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At least 973 records · Page 54

Use of Inverse Reinforcement Learning for Identity Prediction

We adopt Markov Decision Processes (MDP) to model sequential decision problems, which have the characteristic that the current decision made by a human decision maker has an uncertain impact on future opportunity. We hypothesize that the individuality of decision makers can be modeled as differences in the reward function under a common MDP model. A machine learning technique, Inverse Reinforcement Learning (IRL), was used to learn an individual's reward function based on limited observation of his or her decision choices. This work serves as an initial investigation for using IRL to analyze decision making, conducted through a human experiment in a cyber shopping environment. Specifically, the ability to determine the demographic identity of users is conducted through prediction analysis and supervised learning. The results show that IRL can be used to correctly identify participants, at a rate of 68% for gender and 66% for one of three college major categories.

Hayes, Roy↗

Drought impacts on microbial trait distribution and feedback to soil carbon cycling

Abstract Quantifying the impact of drought on microbial processes and its consequences for soil carbon cycling is hindered by the lack of underlying mechanistic understanding. Therefore, there is a need to scale up the physiological response to changing water status from individual soil microbes to collective communities across different ecosystems. Here we propose the use of a framework that incorporates trait‐based ecology to link drought‐impacted microbial processes to rates of soil carbon decomposition and stabilisation. We briefly synthesise existing knowledge on the effects of drought on microbial physiology at the individual to community scale, before integrating this understanding within a framework incorporating life‐history strategy, ecological strategy and biochemistry. This framework highlights a dynamic allocation to high yield (Y), resource acquisition (A) and stress tolerance (S) pathways as environmental conditions change. Y‐A‐S strategies represent sets of traits that tend to correlate due to physiological or evolutionary trade‐offs. This framework enables assessment of microbial processes along two key environmental gradients of water and resource availability, both of which are constrained by drought. The variable chemistry of biomass and necromass produced under different physiological strategies in response to drying–rewetting impacts organic matter decomposition and stabilisation in soils, and should also be considered when quantifying soil carbon balance. We highlight that diversion of resources away from microbial growth can alter soil organic matter chemistry and its persistence depending on the kind of microbial compounds produced. To advance such a framework, we highlight avenues of research that would enable the further identification and quantification of traits linked to Y‐A‐S strategies and the physiological outcomes at the community level under drought and rewetting, and conclude by hypothesising how ecosystem‐level changes might feedback on to the soil carbon cycle. A scalable understanding of microbial drought‐response mechanisms affecting soil carbon cycling will transform the way microbial physiology is represented in ecosystem studies. Read the free Plain Language Summary for this article on the Journal blog.

59 BASIC BIOLOGICAL SCIENCES↗

De Nive Quinquangula: Pentagonal Snowflake Metal Nanocrystals as an Example of Emergence Phenomenon in Nanotechnology Complex Systems

The formation of snowflakes (SFL) is one of the most captivating phenomena in nature. The fabrication of multimetallic gold (Au) nanoparticles containing copper (Cu) and iron (Fe) is reported, which adopt snowflake-like morphology after nanoparticle aggregation. The synthesis of these snowflake-like Au microcrystals occurs mainly by kinetic control. In this process, a surfactant-assisted salt reduction method is employed on a heated substrate. Here, the metal salts react within seconds to form nanoparticles. This process results in a hierarchical structure with pseudo-pentagonal symmetry and chiroptical activity. We discuss how large superstructures emerge from nanoparticle aggregation, resembling natural snowflakes. However, unlike ice snowflakes, which exhibit hexagonal symmetry, the Au snowflakes display pentagonal symmetry. It is proposed that the formation of these snowflake-like microcrystals is the result of the complexity involved in the crystal growth process and represents an example of the phenomenon of emergence, which has become very significant in several fields of modern science, including physics, biology, chemistry, economics, philosophy, and poetry. The term emergent is used to evoke the collective behavior of a large number of microscopic constituents that is qualitatively different than the behaviors of the individual constituents.

