Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “functional replacement”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Prediction of the Al-rich part of the Al-Cu phase diagram using cluster expansion and statistical mechanics

In this work, the thermodynamic properties of α-Al and other phases (GP zones, θ'', θ' and θ) in the Al-rich part of the Al-Cu system have been obtained by means of the cluster expansion formalism in combination with statistical mechanics. This information was used to build the Al-rich part of the Al-Cu phase-diagram taking into account vibrational entropic contributions for θ', as those of the other phases were negligible. The simulation predictions of the phase boundaries between α-Al and either θ'', θ' or θ phases as a function of temperature are in good agreement with experimental data and extend the phase boundaries to a wider temperature range. The DFT calculations reveal the presence of a number of metastable Guinier-Preston-zone type configurations that may coexist with α-Al and θ'' at low temperatures. They also demonstrate that θ' is the stable phase below 550K but it is replaced by θ above this temperature due to the vibrational entropic contribution to the Gibbs energy of θ'. This work shows how the combination of cluster expansion and statistical mechanics can be used to expand our knowledge of the phase diagram of metallic alloys and to provide Gibbs free energies of different phases that can be used as input in mesoscale simulations of precipitation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Synthetic Access to a Framework-Stabilized and Fully Sulfided Analogue of an Anderson Polyoxometalate that is Catalytically Competent for Reduction Reactions

Polyoxometalates (POMs) featuring 7, 12, 18, or more redox-accessible transition metal ions are ubiquitous as selective catalysts, especially for oxidation reactions. The corresponding synthetic and catalytic chemistry of stable, discrete, capping-ligand-free polythiometalates (PTMs), which could be especially attractive for reduction reactions, is much less well developed. Among the challenges are the propensity of PTMs to agglomerate and the tendency for agglomeration to block reactant access of catalyst active sites. Nevertheless, the pervasive presence of transition metal sulfur clusters metalloenzymes or cofactors that catalyze reduction reactions and the justifiable proliferation of studies of two-dimensional (2D) metal-chalcogenides as reduction catalysts point to the promise of well-defined and controllable PTMs as reduction catalysts. Here, we report the fabrication of agglomeration-immune, reactant-accessible, capping-ligand-free Co II Mo 6 IV S 24 n– clusters as periodic arrays in a water-stable, hierarchically porous Zr-metal–organic framework (MOF; NU1K) by first installing a disk-like Anderson polyoxometalate, Co III Mo 6 VI O 24 m– , in size-matched micropores where the siting is established via difference electron density (DED) X-ray diffraction (XRD) experiments. Flowing H 2 S, while heating, reduces molybdenum(VI) ions to Mo(IV) and quantitatively replaces oxygen anions with sulfur anions (S 2– , HS – , S 2 2– ). DED maps show that MOF-templated POM-to-PTM conversion leaves clusters individually isolated in open-channel-connected micropores. Importantly, the structure of the immobilized cluster as determined, in part, by X-ray photoelectron spectroscopy (XPS), X-ray absorption fine structure (XAFS) analysis, and pair distribution function (PDF) analysis of total X-ray scattering agrees well with the theoretically simulated structure. PTM@MOF displays both electrocatalytic and photocatalytic competency for hydrogen evolution. Nevertheless, the initially installed PTM appears to be a precatalyst, gaining competency only after the loss of ~3 to 6 sulfurs and exposure to hydride-forming metal ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

Space Station Freedom electrical performance model

The baseline Space Station Freedom electric power system (EPS) employs photovoltaic (PV) arrays and nickel hydrogen (NiH2) batteries to supply power to housekeeping and user electrical loads via a direct current (dc) distribution system. The EPS was originally designed for an operating life of 30 years through orbital replacement of components. As the design and development of the EPS continues, accurate EPS performance predictions are needed to assess design options, operating scenarios, and resource allocations. To meet these needs, NASA Lewis Research Center (LeRC) has, over a 10 year period, developed SPACE (Station Power Analysis for Capability Evaluation), a computer code designed to predict EPS performance. This paper describes SPACE, its functionality, and its capabilities.

