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Modeling and experimental validation of a W f /W-fabrication by chemical vapor deposition and infiltration

Tungsten (W) has a unique combination of excellent thermal properties, low sputter yield, low hydrogen retention, and acceptable activation. Therefore, W is presently the main candidate for the first wall material in future fusion devices. However, its intrinsic brittleness and its further embrittlement during operation bears the risk of a sudden and catastrophic component failure. As a countermeasure, tungsten fiber-reinforced tungsten (W f /W) with extrinsic toughening is being developed. A possible synthesis route is chemical vapor deposition (CVD) using heated W fabrics as substrate. The challenge is that the growing CVD-W can isolate domains from precursor access leading to strength-reducing pores. To deepen the process understanding and to optimize the CVD parameters, models were developed with COMSOL Multiphysics and validated experimentally. W deposition rate equations as function of the temperature and the partial pressures of the precursors H 2 and WF 6 were experimentally validated in previous work. In the present article, these equations are applied to obtain partial pressures within the CVD reactor. The results are taken as input for transient simulations in the microscale, in which W coatings, growing onto multiple adjacent W fibers, were simulated via mesh deformation and remeshing. The surface-to-surface contact of the W coatings and the corresponding potential pore formation were simulated by implementing sophisticated deposition rate stop conditions. Within the measuring uncertainties of ≃ ±1%, the models are validated successfully by experimental comparison regarding the deposition rate, pore structure, and relative densities ranging from 0.6 to 0.9.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Beryllium-10 Abundance in an Unusual Hibonite-Perovskite Refractory Inclusion from Allende: Implications for the Origin of Be-10

Beryllium-10 (decays to B-10, t1/2 = t(sub 1/2) = 1.3 Myr) 1.3 Myr) is a radionuclide that exclusively requires a is a radionuclide that exclusively requires a spallation origin. Therefore, one could obtain important insights into the irradiation environment in the solar nebula by understanding the distribution and abundance of this radionuclide in meteoritic inclusions. Most previous data are derived from B isotopic analysis of coarse-grained CV3 Ca-Al-rich Inclusions (CAIs) that have AL-26.Al-27 Al close to the canonical level of 5 x 10 (exp -5) and inferred Be-10/Be-9 ratios between 4 x 10(exp -4) and 1 x 10 (exp -2=3) [1-5]. Al-26-depleted FUN (Fractionaed and Unknown Nuclear anomalies) CAIs are less studied due to their rarity. FUN CAIs are thought to have formed prior to homogenization of Al-26/Al-27 Al and stable isotope anomalies (e.g., Ti-50) in the solar nebula, and thus represent one of the oldest Solar System solids [6]. So far, only three FUN CAIs (Axtell 2771, KT-1 and HAL) from CV3 chondrites have been measured for Be-10. They are characterized by variable Be-10/Be-9 ratios between (2.7−4.4) × 10(exp -4) [4,7]. Another group of rare, Al-26-free and and isotopically more anomalous inclusions, namely platy hibonite crystals (PLACs) from CM2 chondrites, have well-defined Be-10/Be-9 = (5.3 +/- 1.0) x 10 (exp -4) [9]. Al-26-free CAIs appear to have lower Be-1-/Be-9 than Al-26-bearing CAIs, although large analytical errors associated with some data would allow for an apparent overlap. It has been argued that the observed Be-10 variation resulted from the in-situ production of this radionuclide in CAIs (or their precursors) by irradiation, and the ratio difference simply reflects the fluctuation in projectile fluences [e.g., 9]. Another observation in support of this explanation comes from these CAIs' initial B-10/B-11 ratios, most of which are higher than the chondritic value 0.2478 [10]. This has been interpreted as a result of mixing between spallogenic B (B-10/B-11 = 0.4, co-produced with Be-10 in the irradiated solids) and a chondritic component [5,8]. Alternatively, given that all the inferred ratios, most of which are higher than chondritic value 0.2478 [10]. This has been interpreted as a result of mixing between spallogenic B (B-10/B-11 = 0.4, co-produced with Be-10 in the irradiated solics) and a chondritic component [5,8], Alternatively, given that all the inferred ratios in CAIs never fall below 3x10(exp -4), it has been proposed that the Solar System formed with baseline Be-10/Be-9 at this level, which originated from cosmic ray irradiation of the parental molecular cloud, and any value higher than this is a result of additional in-situ spallation [4,11]. Although not explicitly stated in this model, one would expect that inclusions that incorporated the background Be-10 abundance should form with the chondritic B isotopic ratio. However, the three FUN CAIs all have supra-chondritic B-10/B-11 indicative of the presence of a spallogenic component. To test whether some Be-10 did come into the solar nebula by inheritance,a better understanding of Be-10/Be-9 and initial B-10/B-11 in Al-26-free isotopically anomalous samples is needed. Here we present the result of Be10−B-10 system in an unsual hibonite-perovskite inclusion SHAL (son of HAL) from Allende.

