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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 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Structure of the human cation–chloride cotransport KCC1 in an outward-open state

Cation–chloride cotransporters (CCCs) catalyze electroneutral symport of Cl - with Na + and/or K + across membranes. CCCs are fundamental in cell volume homeostasis, transepithelia ion movement, maintenance of intracellular Cl - concentration, and neuronal excitability. Here, we present a cryoelectron microscopy structure of human K + –Cl - cotransporter (KCC)1 bound with the VU0463271 inhibitor in an outward-open state. In contrast to many other amino acid–polyamine–organocation transporter cousins, our first outward-open CCC structure reveals that opening the KCC1 extracellular ion permeation path does not involve hinge-bending motions of the transmembrane (TM) 1 and TM6 half-helices. Instead, rocking of TM3 and TM8, together with displacements of TM4, TM9, and a conserved intracellular loop 1 helix, underlie alternate opening and closing of extracellular and cytoplasmic vestibules. We show that KCC1 intriguingly exists in one of two distinct dimeric states via different intersubunit interfaces. Our studies provide a blueprint for understanding the mechanisms of CCCs and their inhibition by small molecule compounds.

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

Spin splitting of dopant edge state in magnetic zigzag graphene nanoribbons

Spin-ordered electronic states in hydrogen-terminated zigzag nanographene give rise to magnetic quantum phenomena that have sparked renewed interest in carbon-based spintronics. Zigzag graphene nanoribbons (ZGNRs)-quasi one-dimensional semiconducting strips of graphene bounded by parallel zigzag edges-host intrinsic electronic edge states that are ferromagnetically ordered along the edges of the ribbon and antiferromagnetically coupled across its width. Despite recent advances in the bottom-up synthesis of GNRs featuring symmetry protected topological phases and even metallic zero mode bands, the unique magnetic edge structure of ZGNRs has long been obscured from direct observation by a strong hybridization of the zigzag edge states with the surface states of the underlying support. Here, we present a general technique to thermodynamically stabilize and electronically decouple the highly reactive spin-polarized edge states by introducing a superlattice of substitutional N-atom dopants along the edges of a ZGNR. First-principles GW calculations and scanning tunnelling spectroscopy reveal a giant spin splitting of low-lying nitrogen lone-pair flat bands by an exchange field (~850 tesla) induced by the ferromagnetically ordered edge states of ZGNRs. Finally, our findings directly corroborate the nature of the predicted emergent magnetic order in ZGNRs and provide a robust platform for their exploration and functional integration into nanoscale sensing and logic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Benchmark calculations of infinite neutron matter with realistic two- and three-nucleon potentials

In this study, we present the equation of state of infinite neutron matter as obtained from highly realistic Hamiltonians that include nucleon-nucleon and three-nucleon coordinate-space potentials. We benchmark three independent many-body methods: Brueckner-Bethe-Goldstone (BBG), Fermi hypernetted chain/single-operator chain (FHNC/SOC), and auxiliary-field diffusion Monte Carlo (AFDMC). We find them to provide similar equations of state when the Argonne v 18 and the Argonne v' 6 nucleon-nucleon potentials are used in combination with the Urbana IX three-body force. Only at densities larger than about 1.5 the nuclear saturation density ( ρ 0 =0.16 fm ⁻3 ) the FHNC/SOC energies are appreciably lower than the other two approaches. The AFDMC calculations carried out with all of the Norfolk potentials fitted to reproduce the experimental trinucleon ground-state energies and nd doublet scattering length yield unphysically bound neutron matter, associated with the formation of neutron droplets. Including tritium β decay in the fitting procedure, as in the second family of Norfolk potentials, mitigates but does not completely resolve this problem. An excellent agreement between the BBG and AFDMC results is found for the subset of Norfolk interactions that do not make neutron-matter collapse, while the FHNC/SOC equations of state are moderately softer.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2013

Risk-Constrained Dynamic Programming for Optimal Mars Entry, Descent, and Landing