Hojnicki, Jeffrey S.↗
NASA NTRS2002

Intact vinculin protein is required for control of cell shape, cell mechanics, and rac-dependent lamellipodia formation

Studies were carried out using vinculin-deficient F9 embryonic carcinoma (gamma229) cells to analyze the relationship between structure and function within the focal adhesion protein vinculin, in the context of control of cell shape, cell mechanics, and movement. Atomic force microscopy studies revealed that transfection of the head (aa 1-821) or tail (aa 811-1066) domain of vinculin, alone or together, was unable to fully reverse the decrease in cell stiffness, spreading, and lamellipodia formation caused by vinculin deficiency. In contrast, replacement with intact vinculin completely restored normal cell mechanics and spreading regardless of whether its tyrosine phosphorylation site was deleted. Constitutively active rac also only induced extension of lamellipodia when microinjected into cells that expressed intact vinculin protein. These data indicate that vinculin's ability to physically couple integrins to the cytoskeleton, to mechanically stabilize cell shape, and to support rac-dependent lamellipodia formation all appear to depend on its intact three-dimensional structure.

Non-NASA Center↗
NASA NTRS2008

Quantum-Inspired Maximizer

A report discusses an algorithm for a new kind of dynamics based on a quantum- classical hybrid-quantum-inspired maximizer. The model is represented by a modified Madelung equation in which the quantum potential is replaced by different, specially chosen 'computational' potential. As a result, the dynamics attains both quantum and classical properties: it preserves superposition and entanglement of random solutions, while allowing one to measure its state variables, using classical methods. Such optimal combination of characteristics is a perfect match for quantum-inspired computing. As an application, an algorithm for global maximum of an arbitrary integrable function is proposed. The idea of the proposed algorithm is very simple: based upon the Quantum-inspired Maximizer (QIM), introduce a positive function to be maximized as the probability density to which the solution is attracted. Then the larger value of this function will have the higher probability to appear. Special attention is paid to simulation of integer programming and NP-complete problems. It is demonstrated that the problem of global maximum of an integrable function can be found in polynomial time by using the proposed quantum- classical hybrid. The result is extended to a constrained maximum with applications to integer programming and TSP (Traveling Salesman Problem).

Zak, Michail↗
NASA NTRS2016

Experiences with Extra-Vehicular Activities in Response to Critical ISS Contingencies

The maturation of the International Space Station (ISS) design from the proposed Space Station Freedom to today's current implementation resulted in external hardware redundancy vulnerabilities in the final design. Failure to compensate for or respond to these vulnerabilities could put the ISS in a posture to where it could no longer function as a habitable space station. In the first years of ISS assembly, these responses were to largely be addressed by the continued resupply and Extra-Vehicular Activity (EVA) capabilities of the Space Shuttle. Even prior to the decision to retire the Space Shuttle, it was realized that ISS needed to have its own capability to be able to rapidly repair or replace external hardware without needing to wait for the next cargo resupply mission. As documented in a previous publicatoin5, in 2006 development was started to baseline Extra- Vehicular Activity (EVA, or spacewalk) procedures to replace hardware components whose failure would expose some of the ISS vulnerabilities should a second failure occur. This development work laid the groundwork for the onboard crews and the ground operations and engineering teams to be ready to replace any of this failed hardware. In 2010, this development work was put to the test when one of these pieces of hardware failed. This paper will provide a brief summary of the planning and processes established in the original Contingency EVA development phase. It will then review how those plans and processes were implemented in 2010, highlighting what went well as well as where there were deficiencies between theory and reality. This paper will show that the original approach and analyses, though sound, were not as thorough as they should have been in the realm of planning for next worse failures, for documenting Programmatic approval of key assumptions, and not pursuing sufficient engineering analysis prior to the failure of the hardware. The paper will further highlight the changes made to the Contingency EVA preparation team structure, approach, goals, and the resources allocated to its work after the 2010 events. Finally, the authors will overview the implementation of these updates in addressing failures onboard the ISS in 2012, 2013, and 2014. The successful use of the updated approaches, and the application of the approaches to other spacewalks, will demonstrate the effectiveness of this additional work and make a case for putting significant time and resources into pre-failure planning and analysis for critical hardware items on human-tended spacecraft.