Liu, M-C.↗

Application of NEAMS Codes to Capture MSR Phenomena

This report documents work completed in FY21 under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program’s Molten Salt Reactor (MSR) Application Drivers activity at Argonne. The common focus was on identifying the modeling and simulation functional requirements for designing, licensing, and operating MSRs and applying those capabilities already developed in NEAMS tools to example problems of interest. The four main parts of this report each focuses on a specific area of simulation physics as it relates to MSR phenomena: fuel evolution, chemistry, computational fluid dynamics (CFD), and systems analysis. In terms of fuel evolution, which includes depletion, decay, on-line separations, and transmutation, the current state of computational capabilities for modeling this behavior in liquid-fueled molten salt reactor is discussed. Some of the functional requirements to accomplish the various applications of MSR fuel depletion modeling are highlighted, followed by a summary of recent approaches and code development activities. The chemistry functional requirements were discussed in the context of several applications of high importance for MSRs, such as corrosion, salt chemistry, and species transport. Each of these types of chemistry modeling have considerable impact on various aspects of reactor applications, including informing on reactor designs, improving operational efficiencies, analyzing safety and reactivity concerns, and estimating the mechanistic source term of the reactor. A brief overview is also provided on code development activities ongoing under NEAMS relevant to chemistry modeling of MSRs. In terms of CFD applications, the state-of-the-art spectral element code, Nek5000 was used to model the fluid dynamics within a full core of the Molten Salt Fast Reactor (MSFR) concept designed as part of the Euratom EVOL project. This concept was selected as the challenge problem because of its similar features to several U.S. industry concepts. The goal was to model some of the fast MSR design challenges, including potential large internal re-circulations, the need of accurate tracking of delayed neutron precursors (DNP), and the lack of relevant thermal-hydraulics models/correlations, etc. Therefore, a series of CFD models were created for the MSFR core cavity using a k – τ model two-equation model for the turbulence. These first full core results demonstrated that any potential recirculation zones could be properly identified with the current NEAMS CFD capabilities. The development of these models will also set the stage for future testing of Nek5000’s functionalities to model other MSR thermal-fluid phenomena. Lastly, the validation of SAM against experimental data from the Molten Salt Reactor Experiment, which started in FY19, continues with the inclusion of modeling the reactivity insertion tests. This involved using SAM and its point kinetics model for flowing fuel salt to recreate the time dependent power changes and response after positive reactivity insertions at the 1, 5, and 8 MWt power levels. Through these exercises, several code modifications were suggested to the SAM development team and accommodated to enable closer agreement with solid technical and physical justifications. These include adding a moderator reactivity feedback coefficient as an available input and modifying the solution approach for the point kinetics model. Additional SAM development suggestions for flowing fuel MSRs include adding the capability to allow the moderator power change proportionally with the reactor power and enabling specification of the power and DNP distributions separately.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Characterization of the state of nanoparticle aggregation in non-equilibrium plasma synthesis systems

Non-equilibrium plasmas offer a unique environment for nanoparticle synthesis. Particles are homogeneously nucleated and grow at near room temperature as a result of non-thermal decomposition of vapor precursors by electrons and other plasma-excited species. Despite their widespread use, several features regarding particle growth in these systems remain poorly understood. In particular, particle aggregation (the formation of non-spherical entities composed of primary particles) is assumed to be negligible because of unipolar particle charging and subsequent Coulombic repulsion, which would hinder collisional growth. Here, we apply ion mobility-mass spectrometry (IM-MS) to a non-thermal, atmospheric pressure DC microplasma to study the state of aggregation of as-synthesized nanoparticles. Under all examined synthesis conditions, we find the presence of highly branched, chain-like aggregates at the reactor outlet, with a primary particle radius below 10 nm that is relatively insensitive to synthesis conditions. The aggregates are polydisperse, with mean masses and mobility diameters increasing with both increasing precursor concentration and increasing flow residence time within the system. TEM structural characterization shows that the aggregates can be described by a quasifractal model, with a fractal dimensions in the 1.6–2.0 range. The mass-mobility relationship inferred from IM-MS and TEM agrees well with Langevin dynamics simulations where coulomb interactions are not considered. We suggest that particle aggregation occurs either in the plasma volume due to the scavenging of smaller neutral or positively charged particles by growing aggregates or outside the reactor where the plasma density is lower and electrons are not available to maintain high levels of unipolar charge. Furthermore, the methods applied here additionally demonstrate the potential of IM-MS and TEM structural characterization in analyzing gas-phase nanoparticle production processes.