A chance-constrained dynamic programming algorithm was developed that is capable of making optimal sequential decisions within a user-specified risk bound. This work handles stochastic uncertainties over multiple stages in the CEMAT (Combined EDL-Mobility Analyses Tool) framework. It was demonstrated by a simulation of Mars entry, descent, and landing (EDL) using real landscape data obtained from the Mars Reconnaissance Orbiter. Although standard dynamic programming (DP) provides a general framework for optimal sequential decisionmaking under uncertainty, it typically achieves risk aversion by imposing an arbitrary penalty on failure states. Such a penalty-based approach cannot explicitly bound the probability of mission failure. A key idea behind the new approach is called risk allocation, which decomposes a joint chance constraint into a set of individual chance constraints and distributes risk over them. The joint chance constraint was reformulated into a constraint on an expectation over a sum of an indicator function, which can be incorporated into the cost function by dualizing the optimization problem. As a result, the chance-constraint optimization problem can be turned into an unconstrained optimization over a Lagrangian, which can be solved efficiently using a standard DP approach.

Ono, Masahiro↗
DOE OSTI2023

Reduced dynamic complexity allows structure elucidation of an excited state of KRAS G13D

Localized dynamics of RAS, including regions distal to the nucleotide-binding site, is of high interest for elucidating the mechanisms by which RAS proteins interact with effectors and regulators and for designing inhibitors. Among several oncogenic mutants, methyl relaxation dispersion experiments reveal highly synchronized conformational dynamics in the active (GMPPNP-bound) KRAS G13D , which suggests an exchange between two conformational states in solution. Methyl and 31 P NMR spectra of active KRAS G13D in solution confirm a two-state ensemble interconverting on the millisecond timescale, with a major Pγ atom peak corresponding to the dominant State 1 conformation and a secondary peak indicating an intermediate state different from the known State 2 conformation recognized by RAS effectors. High-resolution crystal structures of active KRAS G13D and KRAS G13D -RAF1 RBD complex provide snapshots of the State 1 and 2 conformations, respectively. We use residual dipolar couplings to solve and cross-validate the structure of the intermediate state of active KRAS G13D , showing a conformation distinct from those of States 1 and 2 outside the known flexible switch regions. The dynamic coupling between the conformational exchange in the effector lobe and the breathing motion in the allosteric lobe is further validated by a secondary mutation in the allosteric lobe, which affects the conformational population equilibrium.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2007

An Experimental Investigation of the Laminar Flamelet Concept for Soot Properties

The soot properties of round, nonbuoyant, laminar jet diffusion flames are described, based on experiments at microgravity carried out on orbit during three flights of the Space Shuttle Columbia, (Flights STS-83, 94 and 107). Experimental conditions included ethylene- and propane-fueled flames burning in still air at an ambient temperature of 300 K and ambient pressures of 35-100 kPa. Measurements included soot volume fraction distributions using deconvoluted laser extinction imaging, and soot temperature distributions using deconvoluted multiline emission imaging. Flowfield modeling based on the work of Spalding is presented. The present work explores whether soot properties of these flames are universal functions of mixture fraction, i.e., whether they satisfy soot state relationships. Measurements are presented, including radiative emissions and distributions of soot temperature and soot volume fraction. It is shown that most of the volume of these flames is bounded by the dividing streamline and thus should follow residence time state relationships. Most streamlines from the fuel supply to the surroundings are found to exhibit nearly the same maximum soot volume fraction and temperature. The radiation intensity along internal streamlines also is found to have relatively uniform values. Finally, soot state relationships were observed, i.e., soot volume fraction was found to correlate with estimated mixture fraction for each fuel/pressure selection. These results support the existence of soot property state relationships for steady nonbuoyant laminar diffusion flames, and thus in a large class of practical turbulent diffusion flames through the application of the laminar flamelet concept.

Diez, F. J.↗
NASA NTRS1992

Simultaneous H2/H-infinity optimal control - The state feedback case

A simultaneous H2/H-infinity control problem is considered. This problem seeks to minimize the H2 norm of a closed-loop transfer matrix while simultaneously satisfying a prescribed H-infinity norm bound on some other closed-loop transfer matrix by utilizing dynamic state feedback controllers. Such a problem was formulated earlier by Rotea and Khargonekar (1991) who considered only so called regular problems. Here, for a class of singular problems, necessary and sufficient conditions are established so that the posed simultaneous H2/H-infinity problem is solvable by using state feedback controllers. The class of singular problems considered have a left invertible transfer function matrix from the control input to the controlled output which is used for the H2 norm performance measure. This class of problems subsumes the class of regular problems.

