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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRS2017

Osteogenic Transcription Regulated by Exaggerated Stretch Loading via Convergent Wnt Signaling

Cell and animal studies conducted onboard the International Space Station and formerly the Shuttle flights have provided data illuminating the deleterious biological response of bone to mechanical unloading. Down regulation of proliferative mechanisms within stem cell populations of the osteogenic niche is a suggested mechanism for loss of bone mass. However the intercellular communicative cues from osteoblasts and osteocytes in managing stem cell proliferation and osteogenic differentiation are largely unknown. In this investigation, MLO-Y4 osteocyte-like and MC3T3-E1 osteoblast-like cells, are co-culture under dynamic tensile conditions and evaluated for phenotypic expression of biochemical signaling proteins influential in driving stem cell differentiation. MLO-Y4 and MC3T3-E1 were co-cultured on polyethersulfone membrane with a 0.45m porosity to permit soluble factor transfer and direct cell-cell gap junction signaling. Cyclic tensile stimulation was applied for 48 h at a frequency of 0.1Hz and strain of 0.1. Total Live cell counts indicate mechanical activation of MC3T3-E1s inhibits proliferation while MLO-Y4s increase in number. However, the percent of live MLO-Y4s within the population is low (46.3 total count, *p0.05, n4) suggesting a potential apoptotic signaling cascade. Immunofluorescence demonstrated that stimulation of co-cultures elicits increased gap junction communication. Previously reported PCR evaluation of osteogenic markers further corroborate that the co-cultured populations communicative networks play a role in translating mechanical signals to molecular messaging. These findings suggest that an osteocyte-osteoblast signaling feedback mechanism may regulate mechanotransduction of an apoptotic cascade within osteocytes and transcription of cytokine signaling proteins responsible for stem cell niche recruitment much more directly than previously believed.

mechanical stimulation↗
NASA NTRS2017

Applications of Fracture Mechanics to Quantitative Accelerated Life Testing of Plastic Encapsulated Microelectronics

Accelerated testing must address the failure mechanisms active within the devices undergoing tests in order to assess lifetimes in a meaningful way. The assumption of constant temperature, thermally activated lifetime, based upon the Arrhenius assumptions, does not always provide the necessary understanding to interpret accelerated tests in microelectronics. Plastic encapsulants, dielectric polymers, and underfill materials are subject to delamination and cracking with thermal cycling. Crack propagation during use environment exposure, drives the potential for failure of microelectronic devices and is therefore a necessary focal point in qualification and life testing. This paper reviews the available research in the application of fracture mechanics to this class of problems in microelectronics including relevant test data. In addition, useful acceleration factor models are derived for polymer crack propagation based on principles of linear elastic fracture mechanics. Further, a simple approach to estimating the minimum temperature cycling ranges, necessary to propagate a crack, is also presented. Finally, a methodology of applying acceleration factors to develop testing plans is shown, with an example in spaceflight for a cubesat in low Earth orbit. Overall, this is a paper that shows a useful and appropriate process for creating physics of failure based life testing for delamination and cracking failures in microelectronic polymers in a temperature cycling environment.

Accelerated testing↗
NASA NTRS1979

Free oscillations in a climate model with ice-sheet dynamics

A study of stable periodic solutions to a simple nonlinear model of the ocean-atmosphere-ice system is presented. The model has two dependent variables: ocean-atmosphere temperature and latitudinal extent of the ice cover. No explicit dependence on latitude is considered in the model. Hence all variables depend only on time and the model consists of a coupled set of nonlinear ordinary differential equations. The globally averaged ocean-atmosphere temperature in the model is governed by the radiation balance. The reflectivity to incoming solar radiation, i.e., the planetary albedo, includes separate contributions from sea ice and from continental ice sheets. The major physical mechanisms active in the model are (1) albedo-temperature feedback, (2) continental ice-sheet dynamics and (3) precipitation-rate variations. The model has three-equilibrium solutions, two of which are linearly unstable, while one is linearly stable. For some choices of parameters, the stability picture changes and sustained, finite-amplitude oscillations obtain around the previously stable equilibrium solution. The physical interpretation of these oscillations points to the possibility of internal mechanisms playing a role in glaciation cycles.

