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At least 1,207 records · Page 67

Compositionally Complex Spinel Oxides as Conversion Anodes for Lithium-Ion Batteries

Four different compositionally complex multicomponent M 3 O 4 spinels containing 5–8 distinct metals were prepared by a rapid combustion synthesis method or solvothermal synthesis. High resolution synchrotron X-ray diffraction patterns show that the materials consist primarily of spinel phases with small amounts of rock salt impurities, and, in several samples, a minor amount of contracted spinel phase. Materials were investigated as conversion anodes in lithium half-cells and delivered significantly higher capacities than two-component MgFe 2 O 4 made by combustion synthesis. X-ray absorption near-edge structure (XANES) was used to estimate the oxidation states of the metals in the pristine, lithiated (discharged) and delithiated (charged) materials to better understand the redox processes in half cells that led to the improvement. Co, Ni, and Zn are reduced to low oxidation states during lithiation (cell discharge) but are only partially oxidized. The presence of a conductive metallic network that forms after lithiation is thought to account for the improved electrochemical characteristics. Interestingly, in most of the samples, iron is not fully reduced during initial lithiation unlike what happens with a set of related high entropy spinel ferrites studied previously. Finally, the improved electrochemical properties of these materials illustrates both the advantages of complexity and the difficulties in predicting their behavior.

25 ENERGY STORAGE↗

Smart culture medium optimization for recombinant protein production: Experimental, modeling, and AI/ML-driven strategies

Recombinant protein production (RPP) is central to biotechnology, where recombinant proteins are used as either end products or catalysts in the synthesis of chemicals, fuels, and materials. Among the major cost drivers, culture medium plays a pivotal role in determining protein yield and quality. This review presents a comprehensive perspective on the critical stages of “smart” culture medium optimization: planning, screening, modeling, optimization, and validation. In the planning stage, we examine the nutritional and energetic roles of medium components, including carbon, nitrogen, amino acids, salts, and trace metals, and their impacts on culture parameters such as pH, oxidative state, and osmolality. We highlight the variability in trace metal content due to water sources, culture vessels, and raw materials, which can substantially influence RPP. The screening stage covers Design of Experiments (DoE) approaches, assessing their theoretical basis, implementation, and limitations. For modeling, we describe methods that integrate experimental data to develop predictive models for smart medium formulation. Model-based optimization strategies can then be employed to select optimal media compositions for a given application. The validation stage aims to evaluate model predictions and provide feedback for model training and refinement. Finally, we survey mechanistic and artificial intelligence/machine learning (AI/ML)-driven models as integrated, transformational tools for predictive modeling of bioprocess conditions, nutrient availability, cellular metabolism, and protein quality, with the goal of optimizing culture media to enhance protein yields while reducing costs and environmental impact. We conclude by addressing the challenges of translating laboratory-scale medium optimization to industrial-scale settings and exploring future AI/ML-driven approaches that may overcome current bottlenecks and accelerate medium design for RPP. Overall, this review provides a unified framework for advancing smart medium design in RPP.

Artificial Intelligence/Machine Learning (AI/ML)↗

Influence of substituents on the vectorial difference static dipole upon excitation in synthetic bacteriochlorins

Organic dye aggregates have been shown to exhibit exciton delocalization in natural and synthetic systems. Such dye aggregates show promise in the emerging area of quantum information science (QIS). We believe that the difference static dipole (Δd) is an essential dye parameter in the development of molecular QIS systems. However, a foundational understanding of the structural factors influencing Δd remains elusive. Bacteriochlorins play a vital role in photosynthesis due to their exceptional photophysical properties. Therefore, bacteriochlorins are particularly suitable dyes for the construction of aggregate systems for QIS. Synthetic bacteriochlorins further offer stability and tunability via chemical modifications. Here, the influence of substituents on the Δd of monomeric (non-aggregated) dyes was investigated via density functional theory (DFT) and time-dependent (TD-)DFT in a set of 5-methoxybacteriochlorins progressively substituted with ethynyl, phenyl, and phenylethynyl substituents at the 3,13- and 3,13,15-positions of the macrocycle. Symmetrically substituted 5-methoxybacteriochlorins were shown to have the largest Δd. The increase in Δd in the series of dyes was largely due to changes in orientation of the static dipole upon excitation rather than large changes in magnitude. In addition, the transition dipole (μ) and the angle between Δd and μ (ζ) were calculated. Three 5-methoxybacteriochlorins with high predicted Δd and μ were synthesized and characterized spectroscopically. The trend in Δd values empirically determined using the solvatochromic Stokes shift method was comparable with the DFT calculations.

