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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Structural basis for flagellin-induced NAIP5 activation

The NAIP (NLR family apoptosis inhibitory protein)/NLRC4 (NLR family CARD containing protein 4) inflammasome senses Gram-negative bacterial ligand. In the ligand-bound state, the winged helix domain of NAIP forms a steric clash with NLRC4 to open it up. However, how ligand binding activates NAIP is less clear. Here, we investigated the dynamics of the ligand-binding region of inactive NAIP5 and solved the cryo-EM structure of NAIP5 in complex with its specific ligand, FliC from flagellin, at 2.9-Å resolution. The structure revealed a “trap and lock” mechanism in FliC recognition, whereby FliC-D0 C is first trapped by the hydrophobic pocket of NAIP5, then locked in the binding site by ID (insertion domain) and C-terminal tail of NAIP5. The FliC-D0 N domain further inserts into ID to stabilize the complex. According to this mechanism, FliC triggers the conformational change of NAIP5 by bringing multiple flexible domains together.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Antiviral Activity and Crystal Structures of HIV-1 gp120 Antagonists

As part of our effort to discover drugs that target HIV-1 entry, we report the antiviral activity and crystal structures of two novel inhibitors in a complex with a gp120 core. NBD-14204 showed similar antiviral activity against all the clinical isolates tested. The IC50 values were in the range of 0.24–0.9 µM with an overall mean of 0.47 ± 0.03 µM, showing slightly better activity against the clinical isolates than against the lab-adapted HIV-1 HXB2 (IC 50 = 0.96 ± 0.1 µM). Moreover, the antiviral activity of NBD-14208 was less consistent, showing a wider range of IC 50 values (0.66–5.7 µM) with an overall mean of 3 ± 0.25 µM and better activity against subtypes B and D (Mean IC 50 2.2–2.5 µM) than the A, C and Rec viruses (Mean IC 50 2.9–3.9 µM). SI of NBD-14204 was about 10-fold higher than NBD-14208, making it a better lead compound for further optimization. In addition, we tested these compounds against S375Y and S375H mutants of gp120, which occurred in some clades and observed these to be sensitive to NBD-14204 and NBD-14208. These inhibitors also showed modest activity against HIV-1 reverse transcriptase. Furthermore, we determined the crystal structures of both inhibitors in complexes with gp120 cores. As expected, both NBD-14204 and NBD-14208 bind primarily within the Phe43 cavity. It is noteworthy that the electron density of the thiazole ring in both structures was poorly defined due to the flexibility of this scaffold, suggesting that these compounds maintain substantial entropy, even when bound to the Phe43 cavity.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1979

Semiclassical theory of electronically nonadiabatic transitions in molecular collision processes

An introductory account of the semiclassical theory of the S-matrix for molecular collision processes is presented, with special emphasis on electronically nonadiabatic transitions. This theory is based on the incorporation of classical mechanics with quantum superposition, and in practice makes use of the analytic continuation of classical mechanics into the complex space of time domain. The relevant concepts of molecular scattering theory and related dynamical models are described and the formalism is developed and illustrated with simple examples - collinear collision of the A+BC type. The theory is then extended to include the effects of laser-induced nonadiabatic transitions. Two bound continuum processes collisional ionization and collision-induced emission also amenable to the same general semiclassical treatment are discussed.

Lam, K. S.↗
NASA NTRS1984

A geometric modeler based on a dual-geometry representation polyhedra and rational b-splines

For speed and data base reasons, solid geometric modeling of large complex practical systems is usually approximated by a polyhedra representation. Precise parametric surface and implicit algebraic modelers are available but it is not yet practical to model the same level of system complexity with these precise modelers. In response to this contrast the GEOMOD geometric modeling system was built so that a polyhedra abstraction of the geometry would be available for interactive modeling without losing the precise definition of the geometry. Part of the reason that polyhedra modelers are effective is that all bounded surfaces can be represented in a single canonical format (i.e., sets of planar polygons). This permits a very simple and compact data structure. Nonuniform rational B-splines are currently the best representation to describe a very large class of geometry precisely with one canonical format. The specific capabilities of the modeler are described.

