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At least 1,243 records · Page 69

Methanol from Integrated Direct Air Capture and Ceramic Electrolysis (MIDACE)

The Methanol from Integrated Direct Air Capture and Ceramic Electrolysis (MIDACE) project advanced a novel system concept for integrating pressurized co-electrolysis of steam and crude carbon dioxide captured directly from ambient air using a sorbent technology. The co-electrolysis produced syngas provides feedstock for a gas-to-liquid methanol synthesis reactor. The system recovers waste heat from the reactor and electrolyzer into regenerating the direct air capture sorbent. The purpose of the project was to demonstrate critical integration elements of the design and perform a technical study illustrating how a large-scale installation could achieve the $800/ton program target for green methanol production. The concept addresses the program objective to consolidate operations by combining crude CO 2 cleanup, hydrogen production, and partial CO 2 reduction steps within a carbon tolerant high temperature electrolyzer. The design lowers costs by simplifying the methanol recovery cycle, reducing carbon losses from venting, reducing sensitivity to catalyst selectivity, and avoiding syngas compression.

10 SYNTHETIC FUELS↗

Rapid laser induced energy transfer in atomic systems

Analytical and experimental studies of the rapid transfer of stored populations from metastable states to selected target states of a different species are reported. Both laser-induced or laser-switched collision and laser-induced two-photon spontaneous emission are described. It is shown that the laser-induced collision method is particularly useful in the visible and UV spectral regions. It has applications in photochemistry, gas-phase kinetics, and in high-power, high-energy gas-phase lasers. The anti-Stokes source is useful in the VUV and soft X-ray spectral regions.

Harris, S. E.↗

Development of Compact, Modular Lunar Heat Flow Probes

Geothermal heat flow measurements are a high priority for the future lunar geophysical network missions recommended by the latest Decadal Survey and previously the International Lunar Network. Because the lander for such a mission will be relatively small, the heat flow instrumentation must be a low-mass and low-power system. The instrument needs to measure both thermal gradient and thermal conductivity of the regolith penetrated. It also needs to be capable of excavating a deep enough hole (approx. 3 m) to avoid the effect of potential long-term changes of the surface thermal environment. The recently developed pneumatic excavation system can largely meet the low-power, low-mass, and the depth requirements. The system utilizes a stem which winds out of a pneumatically driven reel and pushes its conical tip into the regolith. Simultaneously, gas jets, emitted from the cone tip, loosen and blow away the soil. The thermal sensors consist of resistance temperature detectors (RTDs) embedded on the stem and an insitu thermal conductivity probe attached to the cone tip. The thermal conductivity probe consists of a short 'needle' (2.4-mm diam. and 15- to 20-mm length) that contains a platinum RTD wrapped in a coil of heater wire. During a deployment, when the penetrating cone reaches a desired depth, it stops blowing gas, and the stem pushes the needle into the yet-to-be excavated, undisturbed bottom soil. Then, it begins heating and monitors the temperature. Thermal conductivity of the soil can determined from the rate of temperature increase with time. When the measurement is complete, the system resumes excavation until it reaches the next targeted depth.

Lunar↗

Structural and Mechanistic Advances in the Chemistry of Methyl-Coenzyme M Reductase (MCR)