36 MATERIALS SCIENCE↗

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↗

Confronting Future Models with Future Satellite Observations of Clouds and Aerosols

The NASA Aerosol, Clouds, Convection and Precipitation (ACCP) Study convened a workshop in November 2020 to understand the future of modeling aerosols, clouds, convection and precipitation, and how satellite data can contribute to that future. ACCP is a project to define a satellite mission to be launched late in the 2020’s to advance cloud and aerosol science, following the recommendations of the latest NASA Decadal Survey. The ACCP modeling workshop goal was to answer the following questions: 1. What will be the critical science questions for clouds and aerosols in 10 years? 2. Where will simulations of clouds and aerosols across scales of space (process models to global) and time (nowcasting to climate prediction) be in 10 years? 3. What data will be available from space? What data would provide the most benefit? 4. What are the state of the art methods for confronting models with cloud and aerosol observations, including assimilation and climatological analysis techniques? The virtual workshop was anchored by a series of pre-recorded talks. Two days of synchronous sessions focused on discussion of the talks, along with small group breakout exercises. After an introduction to the ACCP concept came a panel discussing the future of modeling clouds and aerosols across scales. Participants were then asked to contribute their ideas. On the second day, there were two panel discussions. First came a discussion of the future of satellite observing systems. Second was a discussion of model-data synthesis methods. Finally, participants were asked to develop their own model-data synthesis proposal. The meeting began with an overview of the ACCP mission concept by Graeme Stephens (NASA-JPL). ACCP is a satellite mission for clouds and aerosols, likely anchored by advanced active lidar and radar systems in space, designed to observe detailed aerosol profile and type information, as well as cloud microphysics and dynamics. ACCP will integrate across sensors and observational types to get multi-spectral views of the same scenes, with better resolution than is available today. Launch is scheduled for 2027 or 2029. ACCP is being thought of as a comprehensive mission that may comprise more than one platform and more than one orbit plane (i.e., inclined and polar), with multiple combinations of sensors.

Future Models↗

3D simulations of spinlike flames in Co/Al multilayers with enhanced conduction losses

Reactive Co/Al multilayers are uniformly structured materials that may be ignited to produce rapid and localized heating. Prior studies varying the bilayer thickness (i.e., sum of two individual layers of Co and Al) have revealed different types of flame morphologies, including: (a) steady/planar, (b) wavy/periodic, and (c) transverse bands, originating in the flame front. These instabilities resemble the “spin waves” first observed in the early studies of solid combustion (i.e., Ti cylinder in a N 2 atmosphere), and are likewise thought to be due to the balance of heat released by reaction and heat conduction forward into the unreacted multilayer. However, the multilayer geometry and three-dimensional (3D) edge effects are relatively unexplored. In this work, a new diffusion-limited reaction model for Co/Al multilayers was implemented in large, novel 3D finite element analysis (FEA) simulations, in order to study the origins of these spinlike flames. This reaction model builds upon previous work by introducing three new phase-dependent property models for: (1) the diffusion coefficient, (2) anisotropic thermal conductivity tensor, and (3) bulk heat capacity, as well as one additional model for the bilayer-dependent heat of reaction. These novel 3D simulations are the first to predict both steady and unsteady flames in Co/Al multilayers. Moreover, two unsteady modes of flame propagation are identified, which depend on the enhanced conduction losses with slower flames, as well as flame propagation around notched edges. Finally, future work will consider the generality of the current modeling approach and also seek to define a more generalized set of stability criteria for additional multilayer systems.

