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At least 199 records · Page 11

Thermal characterization of the build chamber in electron beam melting

Electron beam powder bed fusion, commonly termed electron beam melting (EBM), offers great versatility in multiple-part processes and can produce high quality as-built components due to low residual stresses. The EBM process is complex and requires careful thermal management, including uniform and consistent preheating of the powder bed, in order to ensure quality and consistency of the product. However, most of the simulations in the literature focus on the selective melting stage of the process. As of today, optimal conditions for initial pre-heating temperatures are only available for specific materials. Thus, in order to extend the EBM technology to other desired build materials, a much better understanding of the pre-heating stages is required. In this work, numerical and experimental approaches are combined in order to investigate the effects and sensitivities of heat removal from the build plate during EBM pre-heating stages. For this purpose, a carefully reconstructed numerical model of the build chamber of an ARCAM Q20 + machine is developed. It includes all main parts of the chamber and all relevant heat transfer mechanisms, whereas special attention is paid to radiation heat exchange between various bodies. In order to validate the model, dedicated experiments are performed, in which a system of thermocouples is installed in the build chamber, allowing direct measurement of the local temperatures of the start-plate and heat shields. A good agreement between the simulation and experimental findings is achieved, leading to a better understanding of the thermal processes characteristic to the pre-heating stages. This basic analysis is followed by a representative pre-heating case, where a powder bed is also considered. The energy required to obtain the desired pre-heating temperatures is evaluated, and the role of the powder bed in heat transfer within the chamber is assessed. The pre-heating stage, simulated in the present work, is supposed to create proper conditions for sintering and consequent melting of the powder, which are highly dependent on the local temperatures and heat transfer features. Thus, the findings of the reported work present a step towards a better understanding of the thermal processes that characterize EBM. The reported model can be further used to provide realistic boundary condition inputs for other meso- or macro-scale models as a function of time and geometry. The model can serve also for verification of machine settings, i.e., jump-safe and melt-safe ones which actually provide desired preheat, and for development of settings for new powders.

36 MATERIALS SCIENCE↗

Characterization of Lithium Ion Battery Materials with Valence Electron Energy-Loss Spectroscopy

Abstract Cutting-edge research on materials for lithium ion batteries regularly focuses on nanoscale and atomic-scale phenomena. Electron energy-loss spectroscopy (EELS) is one of the most powerful ways of characterizing composition and aspects of the electronic structure of battery materials, particularly lithium and the transition metal mixed oxides found in the electrodes. However, the characteristic EELS signal from battery materials is challenging to analyze when there is strong overlap of spectral features, poor signal-to-background ratios, or thicker and uneven sample areas. A potential alternative or complementary approach comes from utilizing the valence EELS features (<20 eV loss) of battery materials. For example, the valence EELS features in LiCoO 2 maintain higher jump ratios than the Li–K edge, most notably when spectra are collected with minimal acquisition times or from thick sample regions. EELS maps of these valence features give comparable results to the Li–K edge EELS maps of LiCoO 2 . With some spectral processing, the valence EELS maps more accurately highlight the morphology and distribution of LiCoO 2 than the Li–K edge maps, especially in thicker sample regions. This approach is beneficial for cases where sample thickness or beam sensitivity limit EELS analysis, and could be used to minimize electron dosage and sample damage or contamination.

energy storage (including batteries and capacitors↗

Stochastic level-set variational implicit-solvent approach to solute-solvent interfacial fluctuations