Saberi, Ali↗
DOE OSTI2023

Granger Causality for prediction in Dynamic Mode Decomposition: Application to power systems

Here, the dynamic mode decomposition (DMD) technique extracts the dominant modes characterizing the innate dynamical behavior of the system within the measurement data. For appropriate identification of dominant modes from the measurement data, the DMD algorithm necessitates ensuring the quality of the input measurement data sequences. On that account, for validating the usability of the dataset for the DMD algorithm, the paper proposed two conditions: Persistence of excitation (PE) and the Granger Causality Test (GCT). The virtual data sequences are designed with the hankel matrix representation such that the dimensions of the subspace spanning the essential system modes are increased with the addition of new state variables. The PE condition provides the lower bound for the trajectory length, and the GCT provides the order of the model. Satisfying the PE condition enables estimating an approximate linear model, but the predictability with the identified model is only assured with the temporal causation among data searched with GCT. The proposed methodology is validated with the application for coherency identification (CI) in a multi-machine power system (MMPS), an essential phenomenon in transient stability analysis. The significance of PE condition and GCT is demonstrated through various case studies implemented on 22 bus six generator system.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Study of Nucleon Resonance Electroexcitations at Jefferson Lab

Nucleons are the most fundamental three-body systems in Nature. During the last decade crucial progress has been achieved in the exploration of the spectrum and the structure of nucleon resonances. Studies of exclusive ?N, ?+??p, K?, and K? electroproduction off protons on the evolution of the electrocouplings with photon virtuality Q2 using the CLAS spectrometer has revealed a complex interplay between an inner core of three dressed quarks surrounded by an external meson-baryon cloud. CLAS12 is the only facility capable of extending these results on the electrocouplings into the unexplored Q2 range, spanning the domain of quark momenta where ? 50% of hadron mass is generated. The increase of the CEBAF energy and the upgrade of the CLAS12 spectrometer to measure exclusive electroproduction channels at higher luminosity and photon virtualities will offer a unique opportunity to explore how the dominant part of hadron mass and the bound three-quark structure of the resonant states emerge from QCD.

Achenbach, Patrick↗
NASA NTRS1977

Performance and emissions of a catalytic reactor with propane, diesel, and Jet A fuels

Tests were made to determine the performance and emissions of a catalytic reactor operated with propane, No. 2 diesel, and Jet A fuels. A 12-cm diameter and 16-cm long catalytic reactor using a proprietary noble metal catalyst was operated at an inlet temperature of 800 K, a pressure of 300,000 Pa and reference velocities of 10 to 15 m/s. No significant differences between the performance of the three fuels were observed when 98.5 percent purity propane was used. The combustion efficiency for 99.8-percent purity propane tested later was significantly lower, however. The diesel fuel contained 135 ppm of bound nitrogen and consequently produced the highest NOx emissions of the three fuels. As much as 85 percent of the bound nitrogen was converted to NOx. Steady-state emissions goals based on half the most stringent proposed automotive standards were met when the reactor was operated at an adiabatic combustion temperature higher than 1350 K with all fuels except the 99.8-percent purity propane. With that fuel, a minimum temperature of 1480 K was required.

Anderson, D. N.↗
NASA NTRS1977

Robustness of linear quadratic state feedback designs in the presence of system uncertainty

The paper deals with the problem of expressing the robustness (stability) property of a linear quadratic state feedback (LQSF) design quantitatively in terms of bounds on the perturbations (modeling errors or parameter variations) in the system matrices so that the closed-loop system remains stable. Nonlinear time-varying and linear time-invariant perturbations are considered. The only computation required in obtaining a measure of the robustness of an LQSF design is to determine the eigenvalues of two symmetric matrices determined when solving the algebraic Riccati equation corresponding to the LQSF design problem. Results are applied to a complex dynamic system consisting of the flare control of a STOL aircraft. The design of the flare control is formulated as an LQSF tracking problem.