42 ENGINEERING↗

RESOLVE's Field Demonstration on Mauna Kea, Hawaii 2010

In cooperation with the Canadian Space Agency, and the Northern Centre for Advanced Technology, Inc., NASA has undertaken the In-Situ Resource Utilization (ISRU) project called RESOLVE (Regolith and Environment Science & Oxygen and Lunar Volatile Extraction). This project is an Earth-based lunar precursor demonstration of a system that could be sent to explore permanently shadowed polar lunar craters, where it would drill into regolith, quantify the volatiles that are present, and extract oxygen by hydrogen reduction of iron oxides. The resulting water could be electrolyzed into oxygen to support exploration and hydrogen, which would be recycled through the process. The RESOLVE chemical processing system was mounted on a Canadian Space Agency mobility chasis and successfully demonstrated on Hawaii's Mauna Kea volcano in February 2010. The RESOLVE unit is the initial prototype of a robotic prospecting mission to the Moon. RESOLVE is designed to go to the poles of the Moon to "ground truth" the form and concentration of the hydrogen/water/hydroxyl that has been seen from orbit (M3, Lunar Prospector and LRO) and to test technologies to extract oxygen from the lunar regolith. RESOLVE has the ability to capture a one-meter core sample of lunar regolith and heat it to determine the volatiles that may be released and then demonstrate the production of oxygen from minerals found in the regolith. The RESOLVE project, which is led by KSC, is a multi-center and multi-organizational effort that includes representatives from KSC, JSC, GRC, the Canadian Space Agency, and the Northern Center for Advanced Technology (NORCAT). This paper details the results obtained from four days of lunar analog testing that included gas chromatograph analysis for volatile components, remote control of chemistry and drilling operations via satalite communications, and real-time water quantification using a novel capacitance measurement technique.

Captain, Janine↗

A Flexible Lunar Architecture for Exploration (FLARE) Supporting NASA’s Artemis Program

The Flexible Lunar Architecture for Exploration (FLARE) is a concept to deliver four crew to the lunar surface for a minimum of seven days and then return them safely to Earth. FLARE can be implemented whenever the component vehicles are operational. FLARE was developed as an alternative to NASA’s Human Landing System (HLS) reference architecture from the Design Analysis Cycle (DAC) #2 created in 2019. The DAC2 guidelines required utilization of the Gateway vehicle in a Near- Rectilinear Halo Orbit (NRHO). Instead, FLARE chooses a Low Lunar Frozen Polar Orbit (LLFPO) for lunar rendezvous of components, and an optional Gateway vehicle. The LLFPO provides a stable orbit that overflies the south pole every 2 h, ensuring easy access to the lunar surface for surface aborts with a much lower propellant requirement than NRHO. The minimum FLARE concept uses one Space Launch System (SLS) launch, one Orion, one European Service Module (ESM), and one human lander (launched on commercial vehicle(s)). FLARE adds the SpaceTug, based upon the mature and successful ULA “Common” Centaur Upper Stage vehicle, with modifications to create an Earth-Moon transfer vehicle. In the FLARE baseline mission, the SpaceTug provides propulsion needed to return the Orion + ESM from LLFPO to Earth. The SpaceTug also provides propulsion to deliver the separate human lander components – the Descent Element (DE) and the Ascent Element (AE) - from Low Earth Orbit (LEO) to LLFPO. The SLS Block 1 then launches the Orion + ESM and completes a rendezvous with the mated DE + AE components in LLFPO. FLARE offers optional phases beyond the baseline mission. The SpaceTug can deliver components of the planned Gateway, including the Power and Propulsion Element (PPE) and the Habitable and Logistics Outpost (HALO), to LLFPO. FLARE provides an option to deliver precursor equipment to the lunar surface to enhance and extend the human mission. With these components, including an inflatable habitation module and airlock, individual crew mobility vehicle(s), an In-Situ Resource Utilization (ISRU) demonstration, and science and technology experiments, the crew can explore and conduct science on the lunar surface for up to 14 days.

Moon 2024↗

A renewed search for short-lived 126 Sn in the early Solar System: Hydride generation MC-ICPMS for high sensitivity Te isotopic analysis