36 MATERIALS SCIENCE↗

Lower energy levels and iodine-based material decomposition images increase pancreatic ductal adenocarcinoma conspicuity on rapid kV-switching dual-energy CT

Purpose: Multidetector computed tomography (MDCT) is used in the diagnosis of pancreatic ductal adenocarcinoma (PDAC), but it may be inadequate in some cases. Tumor detection can be improved using rapid kV-switching dual-energy CT (rsDECT) and iodine maps. Our aim this study is to evaluate tumor conspicuity in PDAC cases using rsDECT and iodine maps. Methods: Ninety cases with PDAC were evaluated rsDECT. Tumor contrast (HU) differences, tumor size, CNR (contrast-noise ratio), and noise were measured at 70 keV, individual CNR-energy level, and 45 keV, respectively. Quantitative differences in contrast gain ∆70-CNR and ∆CNR-45 were compared. On iodine maps, the iodine concentration measured in the tumor and parenchyma was normalized to the aorta as normalized iodine concentration (NIC) and compared. Results: The median optimized viewing energy level was 51 keV. The mean ± SD tumor contrast values were 62 ± 20, 115 ± 48, and 152 ± 48 HU (p < 0.001); the largest axial diameters were 36.6 ± 5.1, 37.9 ± 4.2, and 38.3 ± 3.7 mm (p = 0.015); the CNRs were 1.83 ± 0.72, 3.37 ± 0.93, and 2.36 ± 0.56; and the image noise levels were 23.7 ± 6.8, 39.3 ± 11.6, and 59.5 ± 17.2 (p < 0.001) (p < 0.001) for 70 keV, optimized energy level, and 45 keV, respectively. The mean ± SD contrast gain ∆70-CNR was 63 ± 12; and ∆CNR-45 was 31 ± 26 HU (p < 0.001). NIC{sub tumor} and NIC{sub parenchyma} values were 0.62 ± 0.03 and 1.36 ± 0.05 mg/mL, respectively (p = 0.004). Conclusion: The use of low energy levels on rsDECT and iodine maps improves tumor conspicuity. This situation may be help better detection of pancreatic tumors.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

SuperCam Calibration Targets: Design and Development

Abstract SuperCam is a highly integrated remote-sensing instrumental suite for NASA’s Mars 2020 mission. It consists of a co-aligned combination of Laser-Induced Breakdown Spectroscopy (LIBS), Time-Resolved Raman and Luminescence (TRR/L), Visible and Infrared Spectroscopy (VISIR), together with sound recording (MIC) and high-magnification imaging techniques (RMI). They provide information on the mineralogy, geochemistry and mineral context around the Perseverance Rover. The calibration of this complex suite is a major challenge. Not only does each technique require its own standards or references, their combination also introduces new requirements to obtain optimal scientific output. Elemental composition, molecular vibrational features, fluorescence, morphology and texture provide a full picture of the sample with spectral information that needs to be co-aligned, correlated, and individually calibrated. The resulting hardware includes different kinds of targets, each one covering different needs of the instrument. Standards for imaging calibration, geological samples for mineral identification and chemometric calculations or spectral references to calibrate and evaluate the health of the instrument, are all included in the SuperCam Calibration Target (SCCT). The system also includes a specifically designed assembly in which the samples are mounted. This hardware allows the targets to survive the harsh environmental conditions of the launch, cruise, landing and operation on Mars during the whole mission. Here we summarize the design, development, integration, verification and functional testing of the SCCT. This work includes some key results obtained to verify the scientific outcome of the SuperCam system.

Manrique, J. A. (ORCID:0000000220532819)↗

Strong and ductile FeNiCoAl-based high-entropy alloys for cryogenic to elevated temperature multifunctional applications

The highly tunable properties of multi-principal element alloys, commonly known as high-entropy alloys (HEAs), provide a remarkable potential for the development of superior materials for critical structural applications that involve extreme conditions. However, the optimization of the properties of HEAs has been primarily limited to behavior at either low or high temperatures. We report on a non-equiatomic, heterostructured, high-entropy alloy FeNiCoAlTaB which possesses remarkable combinations of mechanical properties across a wide range of temperatures from 77 K to 1073 K. The current metastable alloy presents good ductility and superior engineering tensile strengths of 2.2 GPa, 1.4 GPa, 800 MPa, and 500 MPa at 77 K, 298 K, 873 K, and 1073 K, respectively. This behavior is achieved by a synergic sequence of individual mechanisms that are activated at different temperatures. The alloy even displays pseudoelasticity at 77 K with an applied load up to 2 GPa. This work provides a methodology for tailoring structural heterogeneity and metastability in the design and fabrication of multifunctional HEAs that will outperform known metals and alloys over a wide range of temperatures.