Patel, R. V.↗
NASA NTRS1986

Dynamic compensator design for robust stability of linear uncertain systems

This paper presents a robust linear dynamic compensator design algorithm for linear uncertain systems whose parameters vary within given bounded sets. The algorithm explicitly incorporates the structure of the uncertainty into the design procedure and utilizes the elemental perturbation bounds developed recently. The special cases of linear state feedback and measurement feedback controllers are considered and the relative trade offs are discussed. The design algorithm is illustrated with the help of a simple example.

Yedavalli, R. K.↗
DOE OSTI2021

Vascular K ATP channel structural dynamics reveal regulatory mechanism by Mg-nucleotides

Vascular tone is dependent on smooth muscle K ATP channels comprising pore-forming Kir6.1 and regulatory SUR2B subunits, in which mutations cause Cantú syndrome. Unique among K ATP isoforms, they lack spontaneous activity and require Mg-nucleotides for activation. Structural mechanisms underlying these properties are unknown. Here, we determined cryogenic electron microscopy structures of vascular K ATP channels bound to inhibitory ATP and glibenclamide, which differ informatively from similarly determined pancreatic K ATP channel isoform (Kir6.2/SUR1). Unlike SUR1, SUR2B subunits adopt distinct rotational “propeller” and “quatrefoil” geometries surrounding their Kir6.1 core. The glutamate/aspartate-rich linker connecting the two halves of the SUR-ABC core is observed in a quatrefoil-like conformation. Molecular dynamics simulations reveal MgADP-dependent dynamic tripartite interactions between this linker, SUR2B, and Kir6.1. The structures captured implicate a progression of intermediate states between MgADP-free inactivated, and MgADP-bound activated conformations wherein the glutamate/aspartate-rich linker participates as mobile autoinhibitory domain, suggesting a conformational pathway toward K ATP channel activation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

A Survey on Error-Bounded Lossy Compression for Scientific Datasets

Error-bounded lossy compression has been effective in significantly reducing the data storage/transfer burden while preserving the reconstructed data fidelity very well. Many error-bounded lossy compressors have been developed for a wide range of parallel and distributed use cases for years. They are designed with distinct compression models and principles, such that each of them features particular pros and cons. In this article, we provide a comprehensive survey of emerging error-bounded lossy compression techniques. The key contribution is fourfold. (1) We summarize a novel taxonomy of lossy compression into six classic models. (2) We provide a comprehensive survey of 10 commonly used compression components/modules. (3) We summarized pros and cons of 47 state-of-the-art lossy compressors and present how state-of-the-art compressors are designed based on different compression techniques. (4) We discuss how customized compressors are designed for specific scientific applications and use-cases. We believe this survey is useful to multiple communities including scientific applications, high-performance computing, lossy compression, and big data.

Error-Bounded Lossy Compression↗
DOE OSTI2026

Free Energy and Flexibility Analysis of Autoinhibited Human BRAF

The RAF serine/threonine protein kinases function as direct effectors of RAS in the intracellular transmission of extracellular growth signals, and they are key targets for drug discovery, given the high incidence of oncogenic mutations in RAF and other components of this signaling pathway. In its inactive state, RAF is held in an autoinhibited conformation in the cytosol through a combination of intramolecular interactions and binding to a regulatory 14−3−3 protein dimer. Activation of RAF is initiated by its interaction with membrane-localized GTP-bound RAS, which induces conformational changes that release RAF from its autoinhibited state. However, the molecular mechanisms governing RAF activation remain incomplete, largely due to the challenges in experimentally capturing the intermediate conformational states in this process. To address this gap, we developed a comprehensive all-atom model of BRAF based on existing cryo-EM structures. Using this model, we performed extensive molecular dynamics simulations to evaluate the stability and free energy landscape of autoinhibited BRAF in solution. Our analysis reveals conformational flexibility within the autoinhibited complex, suggesting that this dynamic behavior may play a role in facilitating BRAF activation upon engagement with the membrane-bound RAS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