Methane represents 34% of U.S. energy consumption and is a major greenhouse gas related to the global carbon cycle and energy production. However, current industrial practices significantly increase atmospheric methane levels, necessitating a deeper understanding of its biosynthesis and oxidation. Methyl-coenzyme M reductase (MCR) is central to biological methane metabolism, catalyzing the final step of methanogenesis and the first step in anaerobic methane oxidation. It is also a key target for strategies to capture and transform methane into value-added chemicals.The active site of MCR is a buried Ni-based cofactor only accessible by the substrates via a 50 Å long tunnel. Although the Ni(I) state is required to initiate catalysis, capturing this state remains a challenge for the current structural techniques. Recent advances in structural biology using X-ray Free-Electron Laser serial crystallography have provided insights into MCR's inactive Ni(II) state at room temperature and show promise for capturing its active Ni(I) form.Our team has established several critical aspects of the MCR mechanism using a combination of experimental and computational studies. MCR uses CH 3 -SCoM and CoBSH as substrates, producing methane and a disulfide product CoMSSCoB. Kinetic analysis showed that productive substrate binding requires CH 3 -SCoM to bind first, inducing conformational changes that optimize the active site for subsequent CoBSH binding. Following substrate binding, four proposed methane production/oxidation mechanisms were examined, establishing whether the reaction proceeds through an organometallic methyl-nickel(III), methyl anion ion, or methyl radical intermediate. Experimental measurements using CoBSH analogs successfully slowed the reaction, allowing for mechanistic insight that demonstrated the methyl radical pathway, where the initial interactions involve homolytic cleavage of the methyl-sulfur bond, generating a methyl radical that quickly abstracts the thiol hydrogen atom of CoBSH to form methane. Computational studies further confirmed that, compared to other mechanisms, the methyl radical mechanism is thermodynamically more favorable and accessible under physiological conditions.Spectroscopic and computational studies challenged the conventional understanding of substrate binding in MCR by proposing an alternative positioning of CH 3 -SCoM and CoMSSCoB in the active site pocket. The research suggested that CH 3 -SCoM (substrate) and CoMSSCoB (product) bind via their sulfonate groups to the Ni(I) center of cofactor F 430 . This binding allows for the reaction without substrate reorganization in the pocket but would require a long-range electron transfer. Altogether, the work summarized in this review reflects our current understanding of the enzyme's catalytic mechanism and structural dynamics. This is essential for developing efficient methane conversion technologies that could mitigate its environmental impact while harnessing energy-storage properties.

03 NATURAL GAS↗

Development of prechamber enabled mixing-controlled combustion strategy for ultra-low methane emissions from lean burn natural gas engines

This numerical study explores the optimization of Prechamber Enabled Mixing-Controlled Combustion (PC-MCC) using natural gas in heavy-duty engines, aiming to enhance combustion efficiency to minimize methane slip and NOx emissions. The approach involves a prechamber ignition system, distinct from conventional spark ignition (SI) systems, to initiate combustion of direct injected natural gas. By leveraging the robust ignition characteristics of the prechamber, the PC-MCC method demonstrates significant potential in achieving efficient combustion akin to diesel engines but with lower greenhouse gas emissions. The research evaluates the effects of various geometric and operational parameters on the combustion process and emissions, including prechamber volume, nozzle diameter, direct injector (DI) geometry, and engine operating strategies. Computational Fluid Dynamics (CFD) simulations are utilized, focusing on a heavy-duty, single-cylinder engine modeled after the Caterpillar C9.3B engine. Key findings indicate that a prechamber volume of 3 cc, coupled with a nozzle diameter of 2.75 mm for two prechamber holes, strikes an optimal balance between combustion efficiency and emissions reduction. This configuration ensures robust combustion across a range of operating conditions while maintaining methane slip within targeted limits. Further investigation into DI geometry shows the significance of the injector umbrella angle and nozzle diameter in shaping the fuel-air mixing and combustion dynamics. An umbrella angle of 130° and a nozzle diameter of 300 microns are identified as optimal, promoting rapid and efficient combustion with minimized methane and NOx emissions. The study also investigates the impact of injection timing and pressure, highlighting their roles in controlling combustion timing and influencing emissions levels. Advanced injection timing is found to be crucial in achieving the desired low methane slip, whereas retarded injection timing assists to reduce NOx emissions while having a slight increase in methane emissions. Operating strategies incorporating various levels of Exhaust Gas Recirculation (EGR) are assessed for their effectiveness in further reducing emissions. The research demonstrates that a judicious combination of internal hot EGR and careful calibration of DI pressure and SOI timing can achieve significant reductions in NOx emissions while keeping methane slip under control. Specifically, an internal EGR level of 15%–25%, combined with DI pressures of 200–300 bar and injection timings at or after top dead center, is recommended. These findings contribute valuable insights into the development of advanced combustion techniques for natural gas engines, offering a viable pathway to reduce methane slip without compromising engine efficiency or performance. The PC-MCC system presents a promising solution for the future of heavy-duty natural gas engine technology to reduce methane emissions.

