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NASA NTRS2000

Power Systems Evaluated for Solar Electric Propulsion Vehicles

Solar electric propulsion (SEP) mission architectures are applicable to a wide range NASA missions including the robotic exploration of the outer planets in the next decade and the human exploration of Mars within the next 2 decades. SEP enables architectures that are very mass efficient with reasonable power levels (1-MW class) aerobrake and cryogenic upper-stage transportation technologies are utilized. In this architecture, the efficient SEP stage transfers the payload from low Earth orbit (LEO) High Energy Elliptical Parking Orbit (HEEPO) within a period of 6 to 12 months. highthrust, cryogenic upper stage and payload then separate from the SEP vehicle for injection to the planetary target, allowing for fast heliocentric trip times. This mission architecture offers a potential reduction in mass to LEO in comparison to alternative all-chemical nuclear propulsion schemes. Mass reductions may allow launch vehicle downsizing enable missions that would have been grounded because of cost constraints. The preceding figure illustrates a conceptual SEP stage design for a human Mars mission. Researchers at the NASA Glenn Research Center at Lewis Field designed conceptual SEP vehicle, conceived the mission architecture to use this vehicle, and analyzed the vehicle s performance. This SEP stage has a dry mass of 35 metric tons (MT), 40 MT of xenon propellant, and a photovoltaic array that spans 110 m, providing power to a cluster of eight 100-kW Hall thrusters. The stage can transfer an 80-MT payload and upper stage to the desired HEEPO. Preliminary packaging studies show this space-station-class SEP vehicle meets the proposed "Magnum" launch vehicle and volume requirements with considerable margin. An SEP vehicle for outer planetary missions, such as the Europa Mapper Mission, would be dramatically smaller than human Mars mission SEP stage. In this mission architecture, the SEP power system with the payload to provide spacecraft power throughout the mission. Several photovoltaic array design concepts were considered for the SEP vehicle power system for the human mission to Mars. These include a space station derivative, a SCARLET (Solar Concentrator Arrays with Refractive Linear Element Technology) derivative, and a hybrid inflatable-deployable thin polymer membrane array with thin-film solar cells (as shown in the concept illustration). This concept is based on a design developed for the Next Generation Space Telescope Sun shield. The array is divided into 16 independent electrical sections with 500-V, negative-grounded solar cell strings. The power system employs a channelized, 500-Vdc power management and distribution (PMAD) architecture with lithium ion batteries for energy storage for vehicle and payload secondary loads (the high-power Hall thrusters do not operate in eclipse periods). The 500-V PMAD voltage permits "direct-drive" thruster operation, greatly reducing the power processing unit size, complexity, and power loss. Similar power system architecture, designs, and technology are assumed for the Europa Mapper Mission SEP vehicle. The primary exceptions are that the photovoltaic array is assumed to consist of two rectangular wings and that the power system rating is 15 kW in Earth orbit and 200 W at Europa. To size the SEP vehicle power system, a dedicated Fortran code was developed to predict detailed power system performance, mass, and thermal control requirements. This code also modeled all the relevant Earth orbit environments; that is, the particulate radiation, plasma, meteoroids and debris, ultraviolet radiation, contamination, and thermal conditions. Analysis results for the Human Mars Mission SEP vehicle show a power system mass of 9-MT and photovoltaic array area of 5800-square meters for the thin-membrane design concept with CuInS2 thin-film cells. Power processing unit input power for a thin-membrane array design with three-junction, amorphous SiGe solar cells is shown in the graph. Power falls off rapidly inhe first weeks of the mission because of light-induced (Staebler-Wronksi) solar cell losses. During the next 200 days, power decreases steadily as the SEP stage spirals through the proton belts and sustains the bulk of the mission radiation damage. Once the vehicle apogee is above approximately four Earth radii, little additional degradation is incurred. From 400 to 800 days, a 1100-km "parking" orbit is maintained to await the next payload transfer opportunity. This orbit is below the main proton belt, and thus, little radiation dose is accumulated during this time period. During the second LEO-to-HEEPO transfer, power degrades somewhat further, but power requirements are still met. In comparison, the Europa Mapper SEP vehicle power system had a mass of 150 kg and a thin membrane array area of 100 square meters.