Recent years have seen the initial success of a variational implicit-solvent model (VISM), implemented with a robust level-set method, in capturing efficiently different hydration states and providing quantitatively good estimation of solvation free energies of biomolecules. The level-set minimization of the VISM solvation free-energy functional of all possible solute-solvent interfaces or dielectric boundaries predicts an equilibrium biomolecular conformation that is often close to an initial guess. In this work, we develop a theory in the form of Langevin geometrical flow to incorporate solute-solvent interfacial fluctuations into the VISM. Such fluctuations are crucial to biomolecular conformational changes and binding process. We also develop a stochastic level-set method to numerically implement such a theory. We describe the interfacial fluctuation through the “normal velocity” that is the solute-solvent interfacial force, derive the corresponding stochastic level-set equation in the sense of Stratonovich so that the surface representation is independent of the choice of implicit function, and develop numerical techniques for solving such an equation and processing the numerical data. We apply our computational method to study the dewetting transition in the system of two hydrophobic plates and a hydrophobic cavity of a synthetic host molecule cucurbit[7]uril. Numerical simulations demonstrate that our approach can describe an underlying system jumping out of a local minimum of the free-energy functional and can capture dewetting transitions of hydrophobic systems. In the case of two hydrophobic plates, we find that the wavelength of interfacial fluctuations has a strong influence to the dewetting transition. In addition, we find that the estimated energy barrier of the dewetting transition scales quadratically with the inter-plate distance, agreeing well with existing studies of molecular dynamics simulations. Our work is a first step toward the inclusion of fluctuations into the VISM and understanding the impact of interfacial fluctuations on biomolecular solvation with an implicit-solvent approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Thermo-Hydro-Mechanical Modeling of Brine Migration in a Heated Borehole Test in Bedded Salt

Abstract This research paper focuses on the thermo-hydro-mechanical (THM) modeling of brine migration in a heated borehole test conducted as part of the ongoing Brine Availability Test in Salt (BATS) at the Waste Isolation Pilot Plant (WIPP) in New Mexico. It is a component of the international collaboration project DECOVALEX-2023 (DEvelopment of COupled models and their VALidation against EXperiments), which aims to understand the THM processes governing brine flow in heated rock salt repositories through collaborative analysis by multiple research teams. Using the TOUGH–FLAC simulator, THM simulations were performed and compared with data from the BATS phase 1a. This experiment involved two identical horizontal-borehole arrays, one heated and one serving as a control, both equipped with sensor arrays. Analysis of measurements revealed water flow rate surges during heater power transitions, with the highest jump observed during cooling. Acoustic emission activity exhibited distinct patterns in response to heater power changes, suggesting that damage to rock salt is particularly pronounced during the cooling phase. The THM simulations successfully captured these phenomena, highlighting the significance of thermal effects, brine migration, and mechanical behavior in predicting brine availability in heated and damaged rock salt. Our modeling also revealed the critical interplay between heating and cooling-induced damage and its influence on flow properties, particularly affecting brine inflow estimation. Notably, we found that cooling-induced brine inflow spikes result from increased permeability due to tensile dilatancy. These findings have important implications for the development of robust containment strategies and enhance our understanding of the complex processes involved in repository performance.

58 GEOSCIENCES↗

Plastic dynamics of the Al 0.5 CoCrCuFeNi high entropy alloy at cryogenic temperatures: Jerky flow, stair-like fluctuation, scaling behavior, and non-chaotic state

This study reports on the plastic behavior of the Al 0.5 CoCrCuFeNi high-entropy alloy at cryogenic temperatures. The samples are uniaxially compressed at 4.2 K, 7.5 K, and 9 K. A jerky evolution of stress and stair-like fluctuation of strain are observed during plastic deformation. A scaling relationship is detected between the released elastic energy and strain-jump sizes. Furthermore, the dynamical evolution of serrations is characterized by the largest Lyapunov exponent. The largest Lyapunov exponents of the serrations at the three temperatures are all negative, which implies that the dynamical regime is non-chaotic. This trend reflects an ordered slip process, and this ordered slip process exhibits a more disordered slip process, as the temperature decreases from 9 K to 4.2 K or 7.5 K.

36 MATERIALS SCIENCE↗

A Radar Investigation of Precipitation Properties During Discrepancies Between GOES-16 GLM and LMA Observed Flash Rates in the Skyline Alabama Supercell of 22 April 2017