Nsaif, Osama↗

Spray Pyrolysis-Aerosol Deposition for the Production of Thick Yttria-Stabilized Zirconia Coatings

Aerosol deposition (AD) is a coating technique wherein particles are impacted onto a target substrate at reduced pressures, and supersonic particle impact velocities lead to coating consolidation. The limiting step in AD application is often not supersonic deposition operation, but aerosolization of powder particles with the proper size distribution; the translational impact velocity is strongly size-dependent. It is demonstrated that by directly synthesizing particles in the gas phase, size-controlled ceramic particles can be injected into AD systems. This in situ formation step obviates the need for particle aerosolization. Ultrasonic spray pyrolysis (USP) is applied to produce yttria-stabilized zirconia (YSZ), and USP is directly coupled with AD to produce consolidated, thick, YSZ coatings on metal substrates. USP-AD yields YSZ coatings on stainless steel and aluminum substrates with porosities <0.20, which grow to thicknesses beyond 100 μm. Aerodynamic particle spectrometry and electron microscopy reveal that the depositing particles are 200 nm–1.2 μm in diameter, though each particle is composed of nanocrystalline YSZ. Supporting computational fluid dynamics calculations demonstrate that the YSZ particle impact speeds are above 300 m s -1 . Thermal conductivity measurements demonstrate that USP-AD coatings have conductivities consistent with those produced from high-temperature processes.

36 MATERIALS SCIENCE↗

Manufacturing of Al-Ce/Metal-Matrix-Composites (MMC) for Harsh Environments

An integrated modeling/simulation and experimental approach will be used to design and synthesize Al-Ce/MMC for use in key technologies where improved energy efficiency and performance is harsh environments is required. Modeling and simulation work including thermodynamic modeling, DFT calculations, and continuum modeling of casting processes and mechanical behavior, will be combined with lab-scale synthesis to identify potential matrix and reinforcing phase compositions for large-scale synthesis. The experimental synthesis work will rely on lab-scale casting and gas atomization to identify the optimal matrix compositions for pilot/commercial-scale synthesis is Al-Ce/MMC. Selected Al-Ce/MMC will be synthesized by commercial scale melt processing, powder metallurgy and thermomechanical processing. The corrosion resistance, mechanical properties as a function of temperature, and thermal conductivity of the composites will be characterized to validate target properties are met or exceeded. This work will focus on two selected applications; however, the design framework will have broad applicability for composites for numerous harsh service condition applications. We will have synthesized Al-Ce/MMC that exhibit better performance in harsh environments than currently used materials.

36 MATERIALS SCIENCE↗

The Co-Optimization of Sustainable Aviation Fuel: Cost, Emissions, and Performance

The combustion of petroleum-based fuels contributes to increases in atmospheric CO2, contributing to climate change. As other sectors electrify, current battery technology makes this impractical for the aviation industry. The fastest pathway to reducing the carbon contributions of aviation is to create low or no net carbon-emitting drop-in petroleum alternatives. This research explores 3 potential sorghum derived jet fuel molecules from 4 different production routes, hydro-processed esters and fatty acids (HEFA), and Jet A, to identify how blends including these fuels could offer improved performance (MJ/kg, MJ/L) and improved emissions (gCO2/MJ) while minimizing costs. Different applications will value each target metric differently. This research utilizes the Jet Fuel Blend Optimizer (JudO) to create a 4-dimensional Pareto front across potential solutions. The molecules considered will not offer reduced cost compared to conventional jet fuel (Jet A), but they can be utilized to create blends with higher specific energy, greater energy density, and reduced greenhouse gas emissions. Considerations including carbon credits, the sale of byproducts, and the valuation of improved performance will make the proposed molecules more commercially viable. At the lowest region of GHG solutions, coupled with equivalent LCFS approximations, JudO determined blends that could achieve as high as 69% overall carbon reductions at a premium of $0.34/L.