Kerslake, Thomas W.↗
NASA NTRSDate not supplied

Fast Assessment of Metal Performance through Dislocation Physics and Machine Learning

The microstructure of metals is key to their mechanical properties. The types, density, composition and morphology of crystal defects all have pronounced impact on the properties. Changes to the microstructure occurring during processing and use can be very striking. The emerging technology additive manufacturing (AM) has the potential to improve performance by allowing optimized designs, but the process and environments can lead to unusual microscale features whose properties must be understood and characterized to enable higher technological readiness levels and application. Experimentally, an extensive evaluation of mechanical properties of 3D printed metals is a challenge, and anomalous effects related to the AM process add complexity. We present a new machine learning (ML) model predicting mechanical response based on dislocation mediated plasticity simulations. A large set of 3D discrete dislocation dynamics simulations with wide ranges of loading conditions is transformed to preprocessed data ready for training with the ML model. The trained model can predict the mechanical response of Mo30W for a given microstructure evolution, providing key information essential for optimization of AM processing.

Jaehyun Cho↗
NASA NTRSDate not supplied

Fast Assessment of Metal Performance through Dislocation Physics and Machine Learning

The microstructure of metals is key to their mechanical properties. The types, density, composition and morphology of crystal defects all have pronounced impact on the properties. Changes to the microstructure occurring during processing and use can be very striking. The emerging technology additive manufacturing (AM) has the potential to improve performance by allowing optimized designs, but the process and environments can lead to unusual microscale features whose properties must be understood and characterized to enable higher technological readiness levels and application. Experimentally, an extensive evaluation of mechanical properties of 3D printed metals is a challenge, and anomalous effects related to the AM process add complexity. We present a new machine learning (ML) model predicting mechanical response based on dislocation mediated plasticity simulations. A large set of 3D discrete dislocation dynamics simulations with wide ranges of loading conditions is transformed to preprocessed data ready for training with the ML model. The trained model can predict the mechanical response of Mo30W for a given microstructure evolution, providing key information essential for optimization of AM processing.

Jaehyun Cho↗
DOE OSTI2015

Recommendations on Model Fidelity for Wind Turbine Gearbox Simulations: Preprint

This work investigates the minimum level of fidelity required to accurately simulate wind turbine gearboxes using state-of-the-art design tools. Excessive model fidelity including drivetrain complexity, gearbox complexity, excitation sources, and imperfections, significantly increases computational time, but may not provide a commensurate increase in the value of the results. Essential design parameters are evaluated, including the planetary load-sharing factor, gear tooth load distribution, and sun orbit motion. Based on the sensitivity study results, recommendations for the minimum model fidelities are provided.

17 WIND ENERGY↗
DOE OSTI2020

On the Formalization of Development and Assessment Process for Digital Twins in the Nearly Autonomous Management and Control System