36 MATERIALS SCIENCE↗

Assessing I 2 S-LWR economic competitiveness using systematic differential capital cost evaluation methodology

One of the major factors impeding nuclear power plant (NPP) construction is their economics. In this study, a systematic differential economics evaluation approach was developed through the use of the Code of Accounts guidelines to assess the costs of nuclear power plants. The methodology, entirely based on publicly available data, may serve as a template to evaluate direct costs for reactors of any size and design at any stage of developments. In particular, this approach was used to assess the costs of the Integral Inherently Safe Light Water Reactor (I 2 S-LWR). The I 2 S-LWR is a design concept of a large (~1000 MWe) light water reactor. One of its key design features promoting inherent safety is implementation of an integral primary circuit configuration, which however necessitates a compact design of the core and primary circuit components. Through the methodology here presented, a representative loop PWR design was taken as a reference and the differential cost was estimated for each individual account based on the design difference, or similarity. Cost scaling techniques were applied to the accounts representing systems that differ from the ones of the reference PWR. Cost estimating techniques were used to evaluate cost of innovative components that are not part of standard PWR designs. By evaluating the cost difference of the I 2 S-LWR from the standard PWR, rather than the absolute cost, the uncertainty in the estimate is reduced. A similar approach was used by ORNL to estimate the cost of a Fluoride-salt High-temperature Reactor (FHR). A traditional four-loop PWR plant with a core thermal power of 3417 MWth (1144 MWe) was selected as the reference. Costs for that plant were prepared in 1978 by the Department of Energy (DOE) Energy Economics Data Base (EEDB), averaging actual cost incurred in the construction of several nuclear power plants (NPP), itemized with a great level of detail according to the Code of Accounts. This best estimate costs are denoted PWR12-BE. For each account, the cost of equipment, site labor and site material is provided. Industry experts at Westinghouse Electric Company performed a “sanity check” of the cost items, adjusting the cost of several items to match the current market and supply chain data. The detailed cost assessment of I 2 S-LWR was performed, systematically analyzing cost for each account, and applying the differential economics approach. First, Relative importance of each account, i.e., its contribution to the total cost was established, to help focus analysis on the most significant contributors. Moreover, the accounts describing components that are different than that of the PWR12-BE were identified. The integral configuration of the reactor has important implications on the cost of the reactor plant equipment (accounts 22x). Turbine generator equipment (Accounts 23x) is not believed to be much different than that of the reference design. I 2 S-LWR structures (Accounts 21x) mainly differ from that of a standard LWR as several buildings (containment building, shield building, annex building, waste processing building, fuel storage building) are integrated into a single building (nuclear island). Yardwork has a higher cost for the I 2 S-LWR, as the NI is partially below grade. On the other hand, due to its compact Nuclear Island footprint, I 2 S-LWR facilitates (and includes in its reference version) the use of seismic isolators, which contribute to reducing the direct cost. The total capital investment cost (TCIC), on the $/kW basis, of I 2 S-LWR is 5.84% lower than that of PWR12-BE, in spite of the lower power output of I 2 S-LWR. However, for the Western US (0.7 g), benefits of the seismic isolation are more pronounced, and the I 2 S-LWR total capital investment cost is 13.02% lower than that of PWR12-BE. If the I 2 S-LWR is compared to a PWR10-BE (traditional loop design, but scaled to the same power level as I 2 S-LWR), the savings are even higher, in the range 11.12%–17.89%. The analysis indicates that I 2 S-LWR has potential to offer an economically attractive design, with TCIC lower than that of a nuclear power plant based on a traditional loop PWR design. In other words, I 2 S-LWR design offers significantly enhanced safety, while at the same time improving economics. The differential economics approach developed in this paper can be used in identifying changes in cost of key components in order to improve the economics of a nuclear reactor design. The method can also help compare the economics of advanced Generation IV reactors and innovative water-cooled SMR (Small Modular Reactors) with respect to standard LWR technologies. In summary, the differential economics approach and can be used as a tool capable of helping stakeholder decisions.