Feldhausen, John J.↗

A Volatile Organic Analyzer for Space Station - Description and evaluation of a gas chromatography/ion mobility spectrometer

An on-board Volatile Organic Analyzer (VOA), an essential component of the Environmental Health System (EHS) air-quality monitoring strategy, is described. The strategy is aimed at warning the crew and ground personnel if volatile compounds exceed safe exposure limits. The VOA uses a combination of gas chromatography (GC) and ion-mobility spectrometry (IMS) for environmental monitoring and analysis. It is concluded that the VOA dual-mode detection capability and the ion mobilities in the drift region are unique features that can assist in the resolution of coeluting GC peaks. The VOA is capable of accurately identifying and quantifying target compounds in a complex mixture.

Limero, Thomas↗

Assessing fire emissions from tropical savanna and forests of central Brazil

Wildfires in tropical forest and savanna are a strong source of trace gas and particulate emissions to the atmosphere, but estimates of the continental-scale impacts are limited by large uncertainties in the rates of fire occurrence and biomass combustion. Satellite-based remote sensing offers promise for characterizing fire physical properties and impacts on the environment, but currently available sensors saturate over high-radiance targets and provide only indications of regions and times at which fires are extensive and their areal rate of growing as recorded in ash layers. Here we describe an approach combining satellite- and aircraft-based remote sensing with in situ measurements of smoke to estimate emissions from central Brazil. These estimates will improve global accounting of radiation-absorbing gases and particulates that may be contributing to climate change and will provide strategic data for fire management.

Riggan, Philip J.↗

CO2 Acquisition Membrane (CAM) Project

The CO2 Acquisition Membrane (CAM) project was performed to develop, test, and analyze thin film membrane materials for separation and purification of carbon dioxide (CO2) from mixtures of gases, such as those found in the Martian atmosphere. The membranes developed in this project are targeted toward In Situ Resource Utilization (ISRU) applications, such as In Situ Propellant Production (ISPP) and In Situ Consumables Production (ISCP). These membrane materials may be used in a variety of ISRU systems, for example as the atmospheric inlet filter for an ISPP process to enhance the concentration of CO2 for use as a reactant gas, to passively separate argon and nitrogen trace gases from CO2 for habitat pressurization, to provide a system for removal of CO2 from breathing gases in a closed environment, or within a process stream to selectively separate CO2 from other gaseous components. The membranes identified and developed for CAM were evaluated for use in candidate ISRU processes and other gas separation applications, and will help to lay the foundation for future unmanned sample return and human space missions. CAM is a cooperative project split among three institutions: Lockheed Martin Astronautics (LMA), the Colorado School of Mines (CSM), and Marshall Space Flight Center (MSFC).

Mason, Larry W.↗

Aerosol Direct, Indirect, Semidirect, and Surface Albedo Effects from Sector Contributions Based on the IPCC AR5 Emissions for Preindustrial and Present-day Conditions

The anthropogenic increase in aerosol concentrations since preindustrial times and its net cooling effect on the atmosphere is thought to mask some of the greenhouse gas-induced warming. Although the overall effect of aerosols on solar radiation and clouds is most certainly negative, some individual forcing agents and feedbacks have positive forcing effects. Recent studies have tried to identify some of those positive forcing agents and their individual emission sectors, with the hope that mitigation policies could be developed to target those emitters. Understanding the net effect of multisource emitting sectors and the involved cloud feedbacks is very challenging, and this paper will clarify forcing and feedback effects by separating direct, indirect, semidirect and surface albedo effects due to aerosols. To this end, we apply the Goddard Institute for Space Studies climate model including detailed aerosol microphysics to examine aerosol impacts on climate by isolating single emission sector contributions as given by the Coupled Model Intercomparison Project Phase 5 (CMIP5) emission data sets developed for Intergovernmental Panel on Climate Change (IPCC) AR5. For the modeled past 150 years, using the climate model and emissions from preindustrial times to present-day, the total global annual mean aerosol radiative forcing is -0.6 W/m(exp 2), with the largest contribution from the direct effect (-0.5 W/m(exp 2)). Aerosol-induced changes on cloud cover often depends on cloud type and geographical region. The indirect (includes only the cloud albedo effect with -0.17 W/m(exp 2)) and semidirect effects (-0.10 W/m(exp 2)) can be isolated on a regional scale, and they often have opposing forcing effects, leading to overall small forcing effects on a global scale. Although the surface albedo effects from aerosols are small (0.016 W/m(exp 2)), triggered feedbacks on top of the atmosphere (TOA) radiative forcing can be 10 times larger. Our results point out that each emission sector has varying impacts by geographical region. For example, the single sector most responsible for a net positive radiative forcing is the transportation sector in the United States, agricultural burning and transportation in Europe, and the domestic emission sector in Asia. These sectors are attractive mitigation targets.

