Experimental Testing of the Theoretically Predicted Magnetic Properties for Kagomé Compounds in the Li–Fe–Ge System
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Mantravadi, Aishwarya [Department of Chemistry; Io↗
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Multiple highly expressed phospho enol pyruvate carboxylase genes have divergent enzyme kinetic properties in two C4 grasses
Abstract Background and Aims Phosphoenolpyruvate (PEP) carboxylase (PEPC) catalyses the irreversible carboxylation of PEP with bicarbonate to produce oxaloacetate. This reaction powers the carbon-concentrating mechanism (CCM) in plants that perform C4 photosynthesis. This CCM is generally driven by a single PEPC gene product that is highly expressed in the cytosol of mesophyll cells. We found two C4 grasses, Panicum miliaceum and Echinochloa colona, that each have two highly expressed PEPC genes. We characterized the kinetic properties of the two most abundant PEPCs in E. colona and P. miliaceum to better understand how the enzyme’s amino acid structure influences its function. Methods Coding sequences of the two most abundant PEPC proteins in E. colona and P. miliaceum were synthesized by GenScript and were inserted into bacteria expression plasmids. Point mutations resulting in substitutions at conserved amino acid residues (e.g. N-terminal serine and residue 890) were created via site-directed PCR mutagenesis. The kinetic properties of semi-purified plant PEPCs from Escherichia coli were analysed using membrane-inlet mass spectrometry and a spectrophotometric enzyme-coupled reaction. Key Results The two most abundant P. miliaceum PEPCs (PmPPC1 and PmPPC2) have similar sequence identities (>95 %), and as a result had similar kinetic properties. The two most abundant E. colona PEPCs (EcPPC1 and EcPPC2) had identities of ~78 % and had significantly different kinetic properties. The PmPPCs and EcPPCs had different responses to allosteric inhibitors and activators, and substitutions at the conserved N-terminal serine and residue 890 resulted in significantly altered responses to allosteric regulators. Conclusions The two, significantly expressed C4Ppc genes in P. miliaceum were probably the result of genomes combining from two closely related C4Panicum species. We found natural variation in PEPC’s sensitivity to allosteric inhibition that seems to bypass the conserved 890 residue, suggesting alternative evolutionary pathways for increased malate tolerance and other kinetic properties.
DiMario, Robert J. (ORCID:0000000250566868)↗
Physical Properties of the Stone Meteorites: Implications for the Properties of Their Parent Bodies
The physical properties of the stone meteorites provide important clues to understanding the formation and physical evolution of material in the Solar protoplanetary disk as well providing indications of the properties of their asteroidal parent bodies. Knowledge of these properties is essential for modeling a number of Solar System processes, such as bolides in planetary atmospheres, the thermal inertia of atmosphereless solid body surfaces, and the internal physical and thermal evolution of asteroids and rock-rich icy bodies. In addition, insight into the physical properties of the asteroids is important for the design of robotic and crewed reconnaissance, lander, and sample return spacecraft missions to the asteroids. One key property is meteorite porosity, which ranges from 0% to more than 40%, similar to the range of porosities seen in asteroids. Porosity affects many of the other physical properties including thermal conductivity, speed of sound, deformation under stress, strength, and response to impact. As a result of the porosity, the properties of most stone meteorites differ significantly from those of compact terrestrial rocks, whose physical properties have been used in many models of asteroid behavior. A few physical properties, such as grain density, magnetic susceptibility, and heat capacity are not functions of porosity. Taken together, the grain density and the magnetic susceptibility can be used to classify unweathered or minimally weathered ordinary chondrites. This provides a rapid screening technique to identify heterogeneous samples, classify new samples, and identify misclassified meteorites or interlopers in strewn fields.