Economic↗

Short communication: Surface charring from prescribed burning has minimal effects on soil bacterial community composition two weeks post-fire in jack pine barrens

Prescribed fire – the intentional use of fire to help achieve a land management goal – is becoming increasingly common as a land management practice. Soil physical, chemical, and biological properties can be affected by prescribed fires, but depend on the fire, soil type, residence time and frequency, and may not be changed substantially in low-severity burns. In this study, we examined soil bacterial community composition immediately post-fire (15 days) in a sandy jack pine barrens soil in Wisconsin, USA. Soil bacterial communities clustered significantly by sample site (p < 0.001) and by soil horizon (p = 0.048), but not by whether or not soil samples were visibly burned. There were also no significant differences in total relative abundance at the phylum level in visibly burned vs. not visibly burned soils, and only two significant differences in abundance or variability of individual taxa. Soil properties remained unchanged post-fire and the fire was visibly patchy, suggesting that the low severity prescribed fire most likely had a minimal soil heating effect. Furthermore, we suggest the minimal bacterial community composition shifts seen in this study were likely mediated more by plants than by direct heat-killing or changes to soil properties.

54 ENVIRONMENTAL SCIENCES↗

Photoionization of C 60 at high energies

Calculations of the photoionization cross section of C60 including all valence and core subshells have been carried out for photon energies up to 1 keV using density functional theory (DFT) and time-dependent DFT (TDDFT) within the framework of a fully molecular model. The high-energy valence subshell cross sections behave rather differently than the results from model potentials where the cross section falls far too rapidly with energy. This unphysical behavior of the model calculations is traced to smearing out of the carbon nuclei in the model potentials which makes it difficult for momentum to be conserved at the higher energies. Comparison with 60 times carbon atomic cross section sheds light on similarities and differences. The high energy behavior of individual valence cross sections reflects the amount of C 2s/2p mixing in the molecular orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Predicting the mechanical response of oligocrystals with deep learning

In this study, we employ data-driven homogenization approaches to predict the particular mechanical evolution of polycrystalline aggregates with tens of individual crystals. In these oligocrystals the differences in stress response due to microstructural variation is pronounced. Shell-like structures produced by metal-based additive manufacturing and the like make the prediction of the behavior of oligocrystals technologically relevant. The predictions of traditional homogenization theories based on grain volumes are not sensitive to variations in local grain neighborhoods. Direct simulation of the local response with crystal plasticity finite element methods is more detailed, but the computations are expensive. To represent the stress-strain response of a polycrystalline sample given its initial grain texture and morphology we have designed a novel neural network that incorporates a convolution component to observe and reduce the information in the crystal texture field and a recursive component to represent the causal nature of the history information. This model exhibits accuracy on par with crystal plasticity simulations at minimal computational cost per prediction.

36 MATERIALS SCIENCE↗

Crystal viscoplasticity model for the creep-fatigue interactions in single-crystal Ni-base superalloy CMSX-8

A crystal viscoplasticity (CVP) model for the creep-fatigue interactions of nickel-base superalloy CMSX-8 is proposed. At the microstructure scale of relevance, the superalloys are a composite material comprised of a γ phase and a γ' strengthening phase with unique deformation mechanisms that are highly dependent on temperature. Considering the differences in the deformation of the individual material phases is paramount to predicting the deformation behavior of superalloys at a wide range of temperatures. In this work, we account for the relevant deformation mechanisms that take place in both material phases by utilizing two additive strain rates to model the deformation on each material phase. The model is capable of representing the creep-fatigue interactions in single-crystal superalloys for realistic 3-dimensional components in an Abaqus User Material Subroutine (UMAT). Using a set of material parameters calibrated to superalloy CMSX-8, the model predicts creep-fatigue, fatigue and thermomechanical fatigue behavior of this single-crystal superalloy. In conclusion, a sensitivity study of the material parameters is done to explore the effect on the deformation due to changes in the material parameters relevant to the microstructure.