Bauer, Susanne E.↗

Development of TEMPO Products and Tools to Support Air Quality Management Decisions

The TEMPO mission has been observing air pollutants every hour during the daytime across its Field of Regard (FoR) covering greater North America since First Light on August 2, 2023. The highly anticipated public release of TEMPO data occurred on May 20, 2024, consisting of level 2 and level 3 trace gas data products of nitrogen dioxide, formaldehyde, and ozone. Our project at the NASA SPoRT Center is developing value-added products and tools to support the TEMPO mission and Early Adopters program with special attention on the air quality management community. The initial focus of this project is evaluating the TEMPO products over stakeholder target areas using Pandora and surface monitor observations. Methods for oversampling TEMPO data to 1 km resolution are being applied over the target areas to resolve fine-scale emission sources and pollutant gradients. Machine learning techniques using TEMPO, surface monitor, and model data to estimate surface-level nitrogen dioxide concentrations are being developed over the target areas. Our SPoRT viewer has been updated to include visualizations of the TEMPO products and an ArcGIS dashboard is being designed for enabling air quality management stakeholders to efficiently analyze TEMPO data. Training materials including user guides are being developed to ensure the effective and sustained use of TEMPO data in air quality management applications. The major outcome of this project is to support the inclusion of TEMPO data in exceptional event demonstrations by active engagement with stakeholders and ultimately enable more informed air quality management decisions in the future. This talk will provide an update on our project activities and showcase use cases of TEMPO data for monitoring different emission sources including wildland fire smoke.

air quality↗

Micro-Satellite Impact Tests to Investigate Multi-Layer Insulation Fragments

This paper summarizes two satellite impact experiments completed in 2008. The objective of the experiments is to investigate the physical properties of satellite fragments, including those originated from Multi-Layer Insulation (MLI) and solar panels. The ultimate goal is to use the results to improve the NASA Standard Breakup Model. The targets were two cubic micro-satellites, 20 cm by 20 cm by 20 cm in size, and approximately 1,500 g in mass. The main structure of each micro-satellite was composed of five layers; the top and bottom layers and three internal layers parallel to the top and bottom layers, plus four side panels. The top layer was equipped with solar cells that was mounted to an aluminum honeycomb sandwich panel with CFRP face sheets. The four side panels and the bottom layer are all covered with MLI. The two satellite impact experiments were conducted using the two-stage light gas gun at the Kyushu Institute of Technology in Kitakyusyu, Japan. For the first experiment (labeled Shot F), the satellite was oriented in such a way that the solar panel was facing the incoming projectile, a 39.3 g aluminum alloy solid sphere. For the second experiment (labeled Shot R), the satellite was oriented so that the solar panel was on the opposite side of the impact surface. The projectile used in the second shot was a 39.2 g aluminum alloy solid sphere. The impact speeds of Shot F and Shot R were 1.74 km/s and 1.78 km/s, respectively. The ratio of the impact kinetic energy to satellite mass for the two experiments was about 40 J/g. Both target satellites were completely fragmented, although there were noticeable differences in the characteristics of the fragments. Approximately 1,800 fragments were collected from Shot F but only 1,000 fragments were collected from Shot R. This difference primarily comes from the number of needle-like CFRP and MLI fragments. The difference in CFRP pieces depends on how the CFRP panels were fragmented. Regarding the MLI pieces, a significant difference in size and number can be observed. The largest MLI pieces in Shot F are almost of the same size as the side panels, whereas those in Shot R are larger by about a factor of two. The collected fragments and MLI pieces will be measured and analyzed using the same method as described in the NASA Standard Breakup Model. This paper will present: (1) the area-to-mass ratio, size, and mass distributions of the fragments, and (2) the differences in fragment properties between Shot F and Shot R.