Chondritic meteorites↗
Learning interpretable surface elasticity properties from bulk properties via neural network equation learners
Surface elasticity is central to understanding the mechanics and stability of surfaces and interfaces. It is characterized by quantities such as surface tension, residual surface stress, and surface stiffness. However their analytical expressions are typically difficult to derive from atomistic data, and depend strongly on modeling choices. This work presents a neural network-based equation learner which combines customized activation functions and connection-based pruning to discover parsimonious, closed-form equations for surface elasticity from atomistic simulations. Applying the method to seven face-centered cubic (FCC) metals, our equation learner uncovers interpretable equations that describe both low-Miller index and high-Miller index surface properties, capturing long-tail property distributions accurately. The discovered expressions are decoupled into two components: a universal, geometry-driven orientation function, and material-specific baseline coefficients. We find that lower-order properties such as surface tension are fundamentally geometry dependent, while higher-order properties such as surface stress and elasticity show more complex geometry and material dependence. We also relate material dependent coefficients to bulk properties, forming a clear map from bulk material properties to surface elasticity. Overall, this approach demonstrates that interpretable neurosymbolic machine learning can bridge the gap between atomistic simulations and physical laws, enabling the discovery of generalizable structure–property relationships for materials science phenomena such as surface elasticity.
Equation learning↗
JOINT APPOINTEE: Evolution of ferroelectric properties in SmxBi1-xFeO3 via automated Piezoresponse Force Microscopy across combinatorial spread libraries
Combinatorial spread libraries offer a innovative approach to explore the evolution of material properties over broad concentration, temperature, and growth parameter spaces. However, traditional limitation of this approach is the requirement for the read-out of functional properties across the library. Here we develop automated Piezoresponse Force Microscopy (PFM) for the exploration of combinatorial spread libraries and demonstrate its application in the SmxBi1-xFeO3 system with the ferroelectric-antiferroelectric morphotropic phase boundary. This approach relies on the synergy of the quantitative nature of PFM and the implementation of automated experiments that allow PFM-based sampling over macroscopic samples. The concentration dependence of pertinent ferroelectric parameters has been determined and used to develop the mathematical framework based on Ginzburg-Landau theory describing the evolution of these properties across the concentration space. We pose that a combination of automated scanning probe microscope and combinatorial spread library approach will emerge as an efficient research paradigm to close the characterization gap in the high-throughput materials discovery. We make the data sets open to the community and hope that this will stimulate other efforts to interpret and understand the physics of these systems.
Automated Microscopy, Combinatorial Library, Ferro↗
Estimating Vadose Zone Flow Properties at the 100 K-East Soil Flushing Site Using ERT Monitoring Data: 2023 Interim Report - 100 KE Soil Property Estimation
In situ soil flushing is being using at the Hanford 100 K-East (100 KE) area to transport mobile chromium contamination in the vadose zone to the water table, where it can be collected and treat through pump and treat operations. The efficacy of soil flushing is directly related to the volume of clean water that infiltrates through contaminated soils. In practice, it is infeasible to comprehensively monitor which regions of the vadose zone are being infiltrated through direct sampling of pore water. Consequently, there can be significant uncertainty about which regions of the subsurface have been treated, especially if hydrogeologic conditions are favorable for the development of unstable flows and preferred flow pathways through the vadose zone (Jarvis, Koestel, and Larsbo 2016). Current approaches for quantitative monitoring of soil flushing performance rely on contaminant concentration measurements collected from extractions wells. There is no quantitative information on the volume of flush water delivered to targeted regions of the vadose zone at the Hanford Site, leading to significant uncertainty regarding source term removal and long-term impacts to groundwater. If the subsurface hydrogeologic properties at the 100 KE Area were adequately known, qualitative metrics of soil flushing performance could be simulated, thereby negating expenses required to obtain quantitative performance information through borehole drilling/sampling. However, estimating in situ hydrogeologic properties has long proven elusive, due primarily to a lack of sufficient information to constrain heterogeneous property estimates to a useful degree of certainty. Estimating vadose zone hydrogeologic properties is particularly challenging due the dependence of hydraulic conductivity on saturation. This report describes progress toward a first-of-its-kind demonstration using surface time-lapse 3D electrical resistivity tomography (ERT) monitoring data to estimate the hydrogeologic properties that control flush water transport at the 100 KE soil flushing site. The ultimate objective is (1) to verify sufficient information exists in the ERT monitoring data to adequately resolve vadose zone hydraulic properties, and (2) generate a “digital twin” (i.e., a numerical simulator) that can be used to simulate the amount of flush water that has been delivered to each targeted region of the vadose zone, and thereby assess the efficacy of flush water delivery. Resulting performance estimates can be used in leu of comprehensive borehole drilling and direct sampling (or wellbore logging) that would otherwise be required to obtain the same information.