36 MATERIALS SCIENCE↗

Assessment of the reason for the vitrification of a wall at a hillfort. The example of Broborg in Sweden

It was discovered around 250 years ago that some of the rock material in the walls of some hillforts had been subjected to such high temperature that it had vitrified. This prompted a debate as to the reason for it that is still going on today: did the vitrification come about as a result of hostile action, by accident, or for the purpose of constructing the fort? The present paper is based on the prerequisite that hillforts are different, and therefore should be evaluated individually. All identifiable factors of interest should be included, and especially those that might disprove any alternative. Thus, incentives, competence and petrographic aspects were evaluated for the hillfort Broborg (dated Migration Period, in Sweden A.D. 400 - 550), and it is concluded that the vitrification came about for the purpose of constructing the fort. This capability was lost when mortar was introduced half a millennium later.

42 ENGINEERING↗

Revealing the mechanism of action of a first-in-class covalent inhibitor of $\mathrm{KRASG12C}$ $\mathrm{(ON)}$ and other functional properties of oncogenic $\text{KRAS}$ by 31 P $\mathrm{NMR}$

Individual oncogenic KRAS mutants confer distinct differences in biochemical properties and signaling for reasons that are not well understood. KRAS activity is closely coupled to protein dynamics and is regulated through two interconverting conformations: state 1 (inactive, effector binding deficient) and state 2 (active, effector binding enabled). Here, we use 31 P NMR to delineate the differences in state 1 and state 2 populations present in WT and common KRAS oncogenic mutants (G12C, G12D, G12V, G13D, and Q61L) bound to its natural substrate GTP or a commonly used nonhydrolyzable analog GppNHp (guanosine-5'-[(β,γ)-imido] triphosphate). Our results show that GppNHp-bound proteins exhibit significant state 1 population, whereas GTP-bound KRAS is primarily (90% or more) in state 2 conformation. This observation suggests that the predominance of state 1 shown here and in other studies is related to GppNHp and is most likely nonexistent in cells. We characterize the impact of this differential conformational equilibrium of oncogenic KRAS on RAF1 kinase effector RAS-binding domain and intrinsic hydrolysis. Through a KRAS G12C drug discovery, we have identified a novel small-molecule inhibitor, BBO-8956, which is effective against both GDP- and GTP-bound KRAS G12C. We show that binding of this inhibitor significantly perturbs state 1–state 2 equilibrium and induces an inactive state 1 conformation in GTP-bound KRAS G12C. In the presence of BBO-8956, RAF1–RAS-binding domain is unable to induce a signaling competent state 2 conformation within the ternary complex, demonstrating the mechanism of action for this novel and active-conformation inhibitor.

31P NMR↗

Reduction of ion backflow using a quadruple GEM detector with various gas mixtures

In gaseous tracking detectors with a large gaseous volume, like Time Projection Chambers (TPC), multiple layers of Gas Electron Multipliers (GEM) can be used to block positive ions from flowing back into the active volume, which is detrimental to the tracking performance. TPCs with multilayer GEM readout are used in the recently upgraded ALICE experiment, and in the upcoming sPHENIX experiment. In both cases, suppression of ion backflow (IBF) is important for achieving the desired detector performance. Here, we report on studies of effective gain, IBF, and energy resolution in quadruple GEM detectors, and on strategies for minimizing IBF by optimizing the operating voltages of the individual GEM layers and the potential differences between different layers. These studies are performed as baseline measurements intended to aid in the optimization of the operating conditions of the GEMs of the sPHENIX TPC.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Commercial aluminum powders, Part I: Particle size characterization and slow heating rate thermal analysis.