Liou, J.C.↗

Plasma-Assisted Pre-Chamber Ignition System for Highly Dilute Stoichiometric Heavy-Duty Natural Gas Engines (Final Technical Report)

This project explored advanced ignition technologies to significantly enhance efficiency and reduce operating costs for heavy-duty natural gas engines operating at stoichiometric conditions, while meeting ultra-low NOx emission standards. The main goal was to develop and validate a plasma-assisted pre-chamber ignition system that could deliver at least a 2% increase in brake thermal efficiency (BTE) and a 4% decrease in total cost of ownership (TCO) compared to a typical multi-cylinder engine with three-way catalyst aftertreatment, ensuring compatibility with the expected 2027 EPA/CARB regulations. In the first half of the project, the research team concentrated on developing and testing plasma-assisted pre-chamber ignition using nanosecond pulsed discharges. Extensive experiments were conducted in an optically accessible rapid-compression and expansion machine, a constant-volume chamber, and an optical single-cylinder engine. Experiments were coupled with CFD simulations. The work produced unique insights into pre-chamber flame formation, jet ignition, dilution effects, and flame quenching at pressures, temperatures, and dilution levels relevant to engines. Although plasma-assisted ignition showed promise in controlled lab settings, the research also identified fundamental and practical challenges when applying this technology to real engine conditions. Midway through the project, a crucial pivot was made, guided by three key findings. First, the power electronics required for nanosecond plasma discharges were found to be too costly for commercial use, undermining the project’s cost-of-ownership goals. Second, nanosecond plasma ignition was highly sensitive to turbulent flow in the pre-chamber, resulting in lower ignition reliability than traditional spark under engine-like conditions. Third, achieving a truly diffuse low-temperature plasma at high pressures near top dead center was not possible, reducing the anticipated chemical enhancement benefits. These results collectively suggested that continuing with plasma-assisted ignition was unlikely to meet both efficiency and cost objectives. In response, the project shifted focus to a more realistic approach: enhancing traditional spark-based pre-chamber ignition with significantly less spark energy. Using insights gained earlier in the project, the team redesigned the pre-chamber to maintain high dilution tolerance and quick combustion, even with lower ignition energy. Testing confirmed that with optimized pre-chamber design and combustion timing, a lower-energy spark could reliably ignite highly diluted stoichiometric mixtures, reduce burn time, and boost thermal efficiency. Final engine testing and techno-economic analysis verified that this revised approach successfully achieved the project goals. The optimized pre-chamber ignition system provided over a 2% increase in calculated brake thermal efficiency compared to the baseline engine. Notably, the lower ignition energy and simplified hardware reduced component stress, extended maintenance intervals, and lowered the total cost of ownership. When used with stoichiometric operation and traditional three-way aftertreatment, the system remained compatible with near-zero NOx emissions targets without increasing cost or complexity in the emissions control system. In summary, although the project deviated from its initial plasma-assisted ignition idea, the work produced a more practical and commercially viable solution. The results show that precisely optimized, low-energy pre-chamber spark ignition can significantly improve efficiency and reduce overall ownership costs for heavy-duty natural gas engines. This directly aligns with DOE goals for cleaner, more efficient, and cost-effective transportation technologies.