Conclusions: GLM (Geostationary Lightning Mapper) flash rates were 2 to 5 times lower than LMA (Lightning Mapping Array) in an Alabama supercell that was tracked using a combination of GLM flash initiation density and VIL (Vertically Integrated Liquid); Since most lightning was initiating at 8-9 kilometers (and not at low levels) according to LMA, flash height does not appear to be a primary factor in low GLM flash rates; When (LMA-GLM) flash rate differences were largest, the LMA observed flash areas were relatively small (and vice versa); Flash size may be a primary factor in low GLM flash rates due to detectability and/or flash clustering issues with small flashes within the coarse 8 kilometers by 8 kilometers resolution; High cloud liquid water droplet concentrations were inferred indirectly from riming necessary for large radar MESH (Maximum Expected Size of Hail), VIL and hail/graupel volumes. High cloud water droplet concentrations in supercells may decrease GLM detection efficiency due to optical extinction of near IR (near Infrared) emitted by lightning as it moves through cloud; Despite large flash rate differences, GLM & LMA lightning jumps during robust supercell generally agreed with each other and radar trends in HID (Radar Reflectivity and Hydrometeor Identification), MESH and VIL.However, more LMA jumps (than GLM) in developing supercell and more GLM jumps (than LMA) in weak to decaying supercell. Future work: improve GLM tracking.

GLM↗

Jump-Start U.S. Manufacturing of High-Performance Permanent Magnets

Gas atomized feedstock powders for Nd-Fe-B based magnets are more robust and cost effective than the strip-cast sheet currently used as feedstock for milling by the magnet industry. However, gas atomized powder’s crystallinity and grain boundary phases are less ideal than the strip cast flake. We proposed to optimize the atomization process as well as the powder chemistry to address this issue and to eliminate heavy rare earth elements from these magnet alloys. Our goal is to help GKN-Hoeganaes, a US metal powder company, who used to make Nd-Fe-B magnets, to bring back US manufacturing of these high energy density permanent magnets.

36 MATERIALS SCIENCE↗

Investigating the Effect of Pyridine Vapor Treatment on Perovskite Solar Cells (Abstract for a General Audience)

Solar power is an important and increasingly widespread form of renewable energy. If you’ve ever seen solar panels on someone’s roof, they are probably made with crystalline silicon. However, the possibility of creating cheaper and more efficient solar cells motivates scientists to continue searching for alternative materials. Perovskites are one of the newest and most promising solar cell materials: they have seen incredible efficiency gains in just a few years, jumping from 3.8% in 2009 to over 20% in 2014. Even though there’s been progress in improving perovskite-based device efficiency, there are many fundamental aspects of perovskite formation that are still not fully understood. The overall aim of my research is to study these processes and help fill in some of the knowledge gaps.

14 SOLAR ENERGY↗

Evaporation, ignition and combustion of nondilute clusters of drops

A theory of evaporation, ignition, and burning of moderately dense spherical drop clusters has been developed. The theory takes into account burning of premixed air and fuel internal to the cluster at ignition and subsequent burning of fuel emitted from the cluster by a flame sheet surrounding it. The model considers interdrop interaction, momentum exchange between drops and gas, and turbulent exchange processes between the cluster and its surroundings. Calcualtions are performed for varying initial air to fuel mass ratios, initial cluster radii, ambient gas temperatures, and initial drop temperatures. Results are presented for fuel burn fractions at ignition and at the moment of drop disappearance, as well as jump conditions at ignition.

Bellan, J.↗

Intermetallic Strengthened Alumina-Forming Austenitic Steels for Energy Applications

In order to achieve energy conversion efficiencies of >50 % for steam turbines/boilers in power generation systems, the materials required must be strong, corrosion-resistant at high temperatures (>700°C), and economically viable. Austenitic steels strengthened with Laves phase and L1 2 precipitates, and alloyed with aluminum to improve oxidation resistance, are potential candidate materials for these applications. The creep resistance of these alloys is significantly improved through intermetallic strengthening (Laves-Fe 2 Nb + L1 2 -Ni 3 Al precipitates) without harmful effects on oxidation resistance. Microstructural and microchemical analyses of the recently developed alumina-forming austenitic (AFA) steels (Fe-14Cr-32Ni-3Nb-3Al-2Ti-based) indicated they are strengthened by Ni 3 Al(Ti) L1 2 , NiAl B 2 , Fe 2 Nb Laves phase and MC carbide precipitates. Different thermomechanical treatments (TMTs) were performed on these stainless steels in an attempt to further improve their mechanical properties. The thermo-mechanical processing produced nanocrystalline grains in AFA alloys and dramatically increased their yield strength at room temperature. Unfortunately, the TMTs didn’t increase the yield strengths of AFA alloys at ≥700ºC. At these temperatures, dislocation climb is the dominant mechanism for deformation of TMT alloys according to strain rate jump tests. After the characterization of aged AFA alloys, we found that the largest strengthening effect from L1 2 precipitates can be obtained by aging for less than 24 h. The coarsening behavior of the L1 2 precipitates was not influenced by carbon and boron additions. Failure analysis and post-mortem TEM analysis were performed to study the creep failure mechanisms of these AFA steels after creep tests. Though the Laves and B2-NiAl phase precipitated along the boundaries can improve the creep properties, cracks were still initiated and propagated along the boundaries, which suggests that the boundaries are still the weaker regions for causing fracture during creep, possibly due to the presence of a precipitatefree zone. The precipitate size distribution and kinetics of precipitate growth were quantified.