In recent years, the autonomous control system has been encouraged in advanced reactors for restoring economic viability, simplifying the operation and maintenance, and enabling remote-site power generations [1]. Since the reactor is expected to be operated for a long period of time with a limited number of individuals onsite, it is recommended that the autonomous control system should have access to very realistic models of the state of processes in the whole lifecycle, together with these process behaviors in interaction with their environment in the real world. As a result, digital twin (DT) technology is suggested in autonomous control systems. DT is defined as a digital representation of a physical object or system, which contains a record for the histories of loads, operation and maintenance status, predictions for the near-term transient of important state variables, and decision-making process [2]. Since machine learning (ML) can recognize patterns within a complex system in real-time applications, it has been used to build DTs in the autonomous control systems for advanced reactors. Meanwhile, due to the rareness of operation data in accident scenarios, the development and assessment of DTs is expected to be mainly driven by simulations. Although the capability and feasibility of ML-based DTs are recognized in improving the safety and efficiency of reactor control, a major concern from the regulatory commission and the nuclear industry is whether the information from a DT is developed and assessed in accordance with expectation and requirements by the target decision. Such concerns not only affect the acceptance criteria for DTs, but also values that can be extracted from DTs and autonomous control system during operations. Inspired by the success of formal methods in improving the reliability and robustness of computer programming and software development, it is suggested that the development and assessment process (DAP) for both separate DTs and integral control system should be formalized in a transparent, consistent, and improvable manner. In this study, a digital-twin development and assessment process (DT-DAP) is proposed by adapting the evaluation model development and assessment process (EMDAP) [3] to requirements by the autonomous control system, ML algorithms, and DT technology. To demonstrate the framework, a baseline nearly autonomous management and control (NAMAC) system with ML-based DTs for diagnosis and prognosis is developed and assessed based on the framework. It is found that with selected testing methods and techniques, the DT-DAP can help identify errors in DTs and NAMAC which would otherwise be left unverified. Meanwhile, it is found that the DT-DAP can improve the DTs and NAMAC by continuously learning and iterating through different elements.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

FINITE ELEMENT MODEL MESH REFINEMENT EFFECTS ON QUALIFICATION OF NUCLEAR GRADE GRAPHITE COMPONENTS

The American Society of Mechanical Engineers (ASME) provides the full and simplified design-by-analysis probabilistic assessments for determining acceptance of nuclear grade graphite core components. The assessments can be characterized by three parts: (1) a component stress distribution, often determined by a finite element (FE) model; (2) a Weibull probability density function (pdf) that characterizes the experimental tensile strength distribution; and (3) the post-processor, which combines the FE model and the Weibull strength distribution in accordance with the full and simplified assessments to determine component acceptance. It is known that the level of mesh refinement in FE models can affect the modeled component’s calculated stress distribution. Depending on the component geometry, the stress distribution may converge with sufficient refinement. It was previously unknown whether the acceptance decision resulting from the full and simplified assessments might change even with sufficient mesh refinement. This study explores that question using experimental strength results for a dog-bone geometry for two graphite grades, IG-110 and PCEA. The simplified assessment has two criteria that must be met, the first limits the combined membrane stress by the allowable stress and the second limits the peak equivalent stress by the allowable stress scaled by the ratio of flexural to tensile strength. In the application of the simplified assessment, convergence of the peak equivalent stress required extreme mesh refinement, however, the acceptance decision was not affected. It is hypothesized that more complex geometries with stress concentrations may present mesh refinement effects on the simplified assessment acceptance decision. Mesh refinement did affect the acceptance decision in the full assessment for the applied pressure loadings in this study. This work suggests component stress distribution convergence is not a sufficient criteria for POF convergence in the full assessment and that mesh refinement should continue until the POF has converged, especially where the resulting POF is bordering the SRC acceptable POF limit.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Efficient Region of Attraction Characterization for Control and Stabilization of Load Tap Changer Dynamics

In this article, we study the monitoring and control of long-term voltage stability considering load tap changer (LTC) dynamics. We show that under generic conditions, the LTC dynamics admit a unique stable equilibrium. For the stable equilibrium, we characterize an explicit inner approximation of its largest region of attraction (ROA). Compared to existing results, the computational complexity of the ROA characterization is drastically reduced. We propose a quadratically constrained linear program formulation for the ROA characterization problem. In addition, we formulate a second-order cone program for online voltage stability monitoring and control exploiting the proposed ROA characterization. Finally, we demonstrate the efficacy of the proposed formulations on the ROA characterization and stability monitoring and control using a standard IEEE test system.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Curriculum-based Reinforcement Learning for Distribution System Critical Load Restoration