Klosterman, A. L.↗
NASA NTRS1988

dc-free coset codes

A class of block coset codes with disparity and run-length constraints are studied. They are particularly well suited for high-speed optical fiber links and similar channels, where dc-free pulse formats, channel error control, and low-complexity encoder-decoder implementations are required. The codes are derived by partitioning linear block codes. The encoder and decoder structures are the same as those of linear block codes with only slight modifications. A special class of dc-free coset block codes are derived from BCH codes with specified bounds on minimum distance, disparity, and run length. The codes have low disparity levels (a small running digital sum) and good error-correcting capabilities.

Deng, Robert H.↗
NASA NTRS1995

Equalization and detection for digital communication over nonlinear bandlimited satellite communication channels

This dissertation evaluates receiver-based methods for mitigating the effects due to nonlinear bandlimited signal distortion present in high data rate satellite channels. The effects of the nonlinear bandlimited distortion is illustrated for digitally modulated signals. A lucid development of the low-pass Volterra discrete time model for a nonlinear communication channel is presented. In addition, finite-state machine models are explicitly developed for a nonlinear bandlimited satellite channel. A nonlinear fixed equalizer based on Volterra series has previously been studied for compensation of noiseless signal distortion due to a nonlinear satellite channel. This dissertation studies adaptive Volterra equalizers on a downlink-limited nonlinear bandlimited satellite channel. We employ as figure of merits performance in the mean-square error and probability of error senses. In addition, a receiver consisting of a fractionally-spaced equalizer (FSE) followed by a Volterra equalizer (FSE-Volterra) is found to give improvement beyond that gained by the Volterra equalizer. Significant probability of error performance improvement is found for multilevel modulation schemes. Also, it is found that probability of error improvement is more significant for modulation schemes, constant amplitude and multilevel, which require higher signal to noise ratios (i.e., higher modulation orders) for reliable operation. The maximum likelihood sequence detection (MLSD) receiver for a nonlinear satellite channel, a bank of matched filters followed by a Viterbi detector, serves as a probability of error lower bound for the Volterra and FSE-Volterra equalizers. However, this receiver has not been evaluated for a specific satellite channel. In this work, an MLSD receiver is evaluated for a specific downlink-limited satellite channel. Because of the bank of matched filters, the MLSD receiver may be high in complexity. Consequently, the probability of error performance of a more practical suboptimal MLSD receiver, requiring only a single receive filter, is evaluated.

Gutierrez, Alberto, Jr.↗
NASA NTRS2007

Smart Sensor Node Development, Testing and Implementation for Rocket Propulsion Systems

Successful design and implementation of an Integrated System Health Management (ISHM) approach for rocket propulsion systems requires the capability improve the reliability of complex systems by detecting and diagnosing problems. One of the critical elements in the ISHM is an intelligent sensor node for data acquisition that meets specific requirements for rocket motor testing including accuracy, sample rate and size/weight. Traditional data acquisition systems are calibrated in a controlled environment and guaranteed to perform bounded by their tested conditions. In a real world ISHM system, the data acquisition and signal conditioning needs to function in an uncontrolled environment. Development and testing of this sensor node focuses on a design with the ability to self check in order to extend calibration times, report internal faults and drifts and notify the overall system when the data acquisition is not performing as it should. All of this will be designed within a system that is flexible, requiring little re-design to be deployed on a wide variety of systems. Progress in this design and initial testing of prototype units will be reported.

Mengers, Timothy R.↗
DOE OSTI2021

Topochemical Deintercalation of Li from Layered LiNiB: toward 2D MBene

The pursuit of two-dimensional (2D) borides, MBenes, has proven to be challenging, not the least because of the lack of a suitable precursor prone to the deintercalation. Here, we studied room-temperature topochemical deintercalation of lithium from the layered polymorphs of the LiNiB compound with a considerable amount of Li stored in between [NiB] layers (33 at. % Li). Deintercalation of Li leads to novel metastable borides (Li~ 0.5 NiB) with unique crystal structures. Partial removal of Li is accomplished by exposing the parent phases to air, water, or dilute HCl under ambient conditions. Scanning transmission electron microscopy and solid-state 7 Li and 11 B NMR spectroscopy, combined with X-ray pair distribution function (PDF) analysis and DFT calculations, were utilized to elucidate the novel structures of Li~ 0.5 NiB and the mechanism of Li-deintercalation. We have shown that the deintercalation of Li proceeds via a “zip-lock” mechanism, leading to the condensation of single [NiB] layers into double or triple layers bound via covalent bonds, resulting in structural fragments with Li[NiB] 2 and Li[NiB] 3 compositions. The crystal structure of Li~ 0.5 NiB is best described as an intergrowth of the ordered single [NiB], double [NiB] 2 , or triple [NiB] 3 layers alternating with single Li layers; this explains its structural complexity. Here, the formation of double or triple [NiB] layers induces a change in the magnetic behavior from temperatureindependent paramagnets in the parent LiNiB compounds to the spin-glassiness in the deintercalated Li~ 0.5 NiB counterparts. LiNiB compounds showcase the potential to access a plethora of unique materials, including 2D MBenes (NiB).