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Exploring biofiber properties and their influence on biocomposite tensile properties
Biofibers serve as effective reinforcements for neat polylactic acid (PLA) in biocomposites, offering an attractive opportunity to decarbonize the manufacturing sector of the United States by displacing fossil-based reinforcement fibers such as carbon fibers. Also, biofiber production can stimulate economic growth in rural economies, fueling sustainable development. PLA resins are commonly compounded with biofibers to create biocomposites suitable for additive manufacturing. PLA-biofiber composites often exhibit better overall material properties than neat (pure) PLA, but the associations between biofiber properties and the material properties of their biocomposites remain largely unexplored. Hence, this research delves into a comprehensive exploration of diverse biofibers, scrutinizing their physical and chemical attributes, including size, shape, ash content and biochemical composition. The study meticulously analyzes the flow properties of each biofiber and elucidates the ultimate tensile strengths and Young's modulus of corresponding biocomposite samples. Noteworthy correlations between biofiber and biocomposite tensile properties are uncovered, shedding light on critical interrelationships. The study introduces an approach employing regression models to predict the ultimate tensile strength and Young's modulus of biocomposites. These models, validated with a cross-validation technique, exhibit remarkable predictive accuracy, particularly in estimating ultimate tensile strength. © 2024 Oak Ridge National Laboratory managed by UT-Battelle, LLC and The Author(s). Polymer International published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.
36 MATERIALS SCIENCE↗
Mechanical properties of Zircaloy cladding tubes and contributions to M.E.T.A. mechanical property database
To support a multi-laboratory Methodology, Evaluation, Testing, and Analysis (M.E.T.A.) cladding properties database, Oak Ridge National Laboratory’s (ORNL’s) cladding mechanical test geometries were manufactured from several nuclear-relevant cladding alloys and subsequently tested. These geometries were developed as mechanical test specimens to evaluate the properties of tube materials that may be used for irradiation testing at ORNL’s High Flux Isotope Reactor. They may also be used as test articles to be harvested—via in-cell machining—from commercially irradiated fuel rods and later tested. This report explores the differences among axial, hoop, and SSJ tensile geometries with partially recrystallized Zircaloy-2 to test ORNL correlation-based methods on a plate material that approximates, to the greatest extent possible, the characteristics of nuclear industry tubing. Furthermore, several tests were conducted with ORNL’s Zircaloy-4 tube inventory to (1) develop material properties as a standard for future tests, (2) determine the effect of the US Department of Energy’s Advanced Fuels Campaign coating processes on tube mechanical properties, and (3) evaluate the effect of specimen machining methods on the mechanical properties of tube geometries.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Thermodynamic and transport combustion properties of hydrocarbons with air. Part 1: Properties in SI units
Thermodynamic and transport combustion properties were calculated for a wide range of conditions for the reaction of hydrocarbons with air. Three hydrogen-carbon atom ratios (H/C = 1.7, 2.0, 2.1) were selected to represent the range of aircraft fuels. For each of these H/C ratios, combustion properties were calculated for the following conditions: Equivalence ratio: 0, 0.25, 0.5, 0.75, 1.0, 1.25 Water - dry air mass ratio: 0, 0.03 Pressure, kPa: 1.01325, 10.1325, 101.325, 1013.25, 5066.25 (or in atm: 0.01, 0.1, 1, 10, 50) Temperature, K: every 10 degrees from 200 to 900 K; every 50 degrees from 900 to 3000 K Temperature, R: every 20 degrees from 360 to 1600 R; very 100 degrees from 1600 to 5400 R. The properties presented are composition, density, molecular weight, enthalphy, entropy, specific heat at constant pressure, volume derivatives, isentropic exponent, velocity of sound, viscosity, thermal conductivity, and Prandtl number. Property tables are based on composites that were calculated by assuming both: (1) chemical equilibrium (for both homogeneous and heterogeneous phases) and (2) constant compositions for all temperatures. Properties in SI units are presented in this report for the Kelvin temperature schedules.