42 ENGINEERING↗

Charge Disproportionation at Twisted SrTiO 3 Bilayer Interface Driven by Local Atomic Registry

The interplay of lattice, orbital, and charge degrees of freedom in complex oxide materials has hosted a plethora of exotic quantum phases and physical properties. Recent advances in the synthesis of freestanding complex oxide membranes and twisted heterostructures assembled from membranes provide diverse opportunities for discovery using moiré design with local lattice control. To this end, we designed moiré crystals at the coincidence site lattice condition, providing commensurate structure within the moiré supercell arising from the multiatom complex oxide unit cell. We fabricated such twisted bilayers from freestanding SrTiO 3 membranes and used depth-sectioning-based electron microscopic methods to investigate ordered charge states at the moiré interface. By selectively imaging SrTiO 3 atomic planes at different depths through the bilayer, we clearly resolved the moiré periodic structure at the twisted interface and found that it exhibits lattice-dependent charge disproportionation in the local atomic registry within the moiré supercell. Density functional modeling of the twisted oxide interface predicts that these moiré phenomena are accompanied by a two-dimensional flat band that can drive exceptional electronic phases. Our work provides a robust strategy for controlling moiré periodicity in twisted oxides and paves pathways to exploit the extraordinary functionalities via moiré lattice-driven charge-orbital correlation.

charge disproportionation↗

Phase Field Modeling of Pressure Induced Densification in Solid Electrolytes

Adoption of dense and homogeneous solid electrolytes can possibly mitigate the propagation of lithium dendrites and enable lithium metal anodes. Application of external pressure helps to minimize the sintering temperature in oxide ceramics and can potentially densify softer sulfide electrolytes even under room temperature conditions. Here, a previously developed phase field-based computational scheme for predicting the high-temperature sintering-induced densification of oxide ceramic solid electrolytes is extended in the present context to capture the influence of external pressure for densifying solid electrolytes. Two different bulk deformation mechanisms, namely, "reorganization" and "creep deformation," are dominant under external pressure, which is different from the surface and grain-boundary diffusion-induced densification of solid electrolytes that occurs during high temperature sintering. External pressure also increases the points of contact between the particles, which further enhances the propensity of diffusion-induced sintering process. Results obtained from simulations indicate that densification under external pressure is independent of the solid electrolyte particle morphology. Finally, a phase map is generated between applied pressure and temperature for achieving complete densification of oxide ceramics, which can possibly guide the synthesis of thin and dense solid electrolyte separators.

25 ENERGY STORAGE↗

Development of Advanced Life Cycle Costing Methods for Technology Benefit/Cost/Risk Assessment

The overall objective of this three-year grant is to provide NASA Langley's System Analysis Branch with improved affordability tools and methods based on probabilistic cost assessment techniques. In order to accomplish this objective, the Aerospace Systems Design Laboratory (ASDL) needs to pursue more detailed affordability, technology impact, and risk prediction methods and to demonstrate them on variety of advanced commercial transports. The affordability assessment, which is a cornerstone of ASDL methods, relies on the Aircraft Life Cycle Cost Analysis (ALCCA) program originally developed by NASA Ames Research Center and enhanced by ASDL. This grant proposed to improve ALCCA in support of the project objective by updating the research, design, test, and evaluation cost module, as well as the engine development cost module. Investigations into enhancements to ALCCA include improved engine development cost, process based costing, supportability cost, and system reliability with airline loss of revenue for system downtime. A probabilistic, stand-alone version of ALCCA/FLOPS will also be developed under this grant in order to capture the uncertainty involved in technology assessments. FLOPS (FLight Optimization System program) is an aircraft synthesis and sizing code developed by NASA Langley Research Center. This probabilistic version of the coupled program will be used within a Technology Impact Forecasting (TIF) method to determine what types of technologies would have to be infused in a system in order to meet customer requirements. A probabilistic analysis of the CER's (cost estimating relationships) within ALCCA will also be carried out under this contract in order to gain some insight as to the most influential costs and the impact that code fidelity could have on future RDS (Robust Design Simulation) studies.