Although there is limited direct evidence for supernova input into the nascent Solar System many models suggest it formed by the gravitational collapse of a molecular cloud that was triggered by a nearby supernova. Existing lines of evidence mostly in the form of short lived radionuclidespresent in the early Solar System are potentially consistent with this hypothesis but still allow for alternative explanations. Since the natural production of Sn-126 is thought to occur only in supernovae and this isotope has a short half-life (Sn-126 -> Te-126 t(1/2) = 235 ky) the discovery of extant Sn-126 would provide unequivocal proof of supernova input to the early Solar System. Previous attempts to quantify the initial abundance of Sn-126 by examining Sn-Te systematics in early solids have been hampered by difficulties in precisely measuring Te isotope ratios in these materials. Thus here we describe a novel technique that uses hydride generation to dramatically increase the ionization efficiency of Te-an approximately 30-fold increase over previous work. This introduction system when coupled to a MC-ICPMS enables highprecision Te isotopic analyses on samples with < 10 ng of Te. We used this technique to analyze Te from a unique set of calcium-aluminum-rich inclusions (CAIs) that exhibit an exceptionally large range in Sn/Te ratios facilitating the search for the short-lived isotope Sn-126. This sample set shows no evidence of live Sn-126 implying at most minor input of supernova material during the time at which the CAIs formed. However based on the petrology of this sample set combined with the higher than expected concentrations of Sn and Te as well as the lack of nucleosynthetic anomalies in other isotopes of Te suggest that the bulk of the Sn and Te recovered from these particular refractory inclusions is not of primary origin and thus does not represent a primary signature of Sn-Te systematics of the protosolar nebula during condensation of CAIs or their precursors. Although no evidence of supernova input was found based on Sn-Te systematics in this sample set hydride generation represents a powerful tool that can now be used to further explore Te isotope systematics in less altered materials.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Climate change penalty and benefit on surface ozone: a global perspective based on CMIP6 earth system models

Abstract This work presents an analysis of the effect of climate change on surface ozone discussing the related penalties and benefits around the globe from the global modelling perspective based on simulations with five CMIP6 (Coupled Model Intercomparison Project Phase 6) Earth System Models. As part of AerChemMIP (Aerosol Chemistry Model Intercomparison Project) all models conducted simulation experiments considering future climate (ssp370SST) and present-day climate (ssp370pdSST) under the same future emissions trajectory (SSP3-7.0). A multi-model global average climate change benefit on surface ozone of −0.96 ± 0.07 ppbv °C −1 is calculated which is mainly linked to the dominating role of enhanced ozone destruction with higher water vapour abundances under a warmer climate. Over regions remote from pollution sources, there is a robust decline in mean surface ozone concentration on an annual basis as well as for boreal winter and summer varying spatially from −0.2 to −2 ppbv °C −1 , with strongest decline over tropical oceanic regions. The implication is that over regions remote from pollution sources (except over the Arctic) there is a consistent climate change benefit for baseline ozone due to global warming. However, ozone increases over regions close to anthropogenic pollution sources or close to enhanced natural biogenic volatile organic compounds emission sources with a rate ranging regionally from 0.2 to 2 ppbv C −1 , implying a regional surface ozone penalty due to global warming. Overall, the future climate change enhances the efficiency of precursor emissions to generate surface ozone in polluted regions and thus the magnitude of this effect depends on the regional emission changes considered in this study within the SSP3_7.0 scenario. The comparison of the climate change impact effect on surface ozone versus the combined effect of climate and emission changes indicates the dominant role of precursor emission changes in projecting surface ozone concentrations under future climate change scenarios.

Zanis, Prodromos↗

Climate Change Penalty and Benefit on Surface Ozone: A Global Perspective Based on CMIP6 Earth System Models

This work presents an analysis of the effect of climate change on surface ozone discussing the related penalties and benefits around the globe from the global modelling perspective based on simulations with five CMIP6 (Coupled Model Intercomparison Project Phase 6) Earth System Models. As part of AerChemMIP (Aerosol Chemistry Model Intercomparison Project) all models conducted simulation experiments considering future climate (ssp370SST) and present-day climate (ssp370pdSST) under the same future emissions trajectory (SSP3-7.0). A multi-model global average climate change benefit on surface ozone of −0.96 ± 0.07 ppbv °C−1 is calculated which is mainly linked to the dominating role of enhanced ozone destruction with higher water vapour abundances under a warmer climate. Over regions remote from pollution sources, there is a robust decline in mean surface ozone concentration on an annual basis as well as for boreal winter and summer varying spatially from −0.2 to −2 ppbv °C−1, with strongest decline over tropical oceanic regions. The implication is that over regions remote from pollution sources (except over the Arctic) there is a consistent climate change benefit for baseline ozone due to global warming. However, ozone increases over regions close to anthropogenic pollution sources or close to enhanced natural biogenic volatile organic compounds emission sources with a rate ranging regionally from 0.2 to 2 ppbv C−1, implying a regional surface ozone penalty due to global warming. Overall, the future climate change enhances the efficiency of precursor emissions to generate surface ozone in polluted regions and thus the magnitude of this effect depends on the regional emission changes considered in this study within the SSP3_7.0 scenario. The comparison of the climate change impact effect on surface ozone versus the combined effect of climate and emission changes indicates the dominant role of precursor emission changes in projecting surface ozone concentrations under future climate change scenarios.