Kallen, E.↗
DOE OSTI2025

A miniature CRISPR–Cas10 enzyme confers immunity by inhibitory signalling

Microbial and viral co-evolution has created immunity mechanisms involving oligonucleotide signalling that share mechanistic features with human antiviral systems1. In these pathways, including cyclic oligonucleotide-based antiphage signalling systems (CBASSs) and type III CRISPR systems in bacteria and cyclic GMP–AMP synthase–stimulator of interferon genes (cGAS–STING) in humans, oligonucleotide synthesis occurs upon detection of virus or foreign genetic material in the cell, triggering the antiviral response2, 3–4. Here, in an unexpected inversion of this process, we show that the CRISPR-related enzyme mCpol synthesizes cyclic oligonucleotides constitutively as part of an active mechanism that represses a toxic effector. Cell-based experiments demonstrated that the absence or loss of mCpol-produced cyclic oligonucleotides triggers cell death, preventing the spread of viruses that attempt immune evasion by depleting host cyclic nucleotides. Structural and mechanistic investigation revealed mCpol to be a di-adenylate cyclase whose product, c-di-AMP, prevents toxic oligomerization of the effector protein 2TMβ. Analysis of cells by fluorescence microscopy showed that lack of mCpol allows 2TMβ-mediated cell death due to inner membrane collapse. These findings unveil a powerful defence strategy against virus-mediated immune suppression, expanding our understanding of the role of oligonucleotides in immunity.

Doherty, Erin E↗
NASA NTRS1994

Proposed law of nature linking impacts, plume volcanism, and Milankovitch cycles to terrestrial vertebrate mass extinctions via greenhouse-embryo death coupling

A greenhouse-physiological coupling killing mechanism active among mammals, birds, and reptiles has been identified. Operating via environmental thermal effects upon the maternal core-skin blood flow critical to the survival and development of embryos, it reduces the flow of blood to the uterine tract. Today, during hot summers, this phenomena kills embryos on a vast, global scale. Because of sensitivity of many mammals to modern heat, a major modern greenhouse could reduce population numbers on a global scale, and potentially trigger population collapses in the more vulnerable parts of the world. In the geological past, the killing mechanism has likely been triggered into action by greenhouse warming via impact events, plume volcanism, and Earth orbital variations (Milankovitch cycles). Earth's biosphere is maintained and molded by the flow of energy from the solar energy source to Earth and on to the space energy sink (SES). This SES energy flow maintains Earth's biosphere and its living components, as open, intermediate, dissipative, nonequilibrium systems whose states are dependent upon the rate of energy flowing through them. Greenhouse gases such as CO2 in the atmosphere influence the SES energy flow rate. Steady-state flow is necessary for global ecological stability (autopoiesis). Natural fluctuations of the C cycle such as rapid releases of CO2 from the mantle, or oceans, disrupt steady-state SES flow. These fluctuations constantly challenge the biosphere; slowdown of SES energy flow drives it toward thermodynamical equilibrium and stagnation. Fluctuations induced by impact event, mantle plume volcanism, and Milankovitch cycles can grow into structure-breaking waves triggering major perturbations of Earth's C cycle and mass extinctions. A major C cycle perturbation involves readjustment of the outer physiochemical spheres of the Earth: the atmosphere, hydrosphere, and lithosphere; and by necessity, the biosphere. A greenhouse, one manifestation of a major C cycle perturbation, is the most dangerous natural phenomenon that life on Earth can experience. Greenhouse conditions existed during the KT mass extinctions of 65 m.y. ago, and the Pleistocene-Holocene (P-H) mammalian extinctions of 10,000-12,000 yr ago. Coupling climatology to reproductive physiology via effects of ambient air temperature upon uterine blood flow to developing embryos accounts for the extinctions via established physiological principles.