Van Cise, E. A.↗
NASA NTRS2016

Experiences with Extra-Vehicular Activities in Response to Critical ISS Contingencies

The maturation of the International Space Station (ISS) design from the proposed Space Station Freedom to today's current implementation resulted in external hardware redundancy vulnerabilities in the final design. Failure to compensate for or respond to these vulnerabilities could put the ISS in a posture where it could no longer function as a habitable space station. In the first years of ISS assembly, these responses were to largely be addressed by the continued resupply and Extra-Vehicular Activity (EVA) capabilities of the Space Shuttle. Even prior to the decision to retire the Space Shuttle, it was realized that ISS needed to have its own capability to be able to rapidly repair or replace external hardware without needing to wait for the next cargo resupply mission. As documented in a previous publication, in 2006 development was started to baseline Extra-Vehicular Activity (EVA, or spacewalk) procedures to replace hardware components whose failure would expose some of the ISS vulnerabilities should a second failure occur. This development work laid the groundwork for the onboard crews and the ground operations and engineering teams to be ready to replace any of this failed hardware. In 2010, this development work was put to the test when one of these pieces of hardware failed. This paper will provide a brief summary of the planning and processes established in the original Contingency EVA development phase. It will then review how those plans and processes were implemented in 2010, highlighting what went well as well as where there were deficiencies between theory and reality. This paper will show that the original approach and analyses, though sound, were not as thorough as they should have been in the realm of planning for next worse failures, for documenting Programmatic approval of key assumptions, and not pursuing sufficient engineering analysis prior to the failure of the hardware. The paper will further highlight the changes made to the Contingency EVA preparation team structure, approach, goals, and the resources allocated to its work after the 2010 events. Finally, the authors will overview the implementation of these updates in addressing failures onboard the ISS in 2012, 2013, and 2014. The successful use of the updated approaches, and the application of the approaches to other spacewalks, will demonstrate the effectiveness of this additional work and make a case for putting significant time and resources into pre-failure planning and analysis for critical hardware items on human-tended spacecraft.

Van Cise, E. A.↗
NASA NTRSDate not supplied

Preliminary Results Cycling GEOS-JEDI with GSI-based Background Errors

The first phase of transitioning the NASA GMAO GEOS atmospheric data assimilation capabilities to JEDI involves the replacement of the Grid-point Statistical Interpolation (GSI) with a corresponding JEDI analysis. This includes taking JEDI's Unified Observation Operator (UFO), its underlying dependencies, and the JEDI solver that enables a hybrid 4DEnVar strategy similar to what is used in the current GEOS-GSI system. Variational analysis involves at least two main components associated with the observation and background cost function terms. The first is directly related to the UFO, which is being carefully validated in a joint collaboration between GMAO and NCEP to demonstrate consistency with corresponding observations usage in GSI. The second component is the background term, which in a hybrid system involves the ability to set up both a climatologically-based term and an ensemble-based term. JEDI provides the means to implement both terms through its BUMP component. Use of BUMP would require a complete re-tune of both climatological and ensemble, which is a non-trivial exercise we would prefer to avoid. As an alternative, the work here studies the results of interfacing the GSI-background error capability (GSIBEC) into JEDI through SABER. With this, the exact same background error covariance formulation used in GSI can be employed in JEDI without need for re-tuning. This brief summary covers the work done to interface GSIBEC into JEDI and shows preliminary results where the background error covariances of the control (GEOS-GSI) and experiment (GEOS-JEDI) are identical in corresponding cycling experiments. The cycling exercise is obviously preliminary and so much can be expected from GEOS-JEDI when compared to GEOS-GSI. There is still a number of features that need closer attention and although in some cases in principle ready to cycle have been intentionally either turned off or not fully exercised (e.g., VarBC is applied but not cycled). Other features are still pending implementation, one such example is the implementation of the Tangent Linear Normal Mode Constraint. Still, results are quite encouraging as hopefully the discussion here illustrates.