This paper focuses on the critical load restoration problem in distribution systems following major outages. To provide fast online response and optimal sequential decision-making support, a reinforcement learning (RL) based approach is proposed to optimize the restoration. Due to the complexities stemming from the large policy search space, renewable uncertainty, and nonlinearity in a complex grid control problem, directly applying RL algorithms to train a satisfactory policy requires extensive tuning to be successful. To address this challenge, this paper leverages the curriculum learning (CL) technique to design a training curriculum involving a simpler steppingstone problem that guides the RL agent to learn to solve the original hard problem in a progressive and more effective manner. We demonstrate that compared with direct learning, CL facilitates controller training to achieve better performance. To study realistic scenarios where renewable forecasts used for decision-making are in general imperfect, the experiments compare the trained RL controllers against two model predictive controllers (MPCs) using renewable forecasts with different error levels and observe how these controllers can hedge against the uncertainty. Results show that RL controllers are less susceptible to forecast errors than the baseline MPCs and can provide a more reliable restoration process.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2014

Comparison of Second-Order Loads on a Semisubmersible Floating Wind Turbine: Preprint

As offshore wind projects move to deeper waters, floating platforms become the most feasible solution for supporting the turbines. The oil and gas industry has gained experience with floating platforms that can be applied to offshore wind projects. This paper focuses on the analysis of second-order wave loading on semisubmersible platforms. Semisubmersibles, which are being chosen for different floating offshore wind concepts, are particularly prone to slow-drift motions. The slack catenary moorings usually result in large natural periods for surge and sway motions (more than 100 s), which are in the range of the second-order difference-frequency excitation force. Modeling these complex structures requires coupled design codes. Codes have been developed that include turbine aerodynamics, hydrodynamic forces on the platform, restoring forces from the mooring lines, flexibility of the turbine, and the influence of the turbine control system. In this paper two different codes are employed: FAST, which was developed by the National Renewable Energy Laboratory, and aNySIM, which was developed by the Maritime Research Institute Netherlands. The hydrodynamic loads are based on potential-flow theory, up to the second order. Hydrodynamic coefficients for wave excitation, radiation, and hydrostatic forces are obtained with two different panel codes, WAMIT (developed by the Massachusetts Institute of Technology) and DIFFRAC (developed by MARIN). The semisubmersible platform, developed for the International Energy Agency Wind Task 30 Offshore Code Comparison Collaboration Continuation project is used as a reference platform. Irregular waves are used to compare the behavior of this platform under slow-drift excitation loads. The results from this paper highlight the effects of these loads on semisubmersible-type platforms, which represent a promising solution for the commercial development of the offshore deepwater wind resource.

17 WIND ENERGY↗
DOE OSTI2022

Continued Verification of MOOSE Structural Mechanics Tools for Modeling Core Bowing Phenomena in Fast Reactors

Under the U.S. Department of Energy Office of Nuclear Energy’s Advanced Modeling and Simulation (NEAMS) Program, an integrated multiphysics approach is being developed to model the core bowing phenomena important to liquid metal-cooled fast reactors. Core bowing is an important passive safety mechanism whereby increased power (which leads to temperature and flux gradients) influences the core to bow into less reactive configurations when the restraint system is properly designed. The phenomenon includes a complex interplay of radiation transport, duct temperature calculations involving fluid flow and heat transfer, and thermo-mechanical responses to the induced temperature and flux gradients. Structural material properties are also important to determining inelastic response to longer term flux gradients which cause irradiation creep and swelling. While core bowing provides a strong negative reactivity feedback when the restraint system is designed properly, it also results in additional forces between assemblies which increase the loads required to extricate them during refueling or control rod movement. Therefore, the restraint system must be designed with these tradeoffs in mind. The first stage of the work, which commenced in FY21 and continues through FY22, assesses thermo-mechanical modeling tools for producing core bowing predictions consistent with conventional tools. The Multiphysics Object Oriented Simulation Environment (MOOSE) Tensor Mechanics and Contact Modules are employed. This status report describes work on additional thermo-mechanical benchmark verification problems with increased complexity from the examples demonstrated in FY21. Several benchmark verification examples were selected from the IAEA verification and validation report. These examples involve clusters of ducts representative of a sector of a hexagonal reactor core which bow into each other and cause contact and load pad elevations, as well as single ducts subjected to irradiation fields undergoing swelling and subsequent bowing. The MOOSE-based results were compared to both IAEA benchmark participants’ results, analytic equations as available, and NUBOW-3D, a beam model code developed by Argonne National Laboratory. In every case, the MOOSE results agreed with other simulations results, providing additional verification basis of the tools for this particular physics application.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS2024