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

Structural basis for oligoclonal T cell recognition of a shared p53 cancer neoantigen

Adoptive cell therapy (ACT) with tumor-specific T cells can mediate cancer regression. The main target of tumor-specific T cells are neoantigens arising from mutations in self-proteins. Although the majority of cancer neoantigens are unique to each patient, and therefore not broadly useful for ACT, some are shared. We studied oligoclonal T-cell receptors (TCRs) that recognize a shared neoepitope arising from a driver mutation in the p53 oncogene (p53R175H) presented by HLA-A2. Here we report structures of wild-type and mutant p53–HLA-A2 ligands, as well as structures of three tumor-specific TCRs bound to p53R175H–HLA-A2. These structures reveal how a driver mutation in p53 rendered a self-peptide visible to T cells. The TCRs employ structurally distinct strategies that are highly focused on the mutation to discriminate between mutant and wild-type p53. The TCR–p53R175H–HLA-A2 complexes provide a framework for designing TCRs to improve potency for ACT without sacrificing specificity.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Inelastic scattering in isotopologues of O 2 –Ar: the effects of mass, symmetry, and density of states

The two species considered here, O 2 (oxygen molecule) and Ar (argon-atom), are both abundant components of Earth's atmosphere and hence familiar collision partners in this medium. O 2 is quite reactive and extensively involved in atmospheric chemistry, including Chapman's cycle of the formation and destruction of ozone; while Ar, like N 2 , typically plays the nevertheless crucial role of inert collider. Inert species can provide stabilization to metastable encounter-complexes through the energy transfer associated with inelastic collisions. The interplay of collision frequency and energy transfer efficiency, with state lifetimes and species concentrations, contributes to the rich and varied chemistry and dynamics found in diverse environments ranging from planetary atmospheres to the interstellar and circumstellar media. The nature and density of bound and resonance states, coupled electronic states, symmetry, and nuclear spin-statistics can all play a role. Here, we systematically investigate some of those factors by looking at the O 2 –Ar system, comparing rigorous quantum-scattering calculations for the 16 O 16 O– 40 Ar, 18 O 16 O– 40 Ar, and 18 O 18 O– 40 Ar isotope combinations. A new accurate potential energy surface was constructed for this purpose holding the O 2 bond distance at its vibrationally averaged distance.

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

Structures and membrane interactions of native serotonin transporter in complexes with psychostimulants

The serotonin transporter (SERT) is a member of the SLC6 neurotransmitter transporter family that mediates serotonin reuptake at presynaptic nerve terminals. SERT is the target of both therapeutic antidepressant drugs and psychostimulant substances such as cocaine and methamphetamines, which are small molecules that perturb normal serotonergic transmission by interfering with serotonin transport. Despite decades of studies, important functional aspects of SERT such as the oligomerization state of native SERT and its interactions with potential proteins remain unresolved. Here, we develop methods to isolate SERT from porcine brain (pSERT) using a mild, nonionic detergent, utilize fluorescence-detection size-exclusion chromatography to investigate its oligomerization state and interactions with other proteins, and employ single-particle cryo-electron microscopy to elucidate the structures of pSERT in complexes with methamphetamine or cocaine, providing structural insights into psychostimulant recognition and accompanying pSERT conformations. Methamphetamine and cocaine both bind to the central site, stabilizing the transporter in an outward open conformation. We also identify densities attributable to multiple cholesterol or cholesteryl hemisuccinate (CHS) molecules, as well as to a detergent molecule bound to the pSERT allosteric site. Under our conditions of isolation, we find that pSERT is best described as a monomeric entity, isolated without interacting proteins, and is ensconced by multiple cholesterol or CHS molecules.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Quantum algorithm to simulate Lindblad master equations