Mclean, D. M.↗
DOE OSTI2020

Dynamic re-equilibration controlled multi-step transformations in (Mn, Fe) 2 (P, Si) alloys

In (Mn, Fe) 2 (P, Si) alloys crystallographic first-order phase transformations enable strong coupling of magnetic and entropic properties, potentially leading to high-efficiency energy generation and refrigeration applications. Although hysteresis losses that limit these applications can be reduced through careful control of alloy composition, compositional tuning can also unfavorably influence transformation temperatures and magnetocaloric coupling strength. Hence, exploration of additional processing variables enabling independent control of transformation properties is crucial. In this work, we investigate the role of thermal history as an additional processing variable, exploiting thermally-activated mechanisms to control properties of non-diffusive transformations in (Mn, Fe) 2 (P, Si) alloys. In so doing, we report an unusual transformation-splitting phenomenon following annealing at intermediate times, where a single well-defined magneto-structural transformation evolves towards a multi-step transformation with individual steps occurring at multiple distinct temperatures. Here, on longer annealing at the same temperatures, single-step transformation behavior is recovered. Through additional magnetic and crystallographic characterization, we show that the thermal history-controlled multi-step behavior results from sluggish thermally-activated diffusion. The two-step transformation corresponds to non-equilibrium bimodal composition distributions in the transforming phase, and these develop through a dynamic re-equilibration process as the alloy passes relatively slowly between different thermal equilibria. Together, these results suggest that thermal history primarily controls the transformation properties of (Mn, Fe) 2 (P, Si) alloys indirectly through the composition of one or more transforming phases. Additional investigations are needed to develop thermal history processing for decoupling hysteresis control from other transformation properties.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Dynamic asymmetric strain imprinted into substrates by an oxide thin film

In film-substrate systems, the substrate role is often considered to be limited to providing static mechanical constraints. Dynamic film-substrate interactions when a structural change in the film modifies the substrate are generally disregarded. Here, using combined x-ray and electron microscopies, we observed that an electrically induced filament in a vanadium dioxide film created strong asymmetric strain in an underlying sapphire substrate. This asymmetric substrate strain fed back into the film and defined the filament expansion direction, revealing the importance of film-substrate dynamic interactions in determining film functionality. Furthermore, the strain imprint propagated at least tens of micrometers deep into the substrate, exceeding the film thickness by more than 200-fold, potentially enabling substrate functionalization as an active mechanical coupling media in three-dimensional integrated microelectronic architectures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

MgADP Promotes Myosin Head Movement toward Actin at Low [Ca 2+ ] to Increase Force Production and Ca 2+ -Sensitivity of Contraction in Permeabilized Porcine Myocardial Strips

Myosin cross-bridges dissociate from actin following Mg 2+ -adenosine triphosphate (MgATP) binding. Myosin hydrolyses MgATP into inorganic phosphate (P i ) and Mg 2+ -adenosine diphosphate (ADP), and release of these hydrolysis products drives chemo-mechanical energy transitions within the cross-bridge cycle to power muscle contraction. Some forms of heart disease are associated with metabolic or enzymatic dysregulation of the MgATP-MgADP nucleotide pool, resulting in elevated cytosolic [MgADP] and impaired muscle relaxation. We investigated the mechanical and structural effects of increasing [MgADP] in permeabilized myocardial strips from porcine left ventricle samples. Sarcomere length was set to 2.0 µm at 28 °C, and all solutions contained 3% dextran T-500 to compress myofilament lattice spacing to near-physiological values. Under relaxing low [Ca 2+ ] conditions (pCa 8.0, where pCa = -log 10 [Ca 2+ ]), tension increased as [MgADP] increased from 0-5 mM. Complementary small-angle X-ray diffraction measurements show that the equatorial intensity ratio, I 1,1 /I 1,0 , also increased as [MgADP] increased from 0 to 5 mM, indicating myosin head movement away from the thick-filament backbone towards the thin-filament. Ca 2+ -activated force-pCa measurements show that Ca 2+ -sensitivity of contraction increased with 5 mM MgADP, compared to 0 mM MgADP. These data show that MgADP augments tension at low [Ca 2+ ] and Ca 2+ -sensitivity of contraction, suggesting that MgADP destabilizes the quasi-helically ordered myosin OFF state, thereby shifting the cross-bridge population towards the disordered myosin ON state. Together, these results indicate that MgADP enhances the probability of cross-bridge binding to actin due to enhancement of both thick and thin filament-based activation mechanisms.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Effect of alloying with Sc, Nb and Zr on reduction-diffusion synthesis of magnetically hard Sm(Fe,Co,Ti) 12 -based monocrystalline powders