Ricardo Todling↗
NASA NTRS2024

Bone Conduction Headphone Research and Testing for xEMU Communications Applications

The new space suit being developed for exploration EVAs on the surface of the Moon and in microgravity environments is referred to as xEMU. A government reference model had been developed and has undergone extensive functional and environmental testing. This suit contains new upgrades from the current EMU on ISS, such as integrated speakers and microphones, eliminating the need for astronauts to wear a Communications Carrier Assembly (CCA) on their heads during spacewalks. However, this design approach results in speaker-to-microphone acoustic coupling and communications echo and feedback. A proposed solution to this issue is to replace the integrated open speakers with an astronaut worn bone conduction headset for audio capabilities while on EVA to receive incoming voice communications from Mission Control and other EVA or IVA crew members. This would eliminate the acoustic coupling and echo effect while being more ergonomically sound than the current CCA and leave the ear open to suit-ambient sound for situational awareness. A human-in-the-loop evaluation was performed, comparing five commercially available bone conduction headsets, to evaluate comfort, fit, and adjustability for long-duration wear. Five engineering test subjects with different head sizes were utilized to wear the headsets for six hours and provide succinct feedback and score the headsets on a variety of factors, to help determine which of the headsets performed the best and could advance to future bone conduction audio testing. Three of the headsets were well-received among the diverse group of subjects, and at least one of these will advance to further testing to be considered for future use under the xEMU helmet for exploration EVAs. Rating results and evaluation methods for this bone conduction headset evaluation will be presented.

Bridget Cavanaugh↗
DOE OSTI2021

Enhanced Data Efficiency Using Deep Neural Networks and Gaussian Processes for Aerodynamic Design Optimization

Adjoint-based optimization methods are attractive for aerodynamic shape design primarily due to their computational costs being independent of the dimensionality of the input space and their ability to generate high-fidelity gradients that can then be used in a gradient-based optimizer. This makes them very well suited for high-fidelity simulation based aerodynamic shape optimization of highly parametrized geometries such as aircraft wings. However, the development of adjoint-based solvers involve careful mathematical treatment and their implementation require detailed software development. Furthermore, they can become prohibitively expensive when multiple optimization problems are being solved, each requiring multiple restarts to circumvent local optima. In this work, we propose a machine learning enabled, surrogate-based framework that replaces the expensive adjoint solver, without compromising on predicting predictive accuracy. Specifically, we first train a deep neural network (DNN) from training data generated from evaluating the high-fidelity simulation model on a model-agnostic design of experiments on the geometry shape parameters. The optimum shape may then be computed by using a gradient-based optimizer coupled with the trained DNN. Subsequently, we also perform a gradient-free Bayesian optimization, where the trained DNN is used as the prior mean. We observe that the latter framework (DNN-BO) improves upon the DNN-only based optimization strategy for the same computational cost. Overall, this framework predicts the true optimum with very high accuracy, while requiring far fewer high-fidelity function calls compared to the adjoint-based method. Furthermore, we show that multiple optimization problems can be solved with the same machine learning model with high accuracy, to amortize the offline costs associated with constructing our models. Our methodology finds applications in the early stages of aerospace design. (C) 2021 Published by Elsevier Masson SAS.