Yackovetsky, Robert↗

Effects of microgravity on urinary osteopontin

Increased risk of renal stone formation during space flight has been linked primarily to increased calcium excretion from bone demineralization induced by space flight. Other factors contributing to increased risk include increased urinary calcium oxalate supersaturation, while urinary citrate, magnesium and volume are all decreased. The aim of this study was to increase the predictive value of stone risk profiles for crew members during space flight by evaluating the excretion of urinary protein inhibitors of calcium crystallization so that more comprehensive stone risk profiles could relate mineral saturation to the concentrations of inhibitor proteins. Levels of urinary osteopontin (uropontin) are reported in a series of 14 astronauts studied before, during, and after space flights. During space flight, a compensatory increase in uropontin excretion was not observed. However, the uropontin excretion of a majority of astronauts was increased during the period after space flight and was maximal at 2 wk after landing. The downward shift in the molecular size of uropontin observed in samples obtained during space flight was shown to result from storage at ambient temperature during flight, rather than an effect of microgravity on uropontin synthesis.

NASA Experiment Number 9401651↗

Collaborative Research: Advancing Arctic Climate Projection Capability at Seasonal to Decadal Scales (Final Technical Report)

The Regional Arctic System Model (RASM) at process resolving configurations has been used to (i) advance understanding of physical processes and feedbacks involved in Arctic amplification and (ii) understand and potentially reduce uncertainty in prediction of arctic climate change at seasonal to decadal scales. RASM consists the atmosphere (Weather and Research Forecasting model, WRF), ocean (Parallel Ocean Program, POP), sea ice (CICE), land hydrology (Variable Infiltration Capacity model, VIC), river routing scheme (RVIC), marine biogeochemistry components and the coupling framework (CPL7). Its domain is pan-Arctic, with the atmosphere and land components configured on a 50-km or 25-km grid and four configurations of the ocean and sea ice components: 1/12°(~9.3km) or 1/48°(~2.4km) and 45 or 60 vertical layers. These RASM configurations have been motivated by the emerging exascale capability for high performance computing to improve model fidelity. The dynamical downscaling of reanalysis allows comparison of RASM results with observations in place and time to: (i) advance system level understanding of physical processes and coupling involved in an event, (ii) optimize model parameter space, (iii) diagnose and reduce model biases and (iv) produce realistic and consistent across all the components initial conditions for predictions and predictability studies, which are all unique capabilities not available in global Earth System Models (ESMs). An evaluation of RASM 1.0 (Cassano et al. 2017) revealed that it had a cold bias over the oceans and a warm bias over land areas due largely to cloud and radiation biases in the model, with too little cloud cover simulated over land and too much cloud cover simulated over sub-polar oceans. This study has motivated an upgrade to WRF version 3.7.1 in RASM and allowed for the inclusion of the radiative impact of convective clouds. A variety of atmospheric physics parameterizations were evaluated against observations (e.g. data from the Arctic Clouds in Summer Experiment (ACSE); Sedlar et al. 2020) to identify an optimal suite of WRF physics options in RASM. The RASM with the optimized WRF physics were used to study the impact of strong mesoscale winds over the ocean around the southern tip of Greenland (DuVivier and Cassano 2016) and their impact on oceanic convection (DuVivier et al. 2017a). Data from the PolarWinds field campaign were used to evaluate WRF boundary layer physics and resolution impacts on the simulation of a Greenland barrier wind event (DuVivier et al. 2017b). The RVIC streamflow routing model has been implemented in RASM to realistically represent high-resolution streamflow processes (Hamman et al. 2017) and to couple the land buoyancy fluxes to the ocean. The RASM-RVIC high-resolution data set of all coastal freshwater fluxes for the Arctic drainage basin and surrounding areas for 1979-2014 was published as a separate product (https://doi.org/10.5281/zenodo.293037). The