surface ozone↗

Unimolecular and bimolecular formic acid decomposition routes on dispersed Cu nanoparticles

The elementary steps and site requirements in formic acid (HCOOH) dehydrogenation on Cu surfaces remain of keen interest because formate species act as intermediates or spectators in methanol synthesis and water–gas shift reactions. Steady-state and transient kinetic data, isotopic effects, infrared spectra during catalytic and stoichiometric reactions, and theoretical treatments based on density functional theory (DFT) provide evidence for bimolecular reactions, in which saturated bidentate formate (*HCOO*) adlayers, present at 0.25 ML (0.25 *HCOO* per surface Cu atom), react with undissociated species (HCOOH$^\square$) bound at interstices within formate adlayers ($^\square$) to form H-bonded bimolecular HCOOH$^\square$-*HCOO* adducts. The co-existence of vicinal HCOOH$^\square$ and *HCOO* moieties is evident from antisymmetric infrared bands for *HCOO* that become stronger as a result of their H-bonding that perturbs the induced dipole moment of *HCOO* upon vibration, consistent with DFT-derived vibrational frequencies and intensities for such perturbed species. The *HCOO* moiety in this complex undergoes C-H activation via a transition state that is preferentially stabilized through H-bonding with the vicinal HCOOH$^\square$ relative to its *HCOO* precursor. DFT-derived HCOOH dehydrogenation activation barriers and those determined from the evolution of CO 2 from pre-adsorbed *HCOO* species are about 10 kJ mol -1 smaller in the presence of gaseous HCOOH reactants (because of HCOOH$^\square$-*HCOO* interactions) than those for the unimolecular decomposition of bound *HCOO* species. Such bimolecular routes are consistent with measured effects of HCOOH, H 2 , and CO pressures and of H/D isotopic substitution on dehydrogenation turnover rates and represent the predominant channel for the formation of CO 2 and H 2 during catalytic HCOOH dehydrogenation on Cu nanoparticles. A saturated *HCOO* adlayer that retains binding interstices and the presence of HCOOH(g) enable a sequence of elementary steps unavailable for *HCOO* species, thus circumventing unassisted unimolecular routes that exhibit higher activation barriers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Red Dragon: Low-cost Access to the Surface of Mars using Commercial Capabilities

We will discuss the feasibility of using a minimally-modified variant of a SpaceX Dragon capsule as a low-cost, large-capacity, near-term, Mars lander for scientific and human-precursor missions. We have been evaluating such a Red Dragon platform as an option for a Discovery Program mission concept. A Red Dragon lander has the potential to be low cost primarily because it would be derived from a routinely-flying spacecraft. Dragon is being developed to ferry cargo and crew to and from the International Space Station (ISS). The cargo variant is currently undergoing test flights, which will be followed by standard ISS cargo missions and, eventually, crewed flights. The human variant, unlike other Earth-return vehicles, appears to also have most of the capabilities necessary to land on Mars. In particular, it has a set of high-thrust, throttleable, storable bi-propellant Super- Draco engines integrated directly into the capsule which are intended for launch abort and powered landings on Earth. These thrusters suggest the possibility of a parachute-free, fully-propulsive deceleration at Mars from supersonic speeds to the surface. Concepts for large, human-relevant landers (see, e.g., [1]) also often employ supersonic retro-propulsion; Red Dragon's entry, descent, and landing approach would scale to those landers. Further, SpaceX's Falcon Heavy launch vehicle, currently under development and expected to have its first flight in 2013, will be capable of sending Dragon on a trajectory to Mars. We will discuss our motivation for exploring a Red Dragon lander, the primary technical questions which determine its feasibility, and the current results of our analysis. In particular, we will examine entry, descent, and landing (EDL) in detail. We will describe the modifications to Dragon necessary for interplanetary cruise, EDL, and operations on the Martian surface.

Karcz, John↗

Green Synthesis of Aluminium Oxide Nanoparticles and its Applications in Mechanical and Thermal Stability of Hybrid Natural Composites

In the current scenario, biosynthesis has a major trend in the world due to its eco-friendly approach, effectiveness and low cost. In this experiment Aluminium Oxide nano powder was extracted from ‘Muntingia Calabura’ leaf with aluminium nitrate as precursor. An attempt has been made to develop the properties of sisal/coir, sisal/banana and banana/coir based hybrid composite with addition of aluminium oxide (Al{sub 2}O{sub 3}) nano powder. Compression moulding technique was adapted to fabricate the epoxy based natural fiber composites. Nano Al{sub 2}O{sub 3} powder was added in 0, 1, 2 and 3 wt%. The results demonstrate that addition of nano powder up to 3 weight (wt) percentage improvise the tensile, flexural and impact properties for all incorporated hybrid fibers. Residual wt% for sisal/coir, sisal/banana and banana/coir hybrid composites enhanced from 27.15 to 29.14, 26.07 to 31.33% and 23.76 to 27.50% by 3% nano substitution. Degradation temperature improved in different stages of hybrid combinations. Scanning electron microscope (SEM) images clearly showed the reduction of fiber breakage, matrix breakage and void gaps due to alumina nano powder addition.