Gordon, S.↗
A Flexible Parameterization for Shortwave and Longwave Optical Properties of Ice Crystals and Derived Bulk Optical Properties for Climate Models
We provide a parameterization of the extinction efficiency, single scattering albedo and asymmetry parameter of single ice crystals with any combination of particle volume, projected area, component aspect ratio and crystal distortion at any wavelength between 0.2 and 100 mm. The paramerization is an extension of the one previously published by van Diedenhoven et al. (2014, https://doi.org/10.1175/JAS-D-13-0205.1). In addition, the parameterized optical properties are integrated over size distributions yielding bulk extinction efficiencies, single scattering albedos and asymmetry parameters for large ranges of effective radii, particle component aspect ratios and crystal distortion values. The parameterization of single particle optical properties is evaluated with a reference database. The bulk optical properties are evaluated against the ice model selected for the Moderate Resolution Imaging Spectroradiometer (MODIS) Collection 6 products, for which accurate optical properties are available. Mean absolute errors in parameterized extinction efficiency, asymmetry parameter and single scattering albedo are shown to be 0.0272, 0.00890 and 0.00468, respectively for shortwave wavelengths, while they are 0.0641, 0.0368 and 0.0200 in the longwave. Shortwave and longwave asymmetry parameter and single scattering albedos are shown to vary strongly with particle component aspect ratio and distortion, resulting in substantial variation in shortwave fluxes, but relatively small variations in longwave cloud emissivity. The parameterization and bulk optical properties are made publicly available.
Bastiaan Van Diedenhoven↗
False Beliefs about the Overarching Properties and Overarching Properties Related Arguments
False beliefs about new ideas are not new. They happen all the time, for a wide variety of reasons. Although the Overarching Properties are solidly grounded in time-honored principles, they constitute a novel expression of those ideas, and newness-based false beliefs about them are to be expected. Similarly, although Overarching Properties Related Arguments are solidly grounded in thousands of years of study of the principles of argumentation, they introduce concepts and applications that are novel to many engineers and engineering managers. So, false beliefs about them are also to be expected. Indeed, false beliefs have arisen and are spreading in the wild about both the Overarching Properties and Overarching Properties Related Arguments. This paper seeks to dispel three known false beliefs about each concept.
overarching properties↗
Use of a Lignin-Based Admixture for Tailoring the Rheological Properties of Mortars for 3D Printing: Preprint
Efforts toward decarbonizing construction materials and industrial processes related to cement and concrete can be aided via multifaceted approaches that target alternative admixtures as well as precision control of fabrication. Chemical admixtures for water reduction have played a crucial role in the development of advanced concrete mixtures. Newer biomass processing techniques developed for aviation fuel production from corn stover biomass produce a more reactive lignin byproduct that is suitable for chemical modifications to mimic the properties of polycarboxylate ether admixtures with a smaller carbon footprint. The present study examines the use of lignin-based water-reducing admixture in cement pastes and mortar mixtures for 3D printing. The experimental program explores the use of different dosages of lignin-based admixture to produce 3D-printed samples with appropriate extrudability and buildability. The rheological characterization was performed to determine the flow curve of various mixtures. Finally, the heat of hydration of cement pastes was monitored via isothermal calorimetry to assess the impact of lignin-based admixtures on the hydration process of cement. The results of this study indicate that the use of biomass by-products, such as lignin-based admixtures have great potential to effectively control the fresh-state properties of cement-based materials.