fidelity of atmospheric momentum transfer to and the response of polar marine Ekman layer in RASM and Community Earth System Model (CESM) was investigated by Roberts et al. (2015). The increased frequency of oceanic flux exchange in CESM, following the RASM guidance, caused a considerable increase in the median inertial ice speed across the Southern Ocean and parts of the Arctic. A comprehensive evaluation of the RASM1.0 atmosphere-ocean-sea ice-land interface was completed by Brunke et al. (2018). RASM was also demonstrated for its capability to simulate extreme events in agreement with observations in space and time (Lee et al. submitted). In particular, the development of three open water events, known as polynyas, have been simulated north of Greenland in February of 2011, 2017 and 2018, in agreement with satellite observations for the past four decades. The optimized RASM sea ice results have been favorably evaluated against satellite observations and a subset of eleven CMIP6 models (Watts et al. submitted). In a complementary project, Jin et al. (2018) have shown that RASM with higher-resolution and new sea-ice processes contributed to lower model errors in sea-ice conditions, concentrations of nutrients and ice algae, in comparison to results from the coarse-resolution (1°) CESM. In two other complementary studies, RASM results were used (i) to explain areas of concentrated use by bowhead whales, the seasonal progression in the use, and the physical environment within those areas (Citta et al. 2015) and (ii) for a synthesis of fall bowhead whales distribution and migration in the Bering-Chukchi-Beaufort (BCB) Sea to investigate whale movements and feeding to the local ocean hydrography and currents (Citta et al. 2018). However, the multi-decadal output from the CESM Large Ensemble yielded unrealistic forcing. Instead, the shorter NCEP CFSv2 9-month forecasts were successfully tested and afforded an increased ensemble size (~30) to demonstrate gains of dynamical downscaling at sub-seasonal to intra-annual time scales. The improved model physics and coupling among RASM model components have yielded more realistic representation of the sea ice cover and consistent across all model components initial conditions. Consequently, RASM demonstrates significant gains compared to simulation of sea ice in the NCEP reanalysis. In addition, RASM 6-month ensemble forecasts yield very realistic sea ice distribution, which demonstrates both significant gains of dynamical downscaling and the continued impact of the initial conditions on forecasts out to 6 months (https://nps.edu/web/rasm/predictions). A follow up study using RASM for dynamical downscaling of the more realistic CESM initialized Decadal Prediction Large Ensemble output is currently ongoing as part of the DOE RGMA HiLAT-RASM project.

54 ENVIRONMENTAL SCIENCES↗

Self-Assembly of Flexible Linear–Semiflexible Bottlebrush–Flexible Linear Triblock Copolymers

Block copolymer (BCP) self-assembly is a fundamental process in which incompatible blocks spontaneously form organized microstructures with broad practical applications. Classical understanding is that the domain spacing is limited by the contour length of the polymer backbone. Here, using a combination of molecular design, chemical synthesis, small-/wide-angle X-ray scattering, transmission electron microscopy, and electron tomography, we discover that this molecular picture does not hold for architecturally semiflexible BCPs. For strongly segregated linear–semiflexible bottlebrush–linear triblock copolymers, the size of the bottlebrush domain can be twice the bottlebrush backbone contour length. The mechanism of such anomalous self-assembly is likely that the interfacial repulsion between the incompatible blocks is large enough to pull a part of the linear end blocks into the bottlebrush domain. This effectively increases the bottlebrush domain size. Moreover, the semiflexible bottlebrush widens the regime for the cylinder morphology that is associated with the volume fraction of the end blocks fC SFB ∈ (0.10, >0.41). This window is much wider than that for flexible linear BCPs, fC F ∈ (0.14, 0.35), and that predicted by the recent self-consistent field theory for linear-bottlebrush BCPs of the same chemistry and molecular architecture. Finally, our experimental findings reveal previously unrecognized mechanisms for the self-assembly of architecturally complex BCPs.