Transfer-AE: A novel autoencoder-based impact detection model for structural digital twin

Accurately detecting the location and intensity of impacts is crucial for ensuring structural safety. Currently, AI-based structural impact detection methods are widely used for their excellent detection accuracy. However, their generalization capability is limited by the scenarios present in the training data. Many complex and dangerous impact scenarios are difficult to conduct real-world experiments on to collect sufficient samples. To capture all impact scenarios and fully leverage the advantages of AI-based detection technologies, advanced methods involve combining real-world structural monitoring data with corresponding numerical models to construct digital twins. These methods continuously refine the created numerical models with limited real-world data and provide diverse impact scenarios through numerical model simulations. However, there are inevitable differences between digital models and physical models that are challenging to correct through mechanical means. This discrepancy in data distribution between the two models significantly hinders the application of digital twin technology in impact/event identification tasks. To address this challenge, this study proposes a novel model based on autoencoders, named Transfer-AE. Transfer-AE encodes the common features of digital twins in the latent space to bridge the uncertainty gap at a macro scale between numerical models and physical models and synchronously fits the magnitude and location of the impact load in the decoder. This enables consistent detection results for the same impact event, whether the sample comes from the numerical model or the physical model. Transfer-AE includes two operating modes: Mode 1 has a fixed computational complexity with stable inference speed, but the training cost and difficulty increase with data distribution. Mode 2's computational complexity increases with data distribution, but it has a fixed training cost and speed. In both cases involving the geodesic dome structure simulating a deep space habitat and the IASC-ASCE benchmark structure, Transfer-AE demonstrated the best performance in impact localization and quantification tasks compared to mainstream domain-adaptive transfer models.

Chengjia Han↗
DOE OSTI2016

πScope: Python based scientific workbench with MDSplus data visualization tool

In this work, a newly developed python based scientific data analysis and visualization tool, πScope (http://piscope.psfc.mit.edu), is reported. The primary motivation is 1) to provide an updated tool to browse the MDSplus data beyond existing dwscope/jScope and 2) to realize a universal foundation to construct interface tools to perform computer modeling from experimental data. To visualize MDSplus data, πScope has many features including overplotting different signals and discharges, generating various plot types (line, contour, image, etc.), performing in-panel data analysis using python scripts, and producing publication quality graphics. The logic to generate multi-panel plots is designed to be backward compatible with dwscope, enabling smooth migration for users. πScope uses multi-threading in data loading, and is easy to modify and expand due to its object-oriented design. Furthermore, A user can access the data structure both from a GUI and a script, enabling relatively complex data analysis workflow built quickly on πScope.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Emerging Electrochemical Techniques for Probing Site Behavior in Single-Atom Electrocatalysts