36 MATERIALS SCIENCE↗

Effects of Inflow Spatiotemporal Discretization on Wake Meandering and Turbine Structural Response using FAST.Farm

FAST.Farm is a newly developed multiphysics, midfidelity engineering tool that can be used to predict turbine power and structural loads of wind turbines in a wind farm with minimal computational expense. Previous studies have shown similarities and differences in wind turbine performance between FAST.Farm and high-fidelity large-eddy simulations (LES) using both LES precursor-generated inflow and TurbSim-generated synthetic inflow. While conservative resolutions have been used to date, no formal spatial or temporal discretization study has been performed for the FAST.Farm model wind domains. This work aims to study the effects of varying the spatial and temporal discretization of the wind domains on wake meandering (low-resolution domain) and turbine structural response (high-resolution domains) and resulting wake and load calculations. The purpose of this study is to establish convergence criteria and recommendations for discretization values in terms of rotor diameter (D, expressed in meters) that will maximize computational efficiency. To ensure a percent error of ≤ 1% in standard deviation of wake center position relative to the finest included resolution, a low-resolution time step of 0.024D s, 0.016D s, and 0.0079D s and a low-resolution spatial discretization of 0.079D m, 0.16D m, and 0.24D m is recommended for 8 m/s, 12 m/s, and 18 m/s mean ambient wind speed at hub height, respectively. These guidelines are likely applicable to other implementations of the dynamic wake meandering model. To ensure a percent error of ≤ 1% in standard deviation of all considered structural response outputs, a high-resolution time step that captures the highest influential excitation and natural frequencies in the system and a high-resolution spatial discretization comparable to the maximum airfoil cord length is recommended. Lastly, these guidelines are likely applicable to any aeroelastic analysis.

17 WIND ENERGY↗

Single-Walled Carbon Nanotubes with Confined Chalcogens as the Catalysts and Electrodes for Oxygen Reduction Reaction in Fuel Cells

The goal of this project is to synthesize and characterize a new non-metal electro-catalyst for oxygen reduction reaction (ORR) for fuel cell applications. The intended catalyst is a composite material composed of sulfur chains encapsulated in narrow diameter single-walled carbon nanotubes (S@SWNTs). S@SWNTs were successfully synthesized through sulfur vapor infusion method, and validated with Raman spectroscopy. However, the electrochemical analysis on the ORR catalytic activity of S@SWNTs indicated that it had low ORR catalytic activity. Our theoretical study based on density functional theory (DFT) revealed that the poor oxygen adsorption (low binding energy) on the surface of S@SWNTs was the bottleneck of the entire catalytic reaction. The focus of the project was subsequently pivoted to the development of a new non-noble metal ORR catalyst that could provide durability in acidic electrolyte. The hypothesis was to encapsulate small iron (Fe) clusters in SWNTs (Fe@SWNTs) can provide ORR electro-catalytic activity and long durability in acidic environment. DFT-based computational studies were carried out to explore the feasibility of the Fe@SWNTs catalyst. The theoretical study indicated that Fe@SWNTs indeed could catalyze the ORR with lower theoretical overpotential than platinum (Pt). However, its weaker bonding energy with oxygen was the bottleneck of the overall reaction. On the other hand, Fe clusters (composed of 7 Fe atoms) encapsulated in nitrogen-doped SWNTs (Fe 7 @N 4 WSNTs) showed proper oxygen adsorption by the Fe cluster and low theoretical overpotential of ORR. Comparing to the Fe single atom catalyst on N-doped SWNTs (Fe-N 4 SWNTs), which is one the best non-noble metal ORR catalysts reported in the literature, the Fe 7 @N 4 WSNTs showed lower overpotential and better resistance to acidic environment. Fe encapsulated N-doped SWNTs were synthesized with ferrocene as the Fe precursors through vapor infusion method, and experimental validate is underway. This study theoretically demonstrated the feasibility of a new type of non-noble metal electro-catalyst for ORR that could have high catalytic activity and long durability.