Powders of Sm(Fe,Co) 11.2 Ti 0.8 alloys modified with Sc, Nb and Zr, as well as with additional Ti were prepared by reducing mechanically activated raw oxides with Ca metal in the furnace preheated to 990–1250 °C. Expansion of the crystal lattice upon introduction of Nb or additional Ti implies that atoms of these elements replace the smaller Fe atoms in the tetragonal ThMn 12 -type structure. On the other hand, contraction of the lattice upon introduction of Sc or Zr was smaller than what was expected for replacement of the Sm atoms, which suggests that the Sc and Zr atoms replace both the Sm and Fe atoms. Washing away the reduction byproducts expands the crystal lattice of the 1:12 particles and increases their coercivity. The lattice expansion associated with the washing is believed to be caused by interstitial H atoms; more research, however, is needed to establish the mechanism(s) of the washing effect on the coercivity. The earlier reported development of a high coercivity in zirconium-modified monocrystalline particles achieved by increasing the reduction annealing temperature to ≈1200 °C was similarly characteristic of the particles modified with Sc (the coercivity reaches 11.5 kOe) and Nb (8.1 kOe), but not for the particles prepared with additional Ti where the maximum coercivity of 8.3 kOe develops for a lower annealing temperature. Furthermore, it is concluded that Sc, Nb and Zr modify the high-temperature phase equilibria of the Sm(Fe,Co) 11.2 Ti 0.8 alloys allowing for an effective high-temperature processing, whereas the alloy coercivity increases with the synthesis temperature through a different, still unknown mechanism which may involve suppression of the defects specific to the 1:12 crystals.

36 MATERIALS SCIENCE↗
NASA NTRS2005

Support of NASA ADR/ Cross-Enterprise NRA Advanced Adiabatic Demagnetization Refrigerators for Continuous Cooling from 10K to 50mK, Development of a Heat Switch

Mechanical heat switches are used in conjunction with sorption refrigerators, adiabatic demagnetization refrigerators and for other cryogenic tasks including the pre-cooling cryogenic systems. They use a mechanical actuator which closes Au plated Cu jaws on an Au plated Cu bar. The thermal conductance in the closed position is essentially independent of the area of the jaws and proportional to the force applied. It varies linearly with T. It is approximately 10mW/K for 200 N at 1.5K. In some applications, the heat switch can be driven from outside the cryostat by a rotating rod and a screw. Such heat switches are available commercially from several sources. In other applications, including systems for space, it is desirable to drive the switch using a cold linear motor, or solenoid. Superconducting windings are used at temperatures s 4.2K to minimize power dissipation, but are not appropriate for pre-cooling a system at higher temperatures. This project was intended to improve the design of solenoid activated mechanical heat switches and to provide such switches as required to support the development of Advanced Adiabatic Demagnetization Refrigerators for Continuous Cooling from 10 K to 50 mK at GSFC. By the time funding began in 5/1/01, the immediate need for mechanical heat switches at GSFC had subsided but, at the same time, the opportunity had arisen to improve the design of mechanical heat switching by incorporating a "latching solenoid". In this device, the solenoid current is required only for changing the state of the switch and not during the whole time that the switch is closed.