Single-atom catalysts (SACs) have aroused tremendous interest over the past decade, particularly in the community of energy and environment-related electrocatalysis. A rapidly growing number of recent publications have recognized it as a promising candidate with maximum atomic utilization, distinct activity, and selectivity in comparison to bulk catalysts and nanocatalysts. However, the complexity of localized coordination environments and the dispersion of isolated sites lead to significant difficulties when it comes to gaining insight into the intrinsic behavior of electrocatalytic reactions. Furthermore, the low metal loadings of most SACs make conventional ensemble measurements less likely to be accurate on the subnanoscale. Thus, it remains challenging to probe the activity and properties of individual atomic sites by available commercial instruments and analytical methods. In spite of this, continuing efforts have lately focused on the development of advanced measurement methodologies, which are very useful to the fundamental understanding of SACs. There have recently been a number of in situ/operando techniques applied to SACs, such as electron microscopy, spectroscopy, and other analysis methods, which support relevant functions to identify the active sites and reaction intermediates and to investigate the dynamic behavior of localized structures of the catalytic sites. This Account aims to present recent electrochemical probing techniques which can be used to identify single-atomic catalytic sites within solid supports. First, we describe the basic principles of molecular probe methods for the study and analysis of electrocatalytic site behavior. In particular, the in situ probing technique enabled by surface interrogation scanning electrochemical microscopy (SISECM) can measure the active site density and kinetic rate with high resolution. An alternative electrochemical probing technique is further demonstrated on the basis of single-entity electrochemistry, which allows the unique electrochemical imaging of the size and catalytic rate of single atoms, molecules, and clusters. Next, the merits and limitations of different electrochemical techniques are then discussed, along with perspectives for future prospects. Apart from this, we further showcase the powerful capability of emerging electrochemical probing techniques for determining significant effects and properties of SACs for various electrocatalytic reactions, including oxygen reduction and evolution, hydrogen evolution, and nitrate reduction. Overall, electrochemical techniques with atomic resolution have greatly increased opportunities for observing, measuring, and understanding the surface and interface chemistry during energy conversion. In the future, it is anticipated that the development of electrochemical probing techniques will be advanced with innovative perspectives on the behavior and features of SACs. We hope that this Account can contribute in several ways to promoting the fundamental knowledge and technical progress of emerging electrochemical measurements for studying SACs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Anisotropy and Strain Localization in Dynamic Impact Experiments of Tantalum Single Crystals

Deformation mechanisms in bcc metals, especially in dynamic regimes, show unusual complexity, which complicates their use in high-reliability applications. Here, we employ novel, high-velocity cylinder impact experiments to explore plastic anisotropy in single crystal specimens under high-rate loading. The bcc tantalum single crystals exhibit unusually high deformation localization and strong plastic anisotropy when compared to polycrystalline samples. Several impact orientations - [100], [110], [111] and [1¯49] - are characterized over a range of impact velocities to examine orientation-dependent mechanical behavior versus strain rate. Moreover, the anisotropy and localized plastic strain seen in the recovered cylinders exhibit strong axial symmetries which differed according to lattice orientation. Two-, three-, and four-fold symmetries are observed. We propose a simple crystallographic argument, based on the Schmid law, to understand the observed symmetries. These tests are the first to explore the role of single-crystal orientation in Taylor impact tests and they clearly demonstrate the importance of crystallography in high strain rate and temperature deformation regimes. These results provide critical data to allow dramatically improved high-rate crystal plasticity models and will spur renewed interest in the role of crystallography to deformation in dynamics regimes.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Structure-performance correlations of cross-linked boronic acid polymers as adsorbents for recovery of fructose from glucose–fructose mixtures

