needs of the EDC user community. This design effort, which addressed catalog management, label services, associated data management, and enhancements to LAS applications, is described. The new file management design will provide many benefits including improved system integration, increased flexibility, enhanced reliability, enhanced portability, improved performance, and improved maintainability.

Greenhagen, Cheryl↗
NASA NTRS2001

Complex Correlation Kohn-T Method of Calculating Total and Elastic Cross Sections: Electron-Hydrogen Elastic Scattering - Part 1

We report on the first part of a study of electron-hydrogen scattering, using a method which allows for the ab initio calculation of total and elastic cross sections at higher energies. In its general form the method uses complex 'radial' correlation functions, in a (Kohn) T-matrix formalism. The titled method, abbreviated Complex Correlation Kohn T (CCKT) method, is reviewed, in the context of electron-hydrogen scattering, including the derivation of the equation for the (complex) scattering function, and the extraction of the scattering information from the latter. The calculation reported here is restricted to S-waves in the elastic region, where the correlation functions can be taken, without loss of generality, to be real. Phase shifts are calculated using Hylleraas-type correlation functions with up to 95 terms. Results are rigorous lower bounds; they are in general agreement with those of Schwartz, but they are more accurate and outside his error bounds at a couple of energies,

Bhatia, A. K.↗
NASA NTRS2007

Probabilistic Reasoning for Robustness in Automated Planning

A general-purpose computer program for planning the actions of a spacecraft or other complex system has been augmented by incorporating a subprogram that reasons about uncertainties in such continuous variables as times taken to perform tasks and amounts of resources to be consumed. This subprogram computes parametric probability distributions for time and resource variables on the basis of user-supplied models of actions and resources that they consume. The current system accepts bounded Gaussian distributions over action duration and resource use. The distributions are then combined during planning to determine the net probability distribution of each resource at any time point. In addition to a full combinatoric approach, several approximations for arriving at these combined distributions are available, including maximum-likelihood and pessimistic algorithms. Each such probability distribution can then be integrated to obtain a probability that execution of the plan under consideration would violate any constraints on the resource. The key idea is to use these probabilities of conflict to score potential plans and drive a search toward planning low-risk actions. An output plan provides a balance between the user s specified averseness to risk and other measures of optimality.

Schaffer, Steven↗
DOE OSTI2024

Metadynamics investigation of lanthanide solvation free energy landscapes and insights into separations energetics

Lanthanide ion solvation chemistry in nonaqueous phases is key to understanding and developing effective separation processes for these critical materials. Due to the complexity and inherent disorder of the solution phase, a comprehensive picture of the solvated metal ion is often difficult to generate solely from conventional spectroscopic approaches and electronic structure calculations, particularly in the extractant phase. In this work, we use classical molecular dynamics (MD) simulation with an advanced sampling technique, metadynamics, supplemented by experimental spectroscopy and speciation analysis, to measure lanthanide solvation free energy landscapes. We define coordination-based collective variables to probe the entire range of solvation configurations in the organic phase of lanthanum (La), europium (Eu), and lutetium (Lu) nitrate salts bound with a commonly used extractant, N,N′-dimethyl, N,N′-dioctylhexylethoxymalonamide (DMDOHEMA). The known lanthanide extraction trend of La ≈ Eu > Lu is readily explained by the measured free energy surfaces, which show consistent DMDOHEMA coordination from La to Eu, followed by loss of DMDOHEMA coordination from Eu to Lu. These simulations suggest how ligand crowding at the metal center can control selectivity, in this case resulting in the opposite extraction trend as observed with other conventional extractants, where the enthalpic contribution from increasing lanthanide charge density across the series dominates the extraction energetics. We also find that the presence of inner-sphere water, verified by time-resolved fluorescence, diversifies the accessible solvation structures. As a result, understanding solvation requires consideration of an entire thermodynamic ensemble, rather than the single dominant lowest-energy structure, as is often considered out of necessity in interpretation of spectroscopic data or in electronic structure-based ligand design approaches. In general, we demonstrate how metadynamics uniquely enables investigation of complex, multidimensional solvation energetic landscapes, and how it can explain selectivity trends where extraction is controlled by more complex mechanisms than simple charge density-based selectivity.

Wang, Xiaoyu↗