03 NATURAL GAS↗

MW-Class SOFC Pilot System Development

The overall objective of this project is to develop a low-cost, efficient, and reliable MWe-class Solid Oxide Fuel Cell (SOFC) power system towards commercial deployment in natural-gas fueled distributed generation applications. This report details the successful completion of all project objectives. The main goals of the project were to develop the conceptual design of a MWe-class SOFC power system, and to complete a techno-economic analysis (TEA) to determine system costs at low-volume production levels of >100MW per year. The combination of the BoP equipment cost and SOFC stack module factory cost provided the net fabrication cost of the selected 1MW SOFC system configuration. The results of the study showed that the cost target of less than $6000/kW is achievable for a FOAK 1MW SOFC system, exclusive of the first-time engineering cost. Also, the project included an exploratory analysis of the factory cost of next generation stack technology based on the Compact Solid-oxide Architecture (CSA) design at a high annual manufacturing rate of one-GW produced in a giga-factory. The BoP capital cost for one giga-watt power production was estimated using learning-curve analysis based on the historical manufacturing cost data related to similar high temperature Molten Carbonate fuel cell systems built by FuelCell Energy (FCE). The giga-factory manufactured SOFC cost estimate combined with the BoP cost at high production rates led to the estimation of entire system capital cost. Ultimately, a Cost of Electricity (COE) analysis was performed including natural gas fuel prices, installation and O&M costs, and stack replacement cost. The results of the techno-economic analysis were summarized by parametric estimation of COE for 1MW SOFC NOAK (Nth-of-a-Kind) system with natural gas prices as a variable parameter.

08 HYDROGEN↗

Crystal Prediction and Design of Tunable Light Emission in BTB–Based Metal–Organic Frameworks

Metal-organic frameworks (MOFs) have recently been shown to exhibit unique mechanisms of luminescence based on charge transfer between structural units in the framework. These MOFs have the potential to be structural tuned for targeted emission with little or no metal participation. Here a computationally led, material design and synthesis methodology is presented that elucidates the mechanisms of light emission in interpenetrated structures comprised of metal centers (M = In, Ga, InGa, InEu) and BTB (1,3,5-Tris(4-carboxyphenyl)benzene) linkers, forming unique luminescent M-BTB MOF frameworks. Gas phase and periodic electronic structure calculations indicate that the intensity of the emission and the wavelength are overwhelmingly controlled by a combination of the number of interacting stacked linkers and their interatomic spacings, respectively. In the MOF, the ionic radii of the metal centers primarily control the expansion or shrinkage of the linker stacking distances. Experimentally, multiple M-BTB-based MOFs are synthesized and their photoluminescence was tested. Experiments validated the modeling by confirming that shifts in the crystal structure result in variations in light emission. Through this material design method, the mechanisms of tuning luminescence properties in interpenetrated M-BTB MOFs have been identified and applied to the design of MOFs with specific wavelength emission based on their structure.

36 MATERIALS SCIENCE↗

C 13 ( n , 2 n γ ) C 12 γ -ray production in the 14–16 MeV incident neutron energy range

We report γ-ray emission from 12 C and 13 C samples irradiated with deuterium-tritium fusion neutrons was experimentally measured at the Omega Laser Facility and at the Ohio University Edwards Accelerator Laboratory. The intent of these measurements was to determine the feasibility of using 13 C-based plastic ablators with embedded 12 C layers for “dark mix” diagnosis of inertial confinement fusion implosions. Spectrally resolved measurements at Ohio University identified significant 4.44-MeV γ-ray emission from the 13 C(n, 2nγ) 12 C-L1 reaction channel. The recorded 4.44-MeV 13 C signal was compared against emission from an identically irradiated 12 C target with known 12 C(n, n'γ) 12 C-L1 cross section, which resulted in an average 13 C(n, 2nγ) 12 C-L1 cross section of 117 ± 17 mb over the incident neutron energy distribution range from 14.4 to 15.8 MeV. Integrated 13C γ -ray signals above 2.9 MeV recorded with the Gas Cherenkov Detector at Omega exceeded MCNP6.1 predictions by a factor of 3. The additional signal was attributed to 4.44-MeV γs resulting in an inferred 13 C(n, 2nγ) 12 C-L1 cross section of 95 ± 11 mb at 14.1-MeV average incident neutron energy. As a result, the 13 C-based “dark mix” diagnostic concept was deemed infeasible.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