08 HYDROGEN↗

An ionic mechanism of carbon formation in flames

The formation of incipient carbon in flames can be described by a series of elementary reactions in which the precursor of soot is the ion C3H3+, and the major building block is acetylene, polyacetylenes, or other hydrocarbon fragments which are present in large concentrations. The precursor ion is produced by nonequilibrium chemi-ionization reactions, e.g., CH asterisk plus C2H2 yields C3H3+ plus e or CH asterisk plus O yields CHO+ plus e. The CHO+ rapidly becomes C3H3+ through a series of ion-molecule reactions. The chemi-ion then adds acetylene in a series of very rapid ion-molecule reactions producing larger and larger ions. Ions isomerize very rapidly to produce aromatic structures overcoming one of the major problems with neutral species mechanisms: how to form the first carbon ring. As the ions grow, their recombination rate coefficients with electrons increase so that the larger ions are removed by dissociative recombination. These neutral species now continue to grow by the addition of more acetylene producing even larger neutral species. With increasing size, the rate coefficient of electron attachment also increases causing the reaction to become important, depending upon the temperature. Appreciable concentrations of negative ions shift the ion removal process to dissociative ion-ion recombination, which is orders of magnitude slower than ion-electron recombination. As the neutral species continue to grow by the addition of acetylene, they gradually take on the aspect of particles, i.e., the bulk properties of the substance CxHy dominate over the chemical properties. This change is gradual and there is no distinct size at which a large molecule becomes a particle. Evidence will be presented supporting the above mechanism. All of the ions proposed in the mechanism have been observed by mass spectrometric analysis, their concentrations measured, and their rates of reaction in the flame environment determined to be adequate to account for the observed rate of formation of carbon.

Calcote, H. F.↗

Surviving High-temperature Components in CI Chondrites

The CI1 chondrites, while having the most solar-like compo-sition of any astromaterial available for laboratory analysis, have also been considerably altered by asteroidal processes including aqueous alteration. It is of fundamental importance to determine their pre-alteration mineralogy, so that the state of matter in the early Solar System can be better determined. In the course of a re-examination of the compositional range of olivine and low-Ca pyroxene in CI chondrites Orgueil, Ivuna and Alais [1] we found the first reported complete CAI, as already reported [2], with at-tached rock consisting mainly of olivine and low-Ca pyroxene. The range of residual olivine major element compositions we have determined in the CIs (Fig. 1) may now be directly com-pared with those of other astromaterials, including Wild 2 grains. The abundance of olivine and low-Ca pyroxene in CIs is higher than is generally appreciated, and in fact much higher than for some CMs [1]. We also noted numerous rounded objects varying in shape from spheres to oblate spheroids, and ranging up to 100μm in size (Fig. 2), which have been previously noted [3] but have not been well documented or appreciated. We characterized the mineralogy by transmission electron microscopy and found that they consist mainly of rather fine-grained, flaky single phase to intergrown serpentine and saponite. These two materials in fact dominate the bulk of the host CI1 chondrites. With the exception of sparse spinels, the rounded phyllosilicate objects are remarka-bly free of other minerals, suggesting that the precursor from which the phyllosilicates were derived was a homogeneous mate-rial. We suggest that these round phyllosilicates aggregates in CI1 chondrites were cryptocrystalline to glassy microchondrules. If so then CI chondrites cannot be considered chondrule-free. Small though they are, the abundance of these putative microchondrules is the same as that of chondrules in the Tagish Lake meteorite.

Zolensky, M.↗

Life-Cycle Assessment Integration into Scalable Open-Source Numerical Models (LiAISON) for Analyzing Emerging Low-Carbon Technologies