We characterized nine commercial aluminum (Al) powders using several methods to measure particle characteristics and thermal analysis, with the goal to understand how these parameters influence energy release. Although it is well-known that lot-to-lot variations in commercial nanoparticles are common, the Al powders were more heterogeneous than anticipated – both with regards to particle size distributions and impurities. Manufacturer specifications – often quoted in the literature without confirmation – were not always accurate for the specific sample lots we investigated. In several cases, different conclusions could be drawn from individual particle size techniques; a combination of multiple techniques provides a clearer picture of the powder properties. Thorough characterization of Al powders is required prior to interpretation of experimental results from a variety of applications. In particular, previous studies have shown contradictory results on the influence of Al on detonation performance, perhaps partially due to insufficient characterization of the Al powders themselves.

36 MATERIALS SCIENCE↗

Modeling of the Passive Permeation of Mercury and Methylmercury Complexes Through a Bacterial Cytoplasmic Membrane

Cellular uptake and export are important steps in the biotransformation of mercury (Hg) by microorganisms. However, the mechanisms of transport across biological membranes remain unclear. Membrane-bound transporters are known to be relevant, but passive permeation may also be involved. Inorganic Hg II and methylmercury ([CH 3 Hg II ] + ) are commonly complexed with thiolate ligands. Here, we have performed extensive molecular dynamics simulations of the passive permeation of Hg II and [CH 3 Hg II ] + complexes with thiolate ligands through a model bacterial cytoplasmic membrane. Here, we find that the differences in free energy between the individual complexes in bulk water and at their most favorable position within the membrane are ~2 kcal mol -1 . We provide a detailed description of the molecular interactions that drive the membrane crossing process. Favorable interactions with carbonyl and tail groups of phospholipids stabilize Hg-containing solutes in the tail–head interface region of the membrane. The calculated permeability coefficients for the neutral compounds CH3S–HgII–SCH3 and CH3HgII–SCH3 are on the order of 10 -5 cm s -1 . Finally, we conclude that small, nonionized Hg-containing species can permeate readily through cytoplasmic membranes.

59 BASIC BIOLOGICAL SCIENCES↗

Effect of Interlayer Spacing on the Activity of Layered Manganese Oxide Bilayer Catalysts for the Oxygen Evolution Reaction

We investigated the dependence of the electrocatalytic activity for the oxygen evolution reaction (OER) on the interlayer distance of five compositionally distinct layered manganese oxide nanostructures. Each individual electrocatalyst was assembled with a different alkali metal intercalated between two nanosheets (NS) of manganese oxide to form a bilayer structure. Manganese oxide NS were synthesized via the exfoliation of a layered material, birnessite. Atomic force microscopy was used to determine the heights of the bilayer catalysts. The interlayer spacing of the supported bilayers positively correlates with the size of the alkali cation: NS/Cs+/NS > NS/Rb+/NS > NS/K+/NS > NS/Na+/NS > NS/Li+/NS. The thermodynamic origins of these bilayer heights were investigated using molecular dynamics simulations. The overpotential (η) for the OER correlates with the interlayer spacing; NS/Cs+/NS has the lowest η (0.45 V), while NS/Li+/NS exhibits the highest η (0.68 V) for OER at a current density of 1 mA/cm2. Kinetic parameters (η and Tafel slope) associated with NS/Cs+/NS for the OER were superior to that of the bulk birnessite phase, highlighting the structural uniqueness of these nanoscale assemblies.

36 MATERIALS SCIENCE↗

Bond-centric modular design of protein assemblies

Directional interactions that generate regular coordination geometries are a powerful means of guiding molecular and colloidal self-assembly, but implementing such high-level interactions with proteins remains challenging due to their complex shapes and intricate interface properties. Here we describe a modular approach to protein nanomaterial design inspired by the rich chemical diversity that can be generated from the small number of atomic valencies. We design protein building blocks using deep learning-based generative tools, incorporating regular coordination geometries and tailorable bonding interactions that enable the assembly of diverse closed and open architectures guided by simple geometric principles. Experimental characterization confirms the successful formation of more than 20 multicomponent polyhedral protein cages, two-dimensional arrays and three-dimensional protein lattices, with a high (10%–50%) success rate and electron microscopy data closely matching the corresponding design models. Due to modularity, individual building blocks can assemble with different partners to generate distinct regular assemblies, resulting in an economy of parts and enabling the construction of reconfigurable networks for designer nanomaterials.

Biomaterials – proteins↗