Renganathan, S. Ashwin↗
DOE OSTI2022

Accelerated Coupled Monte Carlo-Thermal Hydraulic Calculations using a Hybrid GTF-Diffusion-based Prediction Block: First Results

Accurate predictions of spatial power and temperature distributions require the coupling of a neutron transport solver with a thermal-hydraulic (TH) feedback. Nowadays, Monte Carlo (MC) codes are widely coupled to TH solvers, typically via a Picard iteration (PI) method, due to the higher fidelity that such frameworks can produce. To speed up a PI, a prediction step can produce an improved initial guess for a source distribution and feed it to the MC code. Recent work [1, 2] investigated a prediction step that uses generalized transfer functions (GTFs) to predict the macroscopic cross sections’ variations following a perturbation in TH properties, such as coolant density. The previous method also relied on first order perturbation (FOP) theory to predict perturbed power profiles, rather than using an expensive MC iterate. The implemented FOP method relied on generating a fission matrix from which the forward and adjoint eigenmodes were extracted and later used to for power calculations. The generation of the fission matrix can introduce a significant computational overhead, therefore undermining the performance of the proposed hybrid technique when applied to high-dimensional problems, e.g., full core calculations. This work attempts to improve the GTF-FOP prediction step by replacing the FOP solver with a nodal diffusion solver, thus eliminating the need to calculate a fission matrix. The GTF-diffusion step was tested for various moderator density perturbations. In each case, the predicted power distribution showed good agreement with the reference case. The latter is attributed to the generally good prediction of most spatially distributed macroscopic cross sections, except the transport cross section, which will become the focus of future work.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Accelerated coupled Monte Carlo-Thermal hydraulic calculations using a hybrid GTF-diffusion-based prediction block: first results

Accurate predictions of spatial power and temperature distributions require the coupling of a neutron transport solver with a thermal-hydraulic (TH) feedback. Nowadays, Monte Carlo (MC) codes are widely coupled to TH solvers, typically via a Picard iteration (PI) method, due to the higher fidelity that such frameworks can produce. To speed up a PI, a prediction step can produce an improved initial guess for a source distribution and feed it to the MC code. Recent work investigated a prediction step that uses generalized transfer functions (GTFs) to predict the macroscopic cross sections' variations following a perturbation in TH properties, such as coolant density. The previous method also relied on first order perturbation (FOP) theory to predict perturbed power profiles, rather than using an expensive MC iterate. The implemented FOP method relied on generating a fission matrix from which the forward and adjoint Eigenmodes were extracted and later used to for power calculations. The generation of the fission matrix can introduce a significant computational overhead, therefore undermining the performance of the proposed hybrid technique when applied to high-dimensional problems, e.g., full core calculations. This work attempts to improve the GTF-FOP prediction step by replacing the FOP solver with a nodal diffusion solver, thus eliminating the need to calculate a fission matrix. The GTF-diffusion step was tested for various moderator density perturbations. In each case, the predicted power distribution showed good agreement with the reference case. The latter is attributed to the generally good prediction of most spatially distributed macroscopic cross sections, except the transport cross section, which will become the focus of future work. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS2002

A site-directed mutagenesis analysis of tNOX functional domains

Constitutive NADH oxidase proteins of the mammalian cell surface exhibit two different activities, oxidation of hydroquinones (or NADH) and protein disulfide-thiol interchange which alternate to yield oscillatory patterns with period lengths of 24 min. A drug-responsive tNOX (tumor-associated NADH oxidase) has a period length of about 22 min. The tNOX cDNA has been cloned and expressed. These two proteins are representative of cycling oxidase proteins of the plant and animal cell surface. In this report, we describe a series of eight amino acid replacements in tNOX which, when expressed in Escherichia coli, were analyzed for enzymatic activity, drug response and period length. Replacement sites selected include six cysteines that lie within the processed plasma membrane (34 kDa) form of the protein, and amino acids located in putative drug and adenine nucleotide (NADH) binding domains. The latter, plus two of the cysteine replacements, resulted in a loss of enzymatic activity. The recombinant tNOX with the modified drug binding site retained activity but the activity was no longer drug-responsive. The four remaining cysteine replacements were of interest in that both activity and drug response were retained but the period length for both NADH oxidation and protein disulfide-thiol interchange was increased from 22 min to 36 or 42 min. The findings confirm the correctness of the drug and adenine nucleotide binding motifs within the tNOX protein and imply a potential critical role of cysteine residues in determining the period length.