Richards, Paul L.↗
DOE OSTI2022

Sensitivity Study of Multiscale and Phenomenological Elasto-Viscoplastic Grade 91 Material Models for Component-Scale Response

Many advanced nuclear reactor concepts currently being developed are targeting higher operating temperatures relative to the current fleet of light water nuclear reactors, for efficiency gains and other operational considerations. The design of high temperature structural components with reliable long-term operational performance will depend on material models that accurately capture the inelastic deformation mechanisms active in these environments. In this work, we perform a detailed parameter sensitivity analysis of two unified elasto-viscoplastic Grade 91 material models capable of capturing long term high temperature creep deformation. The first model is a phenomelogical material model from the Nuclear Engineering Material Library (NEML) developed at Argonne National Lab. The NEML model parameters and their uncertainty were fit to a range of Grade 91 experimental data using Bayesian Markov Chain Monte Carlo analysis. The second model is a LAROMance data-driven surrogate material model developed at Los Alamos National Lab. The LAROMance model is fit to a large database of responses produced by a mechanistic crystal plasticity based polycrystal model. Parameters for the LAROMance surrogate material model reflect the pedigree of the Grade 91 microstructure. Both material models have been integrated into the Grizzly code, based on the open-source MOOSE multiphysics simulation framework, to simulate both the progression of aging mechanisms and the effects of that aging on nuclear power plant structures. Grizzly is used analyze a three-dimensional Grade 91 piping system to compare the long-term inelastic response predicted by these two fundamentally different models and assess the sensitivity of the material model input parameters on this quantity of interest.

42 ENGINEERING↗
DOE OSTI2024

Effects of size, geometry, and testing temperature on additively manufactured Ti-6Al-4V titanium alloy

This article presents a comprehensive study concerning size and geometry effect on the ambient and high-temperature mechanical behavior of additively manufactured laser powder bed fusion Ti-6Al-4V alloy. Key mechanical property metrics are presented, including strain hardening rate, yield strength, and Young’s modulus as a function of thickness and testing temperature (ambient, 250 °C, and 450 °C). Here, the effect of specimen size on manufacturing-induced microstructural feature formation is demonstrated and discussed. A detailed analysis regarding Young’s modulus, yield strength, and strain hardening rate variation at elevated temperatures is also presented. Size effect and temperature-sensitive deformation mechanisms are linked to the underlying microstructural deformation mechanisms activated at respective temperatures. Counter-intuitively, this study determined that irrespective of the geometry, strain hardening rates increased as temperature increased. An in-depth microstructural examination is presented to explain the stated observation. The texture of Interrupted tensile test samples examined for ambient, 250 °C, and 450 °C post-yield was observed to be unchanged, indicating the strain hardening behavior was not texture dependent. Schmid factor analysis, coupled with experimental findings from previous work, was implemented to generate a hypothesis. This hypothesis suggests that the drop in critical resolved shear stress for basal and pyramidal slip systems, as temperature increases, paired with the high dislocation density of laser powder bed fusion Ti-6Al-4V, leads to dislocation entanglement and results in increased strain hardening at elevated temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Influence of Metal-Alkyls on Early-Stage Ethylene Polymerization over a Cr/SiO 2 Phillips Catalyst: A Bulk Characterization and X-ray Chemical Imaging Study