36 MATERIALS SCIENCE↗

Structural Characterization of Uranium Tetrafluoride Hydrate (UF 4 ·2.5H 2 O)

Uranium tetrafluoride is an important intermediate in the nuclear fuel cycle. Facile synthesis of its hydrate, uranium tetrafluoride hydrate (UF 4 ·2.5H 2 O), has recently been reported. The hydrate forms by contacting anhydrous UF 4 with neat H 2 O at room temperature for 24 h or by exposing anhydrous UF 4 to high relative humidity (>90%) conditions for several weeks. These pathways are of clear environmental relevance. Further understanding of the structure and optical spectra of UF 4 ·2.5H 2 O, especially of the water molecules, is therefore necessary. Herein, the structure of UF 4 ·2.5H 2 O was probed using time-of-flight neutron powder diffraction to improve understanding of the crystalline water environments in the structure. The complete structure was elucidated and compared to a previously reported partial structure for UF 4 ·2.5H 2 O and a predicted complete structure from density functional theory. The crystalline structure exhibits three distinct water environments: two of the three water sites are bound to uranium, and the third water is unbound or “free”. Furthermore, the completed structure reveals an extensive hydrogen bonding network involving water–fluorine and water–water interactions. One bound water site participates in hydrogen bonding with nearby fluoride ligands (O–H···F–U), and the second bound water site participates in hydrogen bonding with the unbound water (O–H···O) and a nearby fluoride ligand (O–H···F–U); the unbound water participates in hydrogen bonding with bound water (O–H···O–U). Low-temperature experiments and thermal analysis indicate UF 4 ·2.5H 2 O is thermally stable from 10 to 358 K, undergoes dehydration at higher temperatures, and is nearly dehydrated at 473 K. Structural measurements provide foundational understanding and will inform future investigations of the thermal and environmental stability of UF 4 ·2.5H 2 O.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Integrated dynamic analysis simulation of space stations with controllable solar array

A methodology is formulated and presented for the integrated structural dynamic analysis of space stations with controllable solar arrays and non-controllable appendages. The structural system flexibility characteristics are considered in the dynamic analysis by a synthesis technique whereby free-free space station modal coordinates and cantilever appendage coordinates are inertially coupled. A digital simulation of this analysis method is described and verified by comparison of interaction load solutions with other methods of solution. Motion equations are simulated for both the zero gravity and artificial gravity (spinning) orbital conditions. Closed loop controlling dynamics for both orientation control of the arrays and attitude control of the space station are provided in the simulation by various generic types of controlling systems. The capability of the simulation as a design tool is demonstrated by utilizing typical space station and solar array structural representations and a specific structural perturbing force. Response and interaction load solutions are presented for this structural configuration and indicate the importance of using an integrated type analysis for the predictions of structural interactions.

Heinrichs, J. A.↗

Performance of a Smart Vibration Isolator for Precision Spacecraft Instruments

Under the ARPA SMS Partnership Program for Synthesis and Processing of Smart Materials, Lockheed Missiles and Space company, Inc. has developed a demonstration prototype vibration cancelling mount using electrostrictive ceramic and shape-memory alloy actuators. Shape-memory actuators provide an adaptive-passive, self-damping support for isolation, while the electrostrictive actuators are employed to provide force and position control. The demonstration device was designed to address generic requirements for vibration stabilization of precision spacecraft instruments. It is reconfigurable to operate in any of four modes; passive isolation, active-passive isolation using force cancellation, active precision positioning, and active disturbance rejection. The presentation summarizes design of the device design and results of experimental evaluations of the device in isolation (active and passive) and positioning modes. Rejection of payload-borne disturbances is also discussed with reference to predictions from experimentally calibrated simulations. Finally, avenues for further development and refinement of the device are discussed.