We present a quantum algorithm for simulating a family of Markovian master equations that can be realized through a probabilistic application of unitary channels and state preparation. Our approach employs a second-order product formula for the Lindblad master equation, achieved by decomposing the dynamics into dissipative and Hamiltonian components and replacing the dissipative segments with randomly compiled, easily implementable elements. The sampling approach eliminates the need for ancillary qubits to simulate the dissipation process and reduces the gate complexity in terms of the number of jump operators. We provide a rigorous performance analysis of the algorithm. We also extend the algorithm to time-dependent Lindblad equations, generalize the family of Markovian master equations it can be applied to, and explore applications beyond the Markovian noise model. A new error bound, in terms of the diamond norm, for second-order product formulas for time-dependent Liouvillians is provided that might be of independent interest. Published by the American Physical Society 2025

Borras, Evan (ORCID:000900017709037X)↗
DOE OSTI2020

Direct Numerical Simulation of the Flow through a Randomly Packed Pebble Bed

The proposition for molten salt and high-temperature gas-cooled reactors has increased the focus on the dynamics and physics in randomly packed pebble beds. Research is being conducted on the validity of these designs as a possible contestant for the fourth-generation nuclear power systems. A detailed understanding of the coolant flow behavior is required in order to ensure proper cooling of the reactor core during normal and accident conditions. In order to increase the understanding of the flow through these complex geometries and enhance the accuracy of lower-fidelity modeling, high-fidelity approaches such as direct numerical simulation (DNS) can be utilized. Nek5000, a spectral-element computational fluid dynamics (CFD) code, was used to develop DNS fluid flow data. The flow domain consisted of 147 pebbles enclosed by a bounding wall. In the work presented, the Reynolds numbers ranged from 430 to 1050 based on the pebble diameter and inlet velocity. Characteristics of the flow domain such as volume averaged porosity, axial porosity, and radial porosity were studied and compared with correlations available in the literature. Friction factors from the DNS results for all Reynolds numbers were compared with correlations in the literature. The first- and second-order statistics show good agreement with the available experimental data. Turbulence length scales were analyzed in the flow. Reynolds stress anisotropy was characterized by utilizing invariant analysis. Overall, the results of the analysis in this study provide deeper understanding of the flow behavior and the effect of the wall in packed beds.

Yildiz, Mustafa Alper↗
NASA NTRS1975

Positronium-hydrogen elastic scattering

Elastic scattering of positronium atoms by hydrogen atoms below the excitation threshold at 5.1 eV is investigated with the investigation limited to the spin-zero (singlet) state of the two electrons. Nonresonant S-wave phase shifts have been obtained from normalizable trial functions by extracting the center-of-mass wave function and examining its spatial behavior. An effective-range expansion is fitted to the phase shifts and the previously obtained positronium-hydride bound-state energy to yield a scattering length approximately equal to 5.3 Bohr radii as compared with Fraser's (1961) corrected exchange result of 7.28 Bohr radii. The stabilization method suggests that a resonance occurs at a scattering energy of 4.5 eV, about 0.6 eV below the excitation threshold. Using the complex-rotation method, evidence is obtained which confirms the existence of the resonance, and its width is estimated to be about 0.06 eV.

Drachman, R. J.↗
NASA NTRS2011

Experimental Tests of UltraFlex Array Designs in Low Earth Orbital and Geosynchronous Charging Environments

The present ground based investigations give the first definitive look describing the expected on-orbit charging behavior of Orion UltraFlex array coupons in the Low Earth Orbital and Geosynchronous Environments. Furthermore, it is important to note that the LEO charging environment also applies to the International Space Station as well as to the lunar mission charging environments. The GEO charging environment includes the bounding case for all lunar orbital and lunar surface mission environments. The UltraFlex thin film photovoltaic array technology has been targeted to become the sole power system for life support and on-orbit power for the manned Aires Crew Exploration Vehicle. It is therefore, crucial to gain an understanding of the complex charging behavior to answer some of the basic performance and survivability issues in an attempt to ascertain that a single UltraFlex array design will be able to cope with the projected worst case LEO and GEO charging environments. Testing was limited to four array coupons, two coupons each from two different array manufactures, Emcore and Spectrolab. The layout of each array design is identical and varies only in the actual cell technology used. The individual array cells from each manufacturer have an antireflection layered coating and come in two different varieties either uncoated (only AR coating) or coated with a thin conducting ITO layer. The LEO Plasma tests revealed that all four coupons passed the arc threshold -120 V bias tests. GEO electron gun charging tests revealed that only front side area of ITO coated coupons passed tests. Only the Emcore AR array passed backside Stage 2 GEO Tests.