36 MATERIALS SCIENCE↗

Turbulent Processes that Influence Boundary-Layer Cloud Structure (Final Technical Report)

Many models of the atmosphere simulate vertical profiles of observable fields, such as temperature, moisture, and vertical velocity. To assess the realism of such model output, it is important to evaluate the modeled profiles against observations. However, many extant evaluations consist of comparing time averaged profiles from the model and the observations. Such time averages can smooth out unrealistic features that appear in instantaneous profiles. In this way, the time averages may obscure certain model errors from detection. For instance, many models misrepresent turbulent processes, leading to profiles that are too smoothed out or too noisy. E.g., if a model has coarse vertical resolution and overly strong diffusion, then the model may be unable to produce observed sharp peaks. On the other hand, a model may have artificial approximations that produce spurious jumps in the vertical. Much can be learned by browsing through instantaneous snapshots of model output. But the volume of output produced by a global model is far too great to rely purely on visual inspection. In addition, we need a way to statistically characterize the profiles, so that anomalies can be detected more conveniently.

54 ENVIRONMENTAL SCIENCES↗

An adaptive technique for a redundant-sensor navigation system.

An on-line adaptive technique is developed to provide a self-contained redundant-sensor navigation system with a capability to utilize its full potentiality in reliability and performance. This adaptive system is structured as a multistage stochastic process of detection, identification, and compensation. It is shown that the detection system can be effectively constructed on the basis of a design value, specified by mission requirements, of the unknown parameter in the actual system, and of a degradation mode in the form of a constant bias jump. A suboptimal detection system on the basis of Wald's sequential analysis is developed using the concept of information value and information feedback. The developed system is easily implemented, and demonstrates a performance remarkably close to that of the optimal nonlinear detection system. An invariant transformation is derived to eliminate the effect of nuisance parameters such that the ambiguous identification system can be reduced to a set of disjoint simple hypotheses tests. By application of a technique of decoupled bias estimation in the compensation system the adaptive system can be operated without any complicated reorganization.

Chien, T.-T.↗

Approximate scaling properties of RNA free energy landscapes

RNA free energy landscapes are analysed by means of "time-series" that are obtained from random walks restricted to excursion sets. The power spectra, the scaling of the jump size distribution, and the scaling of the curve length measured with different yard stick lengths are used to describe the structure of these "time series". Although they are stationary by construction, we find that their local behavior is consistent with both AR(1) and self-affine processes. Random walks confined to excursion sets (i.e., with the restriction that the fitness value exceeds a certain threshold at each step) exhibit essentially the same statistics as free random walks. We find that an AR(1) time series is in general approximately self-affine on timescales up to approximately the correlation length. We present an empirical relation between the correlation parameter rho of the AR(1) model and the exponents characterizing self-affinity.