Non-NASA Center↗
DOE OSTI2022

Atomic Molybdenum for Synthesis of Ammonia with 50% Faradic Efficiency

The electrochemical dinitrogen (N 2 ) reduction reaction (NRR) under ambient conditions has gained significant interest as an environmentally friendly alternative to the traditional Haber–Bosch process for the synthesis of ammonia (NH 3 ). However, up to now, most of the reported NRR electrocatalysts with satisfactory catalytic activities have been hindered by the large overpotential in N 2 activation. The preparation of highly efficient Mo-based NRR electrocatalyst in acidic electrolytes under ambient conditions is demonstrated here, consisting of stabilized single Mo atoms anchored on holey nitrogen-doped graphene synthesized through a convenient potassium-salt-assisted activation method. At -0.05 V versus a reversible hydrogen electrode (RHE), an electrode consisting of the resultant electrocatalyst immobilized on carbon fiber paper can attain an exceptional Faradaic efficiency of 50.2% and a NH3 yield rate of 3.6 µg h -1 mg cat -1 with low overpotentials. Density functional theory calculations further unveil that compared to the original graphene without holes, the edge coordinated Mo atoms and the existence of vacancies on holey graphene lower the overpotential of N 2 reduction, thereby promoting the NRR catalytic activity. Finally, this work could provide new guidelines for future designs in single-atom catalysis that would be beneficial to ambient N 2 fixation, and replacement of classical synthesis processes that are very energy-intensive.

36 MATERIALS SCIENCE↗
NASA NTRS1998

The Strutjet Rocket Based Combined Cycle Engine

The multi stage chemical rocket has been established over many years as the propulsion System for space transportation vehicles, while, at the same time, there is increasing concern about its continued affordability and rather involved reusability. Two broad approaches to addressing this overall launch cost problem consist in one, the further development of the rocket motor, and two, the use of airbreathing propulsion to the maximum extent possible as a complement to the limited use of a conventional rocket. In both cases, a single-stage-to-orbit (SSTO) vehicle is considered a desirable goal. However, neither the "all-rocket" nor the "all-airbreathing" approach seems realizable and workable in practice without appreciable advances in materials and manufacturing. An affordable system must be reusable with minimal refurbishing on-ground, and large mean time between overhauls, and thus with high margins in design. It has been suggested that one may use different engine cycles, some rocket and others airbreathing, in a combination over a flight trajectory, but this approach does not lead to a converged solution with thrust-to-mass, specific impulse, and other performance and operational characteristics that can be obtained in the different engines. The reason is this type of engine is simply a combination of different engines with no commonality of gas flowpath or components, and therefore tends to have the deficiencies of each of the combined engines. A further development in this approach is a truly combined cycle that incorporates a series of cycles for different modes of propulsion along a flight path with multiple use of a set of components and an essentially single gas flowpath through the engine. This integrated approach is based on realizing the benefits of both a rocket engine and airbreathing engine in various combinations by a systematic functional integration of components in an engine class usually referred to as a rocket-based combined cycle (RBCC) engine. RBCC engines exhibit a high potential for lowering the operating cost of launching payloads into orbit. Two sources of cost reductions can be identified. First, RBCC powered vehicles require only 20% takeoff thrust compared to conventional rockets, thereby lowering the thrust requirements and the replacement cost of the engines. Second, due to the higher structural and thermal margins achievable with RBCC engines coupled with a higher degree of subsystem redundance lower maintenance and operating cost are obtainable.