The Cr/SiO 2 Phillips catalyst has taken a central role in ethylene polymerization since its invention in 1953. The uniqueness of this catalyst is related to its ability to produce broad molecular weight distribution (MWD) PE materials as well as that no co-catalysts are required to attain activity. Nonetheless, co-catalysts in the form of metal-alkyls can be added for scavenging poisons, enhancing catalyst activity, reducing the induction period, and tailoring polymer characteristics. The activation mechanism and related polymerization mechanism remain elusive, despite extensive industrial and academic research. Here, we show that by varying the type and amount of metal-alkyl co-catalyst, we can tailor polymer properties around a single Cr/SiO 2 Phillips catalyst formulation. Furthermore, we show that these different polymer properties exist in the early stages of polymerization. We have used conventional polymer characterization techniques, such as size exclusion chromatography (SEC) and 13 C NMR, for studying the metal-alkyl co-catalyst effect on short-chain branching (SCB), long-chain branching (LCB) and molecular weight distribution (MWD) at the bulk scale. In addition, scanning transmission X-ray microscopy (STXM) was used as a synchrotron technique to study the PE formation in the early stages: allowing us to investigate the produced type of early-stage PE within one particle cross-section with high energy resolution and nanometer scale spatial resolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Synthesis, in vitro assays, molecular docking, theoretical ADMET prediction, and evaluation of 4-methoxy-phenylthiazole-2-amine derivatives as acetylcholinesterase inhibitors

Based on the cholinergic hypothesis of the reported compound, N-(4-(4-methoxy-phenyl)thiazol-2-yl)-3-(pyrrolidin-1-yl)propionamide, which had a good inhibitory activity to acetylcholinesterase (AChE), the new 4-methoxy-phenylthiazole-2-amine derivatives as AChE inhibitors (AChEIs) have been designed and synthesized in this study. Their chemical structures were confirmed by proton nuclear magnetic resonance, carbon-13 nuclear magnetic resonance, mass spectrometry, and infrared. Furthermore, their inhibitory activities against AChE in vitro were also tested by Ellman spectrophotometry, and the inhibitory activity test results showed that most of the compounds of 4-methoxy-phenylthiazole-2-amine derivatives had a certain AChE inhibitory activity in vitro, and the IC{sub 50} (half-maximal inhibitory concentration) value of compound 5g was 5.84 μmol/L, which was higher than that of the reference compound, rivastigmine. Moreover, it had almost no inhibitory effect on butyrylcholinesterase. In addition, compound 5g was subjected to enzyme inhibition kinetics experiments, and the result of Lineweaver–Burk’s V{sup −1}–[S]{sup −1} double-reciprocal plot showed that the acting type of compound 5g was mixed inhibition type. Furthermore, the AChE inhibitory activity mechanism of compound 5g was explored by the conformational analysis and molecular docking, which was based on the principle of the four-point pharmacophore model necessary for AChE inhibition. Finally, in silico molecular property and ADMET (absorption, distribution, metabolism, excretion, and toxicity) of the synthesized compounds were predicted by using Molinspiration and PreADMET online servers, respectively. It can be concluded that the lead AChEI compound 5g presented satisfactory drug-like characteristics and ADME properties.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Real-time evolution of texture and temperature during friction stir processing of a magnesium alloy: An operando neutron diffraction study

The real-time development of texture and the evolution of temperature during friction stir processing (FSP) of a Mg alloy were investigated using an operando neutron diffraction measurement. A novel approach was applied in this study where the real-time, quasi-steady state measurements performed as a function of position during FSP are converted to a Lagrangian dataset that reveals the transient behavior as a function of time. The in-situ FSP was carried out under two different thermo-mechanical processing conditions represented by the Zener-Hollomon parameter, Z. Further, the results show that: (i) a shear texture develops from the initial strong basal texture with the peak temperature reaching about 774 K during a low-Z processing and (ii) a strong off-normal texture develops with a peak temperature of 616 K during a high-Z processing. Moreover, time-temperature-texture diagrams were established to reveal the real-time development of the texture during the processing for both the low Z and high Z processing conditions. The changes in texture will be discussed in terms of plastic deformation mechanisms active during various stages of the FSP under the two different processing conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Evaluating and modeling rate sensitivity in advanced reactor structural materials: 316H, Gr. 91, and A617