Signal Processing, Computer-Assisted↗

Hybrid framework for the simulation of stochastic chemical kinetics

Stochasticity plays a fundamental role in various biochemical processes, such as cell regulatory networks and enzyme cascades. Isothermal, well-mixed systems can be modelled as Markov processes, typically simulated using the Gillespie Stochastic Simulation Algorithm (SSA) [25]. While easy to implement and exact, the computational cost of using the Gillespie SSA to simulate such systems can become prohibitive as the frequency of reaction events increases. This has motivated numerous coarse-grained schemes, where the “fast” reactions are approximated either using Langevin dynamics or deterministically. While such approaches provide a good approximation when all reactants are abundant, the approximation breaks down when one or more species exist only in small concentrations and the fluctuations arising from the discrete nature of the reactions become significant. This is particularly problematic when using such methods to compute statistics of extinction times for chemical species, as well as simulating non-equilibrium systems such as cell-cycle models in which a single species can cycle between abundance and scarcity. In this paper, a hybrid jump-diffusion model for simulating well-mixed stochastic kinetics is derived. It acts as a bridge between the Gillespie SSA and the chemical Langevin equation. For low reactant reactions the underlying behaviour is purely discrete, while purely diffusive when the concentrations of all species are large, with the two different behaviours coexisting in the intermediate region. A bound on the weak error in the classical large volume scaling limit is obtained, and three different numerical discretisations of the jump-diffusion model are described. The benefits of such a formalism are illustrated using computational examples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Real-time tracking of protein unfolding with time-resolved x-ray solution scattering

The correct folding of proteins is of paramount importance for their function, and protein misfolding is believed to be the primary cause of a wide range of diseases. Protein folding has been investigated with time-averaged methods and time-resolved spectroscopy, but observing the structural dynamics of the unfolding process in real-time is challenging. Here, we demonstrate an approach to directly reveal the structural changes in the unfolding reaction. We use nano- to millisecond time-resolved x-ray solution scattering to probe the unfolding of apomyoglobin. The unfolding reaction was triggered using a temperature jump, which was induced by a nanosecond laser pulse. We demonstrate a new strategy to interpret time-resolved x-ray solution scattering data, which evaluates ensembles of structures obtained from molecular dynamics simulations. We find that apomyoglobin passes three states when unfolding, which we characterize as native, molten globule, and unfolded. The molten globule dominates the population under the conditions investigated herein, whereas native and unfolded structures primarily contribute before the laser jump and 30 μs after it, respectively. The molten globule retains much of the native structure but shows a dynamic pattern of inter-residue contacts. Our study demonstrates a new strategy to directly observe structural changes over the cause of the unfolding reaction, providing time- and spatially resolved atomic details of the folding mechanism of globular proteins.

59 BASIC BIOLOGICAL SCIENCES↗

Vibrational energy exchange in CO-CO collisions at low temperature

The V-V exchange rates for CO in the ground electronic state have been measured at a temperature of 75 K. The rates determined were for the processes CO(nu = n) + CO(nu = 0) yields CO(nu = n - 1) + CO(nu = 1) - increment E, with n lying in the closed interval from 2 to 8. The values obtained are close to published 100 K data, thus indicating an insensitivity to temperature. It appears that multirotational quantum jumps may be important in explaining the measured rates.

Gower, M. C.↗

Layered P2-Na 2/3 Co 1/2 Ti 1/2 O 2 as a high-performance cathode material for sodium-ion batteries

Layered oxides are regarded as promising cathode materials for sodium-ion batteries. We present Na2/3Co1/2Ti1/2O2 as a potential new cathode material for sodium-ion batteries. The crystal features and morphology of the pristine powder were characterized by X-ray diffraction (XRD) and scanning electron microscopy (SEM). The cathode material is evaluated in galvanostatic charge-discharge and galvanostatic intermittent titration tests, as well as ex-situ X-ray diffraction analysis. Synthesized by a high-temperature solid state reaction, Na2/3Co1/2Ti1/2O2 crystallizes in P2-type structure with P6(3)/mmc space group. The material presents reversible electrochemical behavior and delivers a specific discharge capacity of 100 mAh g(-1) when tested in Na half cells between 2.0 and 4.2 V (vs. Na+/Na), with capacity retention of 98% after 50 cycles. Furthermore, the electrochemical cycling of this titanium-containing material evidenced a reduction of the potential jumps recorded in the NaxCoO2 parent phase, revealing a positive impact of Ti substitution for Co. The ex-situ XRD measurements confirmed the reversibility and stability of the material. No structural changes were observed in the XRD patterns, and the P2-type structure was stable during the charge/discharge process between 2.0 and 4.2 V vs. Na+/Na. These outcomes will contribute to the progress of developing low cost electrode materials for sodium-ion batteries. (C) 2017 Elsevier B.V. All rights reserved.

Sabi, Noha↗