Siebenhaar, A.↗
NASA NTRS2006

Estimating Resolution Lengths of Hybrid Turbulence Models

A two-stage procedure has been devised for estimating the spatial resolution achievable in the simulation of a given flow on a given computational grid by a computational fluid dynamics (CFD) code that incorporates a hybrid model of turbulence. The hybrid models to which this procedure is especially relevant are those of the Reynolds-averaged Navier-Stokes (RANS) and the partial-averaged Navier-Stokes (PANS) approaches. This procedure represents the first step toward adding variable-resolution turbulence-modeling capabilities to CFD codes as part of a continuing effort to increase the accuracy and robustness of CFD simulations of unsteady flows. Some background information is prerequisite to a meaningful summary of the procedure. Among experts in CFD, it is well known that combination of the Reynolds-averaged Navier-Stokes (RANS) approach and eddy-viscosity turbulence models offers limited capability for simulating unsteady and complex flows. The RANS approach includes an assumption that most of the energy in a given flow is modeled through turbulence-transport equations and is resolved in a computational grid used to simulate the flow. RANS also overpredicts eddy viscosity, thereby yielding excessive damping of unsteady motion. The eddy viscosity attains an unphysically large value because of unresolved scales, and suppresses most temporal and spatial fluctuations in the resolved flow field. One approach used to overcome this deficiency is to provide a mechanism for the RANS equations to resolve motion only on the largest scales and to use a hybrid model to represent effects at smaller scales. The RANS approach involves the use of a standard two-equation turbulence model in which the effect of turbulence is summarized by a viscosity that is a function of (1) the time-averaged kinetic- energy density (k) associated with the local fluctuating (turbulent) component of flow and (2) the time-averaged rate of dissipation of the turbulent-kinetic- energy density ( ). In PANS, which was developed to overcome the grid dependency associated with other hybrid turbulence models (including that of RANS), the standard two-equation turbulence model is replaced by another two-equation model in which one solves for the previously unresolved k and , which are now allowed to vary in space and time.

Abdol-Hamid, Khaled S.↗
DOE OSTI2021

Towards cubic symmetry for Ir 4 + : Structure and magnetism of the antifluorite K 2 IrBr 6

Here, crystal structure, electronic state of Ir 4 + , and magnetic properties of the antifluorite compound K 2 IrBr 6 are studied using high-resolution synchrotron x-ray diffraction, resonant inelastic x-ray scattering (RIXS), thermodynamic and transport measurements, and ab initio calculations. The crystal symmetry is reduced from cubic at room temperature to tetragonal below 170 K and eventually to monoclinic below 122 K. These changes are tracked by the evolution of the noncubic crystal-field splitting Δ measured by RIXS. Nonmonotonic changes in Δ are ascribed to the competing effects of the tilt, rotation, and deformation of the IrBr 6 octahedra as well as tetragonal strain on the electronic levels of Ir 4 + . The Néel temperature of T N = 11.9 K exceeds that of the isostructural K 2 IrCl 6 , and the magnitude of frustration on the fcc spin lattice decreases. We argue that the replacement of Cl by Br weakens electronic correlations and enhances magnetic couplings.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Plant metacaspase: A case study of microcrystal structure determination and analysis

Metacaspases are highly conserved in plants and play essential roles in mediating programmed cell death, biotic and abiotic stress responses, and damage-induced innate immunity. Ca 2+ signaling induced by plant damage leads to activation of metacaspase from Arabidopsis thaliana (AtMC4), which subsequently processes a plant elicitor peptide to trigger downstream immuno-response. To understand the structural basis of AtMC4 activation by Ca 2+ , we previously determined its crystal structure and performed in-crystal Ca 2+ treatment to probe activation-associated conformational changes. To enable structure determination and in-crystal Ca 2+ activation analysis, we used microcrystals and related methods which were essential for our successful approach. Here, in this paper, we describe in detail the methods that we used for determination of AtMC4 structure using single-wavelength isomorphous replacement with anomalous signals assembled from 22 microcrystals. We also describe the method for in-crystal Ca 2+ soaking, microcrystal data collection, data assembly and analysis to obtain the activated structure of AtMC4 from 91 micro-sized crystals. The described methods may be useful to study other plant metacaspases and more broadly other plant enzymes for their structure determination and in-crystal functional characterization.

59 BASIC BIOLOGICAL SCIENCES↗