Decarbonizing the industrial sector is a significant challenge in achieving a net-zero greenhouse gas (GHG) emissions economy by 2050 and the Paris Agreement, i.e., a global climate change mitigation target of achieving a maximum average temperature change potential of 1.5 degrees Celsius or less by 2100 with respect to pre-industrial levels. In the United States (US), the industrial sector accounts for 23% of total GHG emissions and is home to a number of hard-to-electrify activities. The chemicals subsector has the single largest subsector emissions profile after direct emissions from fossil fuel combustion and leakage from fossil fuel distribution systems. Within the chemicals subsector, many processes depend on hydrogen or ammonia precursors. Decarbonizing these two commodities would contribute significantly to decarbonizing the industrial sector as hydrogen could also be used for low carbon steel production (e.g., hydrogen-based direct reduction of iron) and other industrial applications. Emerging technologies require the application of prospective life cycle assessment (LCA), which can account for technology (foreground) scaling and process improvements via learning-by-doing, among others. In many cases, the future system context (background) in which the technologies are assumed to operate in is equally relevant. Background scenarios generated by integrated assessment models (IAM) can coherently incorporate potential future dynamics of the energy-climate-human-land system. Further, IAM scenarios are harmonized across socioeconomic and climate change mitigation pathways, which facilitates the comparability of prospective LCAs using different IAMs. We introduce an open source prospective LCA framework, the Life-cycle Assessment Integration into Scalable Open-source Numerical models (LiAISON), to analyze the non-linear relationships between technology foreground and the future energy system background across a series of midpoint and resource use metrics. The integration of LCA and IAM data is achieved using prospective environmental Impact assessment (PREMISE). We showcase it by assessing two Power-to-Hydrogen (PtH2) processes, namely Solid Oxide Electrolysis (SOE) and Polymer Electrolyte Membrane Electrolysis (PEME). We compare the technologies to a baseline of hydrogen production via natural gas-based Steam Methane Reforming (SMR) in a US context of multiple energy system and climate change mitigation futures. Besides providing an analysis that specifies the LCA results ranges with temporal and geospatial explicitness across the two technologies, metrics, and impact assessment methods, this research also aims to establish a base framework that can be expanded to use other IAM generated scenarios and US open-source life cycle inventory (LCI) databases. We find that the temporal environmental performance of either technology or their difference to SMR is directly influenced by the underlying background dynamics. Under baseline projections (i.e., no decarbonization goals), neither process reaches parity with the incumbent technology across several environmental metrics. Under the decarbonization scenarios, the underlying sectoral shifts result in declining impacts over time, compared to 2020 levels, except for metal depletion levels, which increase. The background shifts postulate a heavily decarbonized economy and energy system, which help technologies reach parity with SMR between 2040-2050 (RCP2.6) and 2030-2040 (RCP1.9) for global warming. Despite declines across several other metrics over time, neither PtH2 technology break even with SMR by 2100 besides for global warming.

decarbonizing↗

Life-Cycle Assessment Integration into Scalable Open-Source Numerical Models (LiAISON) for Analyzing Emerging Low-Carbon Technologies

Decarbonizing the industrial sector is a significant challenge in achieving a net-zero greenhouse gas (GHG) emissions economy by 2050 and the Paris Agreement, i.e., a global climate change mitigation target of achieving a maximum average temperature change potential of 1.5 degrees C or less by 2100 with respect to pre-industrial levels. In the United States (US), the industrial sector accounts for 23% of total GHG emissions and is home to a number of hard-to-electrify activities. The chemicals subsector has the single largest subsector emissions profile after direct emissions from fossil fuel combustion and leakage from fossil fuel distribution systems. Within the chemicals subsector, many processes depend on hydrogen or ammonia precursors. Decarbonizing these two commodities would contribute significantly to decarbonizing the industrial sector as hydrogen could also be used for low carbon steel production (e.g., hydrogen-based direct reduction of iron) and other industrial applications. Emerging technologies require the application of prospective life cycle assessment (LCA), which can account for technology (foreground) scaling and process improvements via learning-by-doing, among others. In many cases, the future system context (background) in which the technologies are assumed to operate in is equally relevant. Background scenarios generated by integrated assessment models (IAM) can coherently incorporate potential future dynamics of the energy-climate-human-land system. Further, IAM scenarios are harmonized across socioeconomic and climate change mitigation pathways, which facilitates the comparability of prospective LCAs using different IAMs. We introduce an open source prospective LCA framework, the Life-cycle Assessment Integration into Scalable Open-source Numerical models (LiAISON), to analyze the non-linear relationships between technology foreground and the future energy system background across a series of midpoint and resource use metrics The integration of LCA and IAM data is achieved using prospective environmental Impact assessment (PREMISE). We showcase it by assessing two Power-to-Hydrogen (PtH2) processes, namely Solid Oxide Electrolysis (SOE) and Polymer Electrolyte Membrane Electrolysis (PEME). We compare the technologies to a baseline of hydrogen production via natural gas-based Steam Methane Reforming (SMR) in a US context of multiple energy system and climate change mitigation futures. Besides providing an analysis that specifies the LCA results ranges with temporal and geospatial explicitness across the two technologies, metrics, and impact assessment methods, this research also aims to establish a base framework that can be expanded to use other IAM generated scenarios and US open-source life cycle inventory (LCI) databases. We find that the temporal environmental performance of either technology or their difference to SMR is directly influenced by the underlying background dynamics. Under baseline projections (i.e., no decarbonization goals), neither process reaches parity with the incumbent technology across several environmental metrics. Under the decarbonization scenarios, the underlying sectoral shifts result in declining impacts over time, compared to 2020 levels, except for metal depletion levels, which increase. The background shifts postulate a heavily decarbonized economy and energy system, which help technologies reach parity with SMR between 2040-2050 (RCP2.6) and 2030-2040 (RCP1.9) for global warming. Despite declines across several other metrics over time, neither PtH2 technology break even with SMR by 2100 besides for global warming.

decarbonizing↗