Galofaro, Joel T.↗
NASA NTRS2010

Request-Driven Schedule Automation for the Deep Space Network

The DSN Scheduling Engine (DSE) has been developed to increase the level of automated scheduling support available to users of NASA s Deep Space Network (DSN). We have adopted a request-driven approach to DSN scheduling, in contrast to the activity-oriented approach used up to now. Scheduling requests allow users to declaratively specify patterns and conditions on their DSN service allocations, including timing, resource requirements, gaps, overlaps, time linkages among services, repetition, priorities, and a wide range of additional factors and preferences. The DSE incorporates a model of the key constraints and preferences of the DSN scheduling domain, along with algorithms to expand scheduling requests into valid resource allocations, to resolve schedule conflicts, and to repair unsatisfied requests. We use time-bounded systematic search with constraint relaxation to return nearby solutions if exact ones cannot be found, where the relaxation options and order are under user control. To explore the usability aspects of our approach we have developed a graphical user interface incorporating some crucial features to make it easier to work with complex scheduling requests. Among these are: progressive revelation of relevant detail, immediate propagation and visual feedback from a user s decisions, and a meeting calendar metaphor for repeated patterns of requests. Even as a prototype, the DSE has been deployed and adopted as the initial step in building the operational DSN schedule, thus representing an important initial validation of our overall approach. The DSE is a core element of the DSN Service Scheduling Software (S(sup 3)), a web-based collaborative scheduling system now under development for deployment to all DSN users.

Johnston, Mark D.↗
DOE OSTI2023

Bounding Pressure and Flammability Evaluations for a Department of Energy Standard Canister Loaded with Aluminum-Clad Spent Fuel

This report presents bounding pressurization and flammability evaluations from the radiolytic gas generation expected during extended (>50 years) dry storage of aluminum-clad spent nuclear fuel (ASNF) elements in a sealed Department of Energy (DOE) Standard Canister. The primary questions involving extended ASNF dry storage center around the adequacy of dry storage conditioning processes (i.e., drying) and the behavior of residual hydrated aluminum oxides on the cladding—specifically, the radiolytic breakdown of chemically bound water in these corrosion products. The objectives of the presented work include providing a bounding assessment of the pressure with respect to the DOE Standard Canister’s structural integrity limits and identifying the potential for forming flammable or explosive gas mixtures (i.e., exceedance of the lower flammability limit of the molecular hydrogen [H2] and oxygen [O2] concentrations). The evaluation results confirm the findings of previous, more complex M&S work. That is, the structural integrity of the canister remains unchallenged by a wide margin. Nevertheless, it is important to recognize that the presented pressure calculations consider a full breakdown of the chemisorbed water, including a consequent release of all available H2. In reality, the breakdown of water in these systems will likely remain incomplete, due to competing chemical and radiolytic reactions, thereby attaining an equilibrium in the storage environment.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Molecularly Imprinted Polymer Sensor Empowered by Bound States in the Continuum for Selective Trace-Detection of TGF-beta

The integration of advanced materials and photonic nanostructures can lead to enhanced biodetection capabilities, crucial in clinical scenarios and point-of-care diagnostics, where simplified strategies are essential. Herein, a molecularly imprinted polymer (MIP) photonic nanostructure is demonstrated, which selectively binding to transforming growth factor-beta (TGF-β), in which the sensing transduction is enhanced by bound states in the continuum (BICs). The MIP operating as a synthetic antibody matrix and coupled with BIC resonance, enhances the optical response to TGF-β at imprinted sites, leading to an augmented detection capability, thoroughly evaluated through spectral shift and optical lever analogue readout. The validation underscores the MIP-BIC sensor capability to detect TGF-β in spiked saliva, achieving a limit of detection of 10 fM and a resolution of 0.5 pM at physiological concentrations, with a precision of two orders of magnitude above discrimination threshold in patients. The MIP tailored selectivity is highlighted by an imprinting factor of 52, showcasing the sensor resistance to interference from other analytes. The MIP-BIC sensor architecture streamlines the detection process eliminating the need for complex sandwich immunoassays and demonstrates the potential for high-precision quantification. This positions the system as a robust tool for biomarker detection, especially in real-world diagnostic scenarios.

77 NANOSCIENCE AND NANOTECHNOLOGY↗