bio-based admixtures↗
The nontrivial effects of annealing on superconducting properties of Nb single crystals
The effect of annealing on the superconducting properties of niobium single crystals was studied using optical, magnetic, and scanning tunneling microscopy (STM) methods. Pieces of the same crystal boule were studied before and after the annealing at 800 ${^\circ}\textrm{C}$, 1400 ${^\circ}\textrm{C}$, and near the melting point of niobium (2477 ${^\circ}\textrm{C}$). The initial samples had a high hydrogen content and low-temperature imaging revealed large hydrides (hundreds of micrometers) appearing below 190 K. The formation of these large precipitates is already completely suppressed by annealing at 800 ${^\circ}\textrm{C}$. However, the overall superconducting properties of the annealed samples did not improve and, in fact, worsened. In particular, the superconducting transition temperature decreased, the upper critical field increased, and the pinning strength increased. In the STM study, the sample was annealed initially at 400 ${^\circ}\textrm{C}$, measured, annealed at 1700 ${^\circ}\textrm{C}$, and measured again. The STM revealed a ‘dirty’ superconducting gap with a significant spatial variation in tunneling conductance after annealing at 400 ${^\circ}\textrm{C}$. The clean gap was recovered after annealing at 1700 ${^\circ}\textrm{C}$. This is likely due to oxygen redistribution near the surface, which is always covered by oxide layers in as-grown crystals. Our results indicate that vacuum annealing at least up to 1400 ${^\circ}\textrm{C}$, while removing a large percentage of hydrogen, introduces additional nanosized defects, likely hydride precipitates, that act as efficient pair-breaking and pinning centers. The dimensionless scattering rate is estimated to have increased from $\Gamma = 0.2$ to about $\Gamma = 0.4$ after annealing at 1400 ${^\circ}\textrm{C}$. These results on single crystals differ drastically from those obtained in polycrystalline bulk niobium (i.e. cut from superconducting radio-frequency cavities), where annealing is known to have a significant positive effect that is attributed to the improvement of the crystalline structure masking the more subtle influence of the hydrides.
43 PARTICLE ACCELERATORS↗
ZM-21 magnesium alloy corrosion properties and cryogenic to elevated temperature mechanical properties
The mechanical properties of bare ZM-21 magnesium alloy flat tensile specimens were determined for test temperatures of +400 F, +300 F, +200 F, +80 F, 0 F, -100 F, -200 F, and -320 F. The ultimate tensile and yield strengths of the material increased with decreasing temperature with a corresponding reduction in elongation values. Stress corrosion tests performed under: (1) MSFC atmospheric conditions; (2) 95% relative humidity; and (3) submerged in 100 ppm chloride solution for 8 weeks indicated that the alloy is not susceptible to stress corrosion. The corrosion tests indicated that the material is susceptible to attack by crevice corrosion in high humidity and chemical type attack by chloride solution. Atmospheric conditions at MSFC did not produce any adverse effects on the material, probably due to the rapid formation of a protective oxide coating. In both the mechanical properties and the stress corrosion evaluations the test specimens which were cut transverse to the rolling direction had superior properties when compared to the longitudinal properties.
Montana, J. W.↗
Elevated temperature mechanical properties and residual tensile properties of two cast superalloys and several nickel-base oxide dispersion strengthened alloys
The elevated temperature tensile, stress-rupture and creep properties and residual tensile properties after creep straining have been determined for two cast superalloys and several wrought Ni-16Cr-4Al-yttria oxide dispersion strengthened (ODS) alloys. The creep behavior of the ODS alloys is similar to that of previously studied ODS nickel alloys. In general, the longitudinal direction is stronger than the long transverse direction, and creep is at least partially due to a diffusional creep mechanism as dispersoid-free zones were observed after creep-rupture testing. The tensile properties of the nickel-base superalloy B-1900 and cobalt-base superalloy MAR-M509 are not degraded by prior elevated temperature creep straining (at least up to 1 pct) between 1144 and 1366 K. On the other hand, the room temperature tensile properties of ODS nickel-base alloys can be reduced by prior creep strains of 0.5 pct or less between 1144 and 1477 K, with the long transverse direction being more susceptible to degradation than the longitudinal direction.