Advanced reactor systems operate at high temperatures to achieve better thermal efficiency. During transients from lower temperatures to high operating temperatures structural metals transition from rate insensitive behavior to rate dependent behavior. In the rate dependent regime creep and plastic deformation are not separable hence requiring a unified treatment with a viscoplastic model. Several bounding design methods in the ASME Boiler and Pressure Vessel Code, Section III, Division 5, Subsection HB, Subpart B assume a decoupled treatment of creep and plasticity so establishing the boundary of the rate insensitive regimes for advanced reactor structural materials is necessary to set limits for the use of these bounding design methods. In the rate sensitive regime new bounding methods or fully inelastic analysis are required for the design of Division 5 Class A components. During temperature transients these components may operate in both the rate insensitive and rate sensitive regions, requiring computational models that can represent both types of behavior. This work establishes criteria for material rate sensitivity and develops a new composite method for modeling constitutive response in both the rate sensitive and rate insensitive regimes for three Division 5, Class A materials: 316H austenitic stainless steel, Grade 91 ferritic-martensitic steel, and Alloy 617, a nickel-based alloy. Both the criteria and new modeling strategy apply the concept of a normalized activation energy for thermally activated mechanisms developed by Kocks, Mecking, and co-workers. Specifically, this work quantifies the average rate sensitivity of the three materials from an experimental database collected from the literature. Additionally, this work develops rate sensitivity criteria and a complete model for each material that can transition between both deformation regimes and provides several example simulations demonstrating the accuracy of the models and the numerical performance of the composite modeling method.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Mechanocatalytic Ammonia Synthesis over TiN in Transient Microenvironments

Environmentally friendly and energy-efficient ways to produce ammonia are essential to meet global food demands. In this study, a new approach for ammonia production at nominally ambient conditions is introduced. As proof of concept, ammonia is synthesized mechanocatalytically by ball milling titanium in a continuous gas flow. The ammonia synthesis reaction is proposed to follow a transient Mars–van Krevelen mechanism under mechanically activated conditions, where molecular nitrogen incorporation into the titanium lattice and titanium nitride hydrogenation occur in thermodynamically distinct environments. X-ray powder diffraction and X-ray absorption spectroscopy confirm the formation of titanium nitride from titanium and N2. The reactivity of nitrided titanium supports that lattice nitrogen plays a role in ammonia formation. The in situ formed titanium nitride is catalytically active, and the nitride regeneration reaction is determined to be the rate-limiting step. A preliminary technoeconomic analysis shows that this approach could be feasible for distributed ammonia production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Evidence for Secondary Ice Production in Southern Ocean Maritime Boundary Layer Clouds

Abstract Maritime boundary‐layer clouds over the Southern Ocean (SO) have a large shortwave radiative effect. Yet, climate models have difficulties in representing these clouds and, especially, their phase in this observationally sparse region. This study aims to increase the knowledge of SO cloud phase by presenting in‐situ cloud microphysical observations from the Southern Ocean Clouds, Radiation, Aerosol, Transport Experimental Study (SOCRATES). We investigate the occurrence of ice in summertime marine stratocumulus and cumulus clouds in the temperature range between 6 and −25°C. Our observations show that in ice‐containing clouds, maximum ice number concentrations of up to several hundreds per liter were found. The observed ice crystal concentrations were on average one to two orders of magnitude higher than the simultaneously measured ice nucleating particle (INP) concentrations in the temperature range below −10°C and up to five orders of magnitude higher than estimated INP concentrations in the temperature range above −10°C. These results highlight the importance of secondary ice production (SIP) in SO summertime marine boundary‐layer clouds. Evidence for rime splintering was found in the Hallett‐Mossop (HM) temperature range but the exact SIP mechanism active at lower temperatures remains unclear. Finally, instrument simulators were used to assess simulated co‐located cloud ice concentrations and the role of modeled HM rime‐splintering. We found that CAM6 is deficient in simulating number concentrations across the HM temperature range with little sensitivity to the model HM process, which is inconsistent with the aforementioned observational evidence of highly active SIP processes in SO low‐level clouds.

54 ENVIRONMENTAL SCIENCES↗