Regelbrugge, Marc E.↗

Domain architecture and catalysis of the Staphylococcus aureus fatty acid kinase

Fatty acid kinase (Fak) is a two-component enzyme that generates acyl-phosphate for phospholipid synthesis. Fak consists of a kinase domain protein (FakA) that phosphorylates a fatty acid enveloped by a fatty acid binding protein (FakB). The structural basis for FakB function has been established, but little is known about FakA. Here, we used limited proteolysis to define three separate FakA domains: the amino terminal FakA_N, the central FakA_L, and the carboxy terminal FakA_C. The isolated domains lack kinase activity, but activity is restored when FakA_N and FakA_L are present individually or connected as FakA_NL. The X-ray structure of the monomeric FakA_N captures the product complex with ADP and two Mg 2+ ions bound at the nucleotide site. The FakA_L domain encodes the dimerization interface along with conserved catalytic residues Cys240, His282, and His284. AlphaFold analysis of FakA_L predicts the catalytic residues are spatially clustered and pointing away from the dimerization surface. Furthermore, the X-ray structure of FakA_C shows that it consists of two subdomains that are structurally related to FakB. Analytical ultracentrifugation demonstrates that FakA_C binds FakB, and site-directed mutagenesis confirms that a positively charged wedge on FakB meshes with a negatively charged groove on FakA_C. Finally, small angle X-ray scattering analysis is consistent with freely rotating FakA_N and FakA_C domains tethered by flexible linkers to FakA_L. These data reveal specific roles for the three independently folded FakA protein domains in substrate binding and catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Out-of-distribution detection with non-parametric density estimation for models predicting processing history of uranium ore concentrates

The rapid advancement in machine learning (ML) and computer vision (CV) coincides with the growth of interest in deploying these ML/CV models in numerous fields from medicine to social science. Similar to those areas, we have witnessed a great number of works in materials science employing ML/CV models – neural networks in particular – in their studies in recent years. These models have proven to obtain accurate performance in various tasks. However, these models struggle to attain a similar performance when encountering test samples coming from a distribution that is different from the training set. More importantly, they fail without providing any warning to the users. Therefore, we propose a framework for detecting out-of-distribution (OOD) samples to alert users when a human intervention might be necessary in this work. Specifically, we explore the use of a non-parametric density estimation method to detect OOD samples. Here, we assess OOD detection capability of the proposed framework on ML models developed for categorizing precipitation routes of U 3 O 8 when encountering OOD datasets that contain samples (1) undergone different imaging acquisition process, (2) undergone different material synthesis process, and (3) different materials than ID set. Through those experiments, we achieve an average area under the receiver operating characteristic (AUROC) of at least 91% on average in detecting OOD samples. With minimal overhead cost and superior performance, the proposed framework enables a reliable and safe system when deploying in real-world scenarios.

Convolutional neural networks↗

Deep-Learning-Based Koopman Modeling for Online Control Synthesis of Nonlinear Power System Transient Dynamics

Power system stability and control have become more challenging due to the increasing uncertainty associated with renewable generation. Here, the performance of conventional control is highly driven by the physics-based offline-developed dynamic models that can deviate from the actual system characteristics under different operating conditions and/or configurations. Data-driven approaches based on online measurements can be a better solution to addressing these issues by capturing real-time operation conditions. This article describes a novel fully data-driven probabilistic framework to derive a linear representation of postcontingency grid dynamics and online prescribe control based on the derived model to enhance transient stability. The complex nonlinear power system dynamics is approximated by a linear model by using multiple neural network modules that infer distributions of the observations and introducing a Koopman layer to sample possible Koopman linear models from the inferred distributions. The trained model features linearity that can be easily incorporated into the existing linear control design paradigm and ease the controller design process. The effectiveness of Koopman-based control designs is validated through comparative case studies, which demonstrate increased prediction accuracy and control performance when applied to a power system with heterogeneous generator dynamics.

24 POWER TRANSMISSION AND DISTRIBUTION↗