Whittenberger, J. D.↗
Dielectric property measurements in the Electromagnetic Properties Measurement Laboratory
The capability to measure the dielectric properties of various materials has been developed in the Electromagnetic Properties Measurement Laboratory (EPML) of the Electromagnetics Research Branch (ERB). Two measurement techniques which have been implemented in the EPML to characterize materials are the dielectric probe and waveguide techniques. Several materials, including some for which the dielectric properties are well known, have been measured in an attempt to establish the capabilities of the EPML in determining dielectric properties. Brief descriptions of the two techniques are presented in this report, along with representative results obtained during these measurements.
Cravey, Robin L.↗
Uniaxial Tensile Properties of AS4 3D Woven Composites with Four Different Resin Systems: Experimental Results and Analysis: Property Computations
As a part of the NASA Composite Technology for Exploration project, eight different AS4 3D orthogonal woven composite panels were manufactured and were subjected to mechanical testing including uniaxial tension along the weaves' warp direction. Each set, with four different resin systems (KCR-IR6070, EP2400, RTM6, and RS-50), included weave architectures designed using 12K and 6K AS4 carbon fiber yarns. For the tension testing conducted at Room Temperature Ambient (RTA) conditions, the elastic modulus and strength of these eight panels (as-processed and thermally-cycled) were measured and compared while the potential evolution of micro-cracking before and after thermal cycling were monitored via optical microscopy and X-Ray Computed Tomography. The data set also included test results of the as-processed materials at Elevated Temperature Wet (ETW) conditions. In the second part of this study, efforts were made to compute elastic constants for AS4 6K/RTM6 and AS4 12K/RTM6 materials by implementing a finite element approach and the Multiscale Generalized Method of Cells (MSGMC) technique developed at NASA Glenn Research Center. Digimat-FE was used to model the weave architectures, assign properties, calculate yarn properties, create the finite element mesh, and compute the elastic properties by applying periodic boundary conditions to finite element models of each repeating unit cell. The required input data for MSGMC was generated using Matlab® from Digimat exported weave information. Experimental and computational results were compared, and the differences and limitations in correlating to the test data were briefly discussed.
Property Computations↗
Uniaxial Tensile Properties of AS4 3D Woven Composites with Four Different Resin Systems: Experimental Results & Analysis - Property Computations
As a part of the NASA Composite Technology for Exploration project, eight different AS4 3D orthogonal woven composite panels were manufactured and were subjected to mechanical testing including uniaxial tension along the weaves' warp direction. Each set, with four different resin systems (KCR-IR6070, EP2400, RTM6, and RS-50), included weave architectures designed using 12K and 6K AS4 carbon fiber yarns. For the tension testing conducted at Room Temperature Ambient (RTA) conditions, the elastic modulus and strength of these eight panels (as-processed and thermally cycled) were measured and compared while the potential evolution of micro-cracking before and after thermal cycling were monitored via optical microscopy and X-Ray Computed Tomography. The data set also included test results of the as-processed materials at Elevated Temperature Wet (ETW) conditions. In the second part of this study, efforts were made to compute elastic constants for AS4 6K/RTM6 and AS4 12K/RTM6 materials by implementing a finite element approach and the Multiscale Generalized Method of Cells (MSGMC) technique developed at NASA Glenn Research Center. Digimat-FE was used to model the weave architectures, assign properties, calculate yarn properties, create the finite element mesh, and compute the elastic properties by applying periodic boundary conditions to finite element models of each repeating unit cell. The required input data for MSGMC was generated using Matlab® from Digimat exported weave information. Experimental and computational results were compared, and the differences and limitations in correlating to the test data were briefly discussed.
Property Computations↗