Recovery of bio-oxygenates from reaction mixtures is one of the major challenges for future bio-refineries. Isolation of fructose produced by isomerization of glucose presents a typical example at a very early stage of the value chain. Here, we propose to recover fructose from a solution containing a mixture of glucose and fructose by adsorption on polymers bearing phenylboronate moieties. p-Vinylphenylboronic acid was polymerized with various cross-linkers, namely polar aliphatic, low-polarity aliphatic, and aromatic. The cross-linker content was in the range 5–40 mol%. The polymers exhibit high capacities for fructose, with a maximum loading of up to 1 mol Fru mol B -1 . Fructose loading depends significantly on the length and content of cross-linker, as well as pre-treatment of the polymer. In general, the maximum fructose capacity correlates with the swelling ability of the polymers, since phenylboronate moieties become available for adsorption upon swelling. In contrast, maximum glucose loadings are much lower, in the range 0.1–0.3 mol Glu mol B -1 , and depend only slightly on the type of cross-linker. The structures of the glucose and fructose complexes and the kinetics of their uptake were studied by in situ MAS NMR. Efficient desorption of fructose was observed in acidic medium, and more importantly, using CO 2 . The structures of the polymers after repeated adsorption and desorption remain unchanged, as confirmed by solid-state NMR. Adsorption-assisted isomerization of glucose catalyzed by soluble carbonates was also studied. A 56% yield of fructose was achieved after 8 successive cycles of reaction and adsorption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

A study of the micro- and nanoscale deformation behavior of individual austenitic dendrites in a FeCrMoVC cast alloy using micro- and nanoindentation experiments

Micro- and nanoindentation experiments were conducted to investigate the deformation mechanisms in a Fe79.4Cr13Mo5V1C1.6 (wt. %) cast alloy. This alloy consists of an as cast microstructure mainly composed of austenite, martensite, and a complex carbide network. During microhardness testing, metastable austenite transforms partially into martensite confirmed by electron backscatter diffraction. For nanoindentation tests, two different indenter geometries were applied (Berkovich and cube corner type). Load-displacement curves of nanoindentation in austenitic dendrites depicted pop-ins after transition into plastic deformation for both nanoindenters. Characterizations of the region beneath a nanoindent by transmission electron microscopy revealed a martensitic transformation as an activated deformation mechanism and suggest a correlation with the pop-in phenomena of the load-displacement curves. Furthermore, due to an inhomogeneous chemical composition within the austenitic dendrites, more stabilized regions deform by mechanical twinning. This additional deformation mechanism was only observed for the cube corner indenter with the sharper geometry since higher shear stresses are induced beneath the contact area.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Analysis on shock attenuation in gap test configuration for characterizing energetic materials

A pyrotechnic system consisting of donor/acceptor pair separated by a gap relies on shock attenuation characteristics of the gap material and shock sensitivity of the donor and the acceptor charges. Despite of its common use, a numerical study of such a pyrotechnic train configuration is seldom reported because proper modeling of the full process requires precise capturing of the shock wave attenuation in the gap prior to triggering a full detonation of a high explosive and accurate description of the high strain rate dynamics of the explosively loaded inert confinements. We apply a hybrid particle level-set based multimaterial hydrocode with reactive flow models for pentolite donor and heavily aluminized cyclotrimethylene-trinitramine as the acceptor charge. The complex shock interaction, a critical gap thickness, an acoustic impedance, and go/no-go characteristics of the pyrotechnic system are quantitatively investigated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Visualization of a radical B 12 enzyme with its G-protein chaperone

G-protein metallochaperones ensure fidelity during cofactor assembly for a variety of metalloproteins, including adenosylcobalamin (AdoCbl)-dependent methylmalonyl-CoA mutase and hydrogenase, and thus have both medical and biofuel development applications. In this paper, we present crystal structures of IcmF, a natural fusion protein of AdoCbl-dependent isobutyryl-CoA mutase and its corresponding G-protein chaperone, which reveal the molecular architecture of a G-protein metallochaperone in complex with its target protein. These structures show that conserved G-protein elements become ordered upon target protein association, creating the molecular pathways that both sense and report on the cofactor loading state. Structures determined of both apo- and holo-forms of IcmF depict both open and closed enzyme states, in which the cofactor-binding domain is alternatively positioned for cofactor loading and for catalysis. Finally and notably, the G protein moves as a unit with the cofactor-binding domain, providing a visualization of how a chaperone assists in the sequestering of a precious cofactor inside an enzyme active site.

59 BASIC BIOLOGICAL SCIENCES↗