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NASA NTRS2022

Application Table: A Bridge Connecting the Designing “With-The-Material” and “The-Material” Paradigms

Over the last few decades, advances in high-performance computing, new material characterization methods, and, more recently, an emphasis on integrated computational materials engineering (ICME) have been a catalyst for multiscale modeling and simulation-based design of materials and structures in the aerospace industry. In 2016 NASA sponsored a 2040 Vision study (which appeared in 2018) to define the potential 25-year future state required for integrated multiscale modeling of materials and systems (e.g., load-bearing structures) to accelerate the pace and reduce the expense of innovation in future aerospace and aeronautical systems. The study envisions a cyber-physical-social ecosystem comprised of experimentally verified and validated (V & V) computational models, tools, and techniques, along with the associated digital tapestry, that impacts the entire supply chain to enable cost-effective, rapid, and revolutionary design of “fit-for-purpose” materials, components, and systems. Consequently, the development of a robust information management system that incorporates (across the full life cycle) both experimental (real data) and virtual data resulting from the application of various simulation tools (at single or multiple length scales), therefore enabling the virtual design and optimization of materials throughout their processing – internal structure – property – performance envelope, has become critical. This need is also fueled by the demands for higher efficiency in material testing; consistency, quality, and traceability of data; product design; engineering analysis; as well as control of access to proprietary or sensitive information. This is particularly true when attempting to merge ICME practices with recent additive manufacturing technology which will enable production of the resulting 2040 Vision material and structural designs. At NASA Glenn Research Center we are exploring the future of material science through the use of novel characterization methodologies, high performance computing, and recently an emphasis on integrated computational materials engineering (ICME). Herein, recent efforts to incorporate an Application Table within NASA Glenn Research Center’s ICME Granta MI database is presented. The goal is to provide a place where material and structural application information/requirements can be linked so as to marry the “design the-material” and the “design-with-material” paradigms and thereby enable application-driven design and optimization of materials and structures by providing a central location that links material processing at various length scales to the application’s performance requirements. This paper discusses the specifics of this Application Table as well as best practices and key principles for the development of a robust materials information management system to enable the 2040 Vision integrated materials and structures ecosystem. Furthermore, it presents the intended role of the Application Table in the future of ICME design of “fit-for-purpose” materials, showing the need for a well-established framework that can successfully bridge the gap between the design “the material” and design “with-the-material” paradigms.

Materials↗

NASA NTRSDate not supplied

Application Table: A Bridge Connecting the Designing “With-the-Material” and “the-Material”

Materials↗

DOE OSTI2024

Dynamics of hydrogen–ammonia–natural gas lean-premixed high-pressure flames

The influence of fuel composition on self-excited combustion instabilities in a high-pressure combustor operated with ammonia, hydrogen, and natural gas fuels is characterized with high-frequency pressure measurements and imaging of the flame structure. A micromix multi-stage injector with 19 elements is used to introduce the fuel blend premixed with heated air into an optically accessible combustor operated at ~1.1 MPa. As hydrogen is substituted for natural gas, longitudinal thermoacoustic instabilities are observed in the combustor with pressure fluctuation amplitudes as large as 8% of the mean chamber value. In the absence of natural gas, limit-cycle instability magnitude is largely insensitive to ammonia addition. However, fuel compositions with > 20% natural gas result in positive correlation between instability amplitude and ammonia concentration. Spatial distribution of heat release in the combustor evaluated from OH* chemiluminescence imaging reveals axial growth in the regions of heat release fluctuation as hydrogen decreases, thus correlating flame length to instability amplitude. Distinct transitions from the first harmonic of the fundamental longitudinal acoustic mode (~1100 Hz) to the fundamental mode (~550 Hz) are observed with root mean square pressure fluctuations exceeding 7% of the mean chamber value. Here, these cases correspond to hydrogen mole fractions ≤ 50%. Analysis of the phase relationship between pressure fluctuations upstream and downstream of the flame zone indicates acoustic coupling of the injector as a key contributor to instability growth.

03 NATURAL GAS↗

DOE OSTI2024

Understanding the ignition process and flame structure of conventional and oxygenated fuels under engine relevant conditions – An optical study

Renewably generated synthetic fuels such as poly-oxymethylene ethers (OME) have a significant potential to effectively break the soot-NOX trade-off in compression ignition engines by using exhaust gas recirculation (EGR) to maintain low nitrogen oxide (NOX) emissions while maintaining good efficiency and simultaneously contributing to circular carbon economy. However, owing to the fundamental differences in properties of OME when compared to fossil-based diesel fuels, it is critical to fully understand its ignition and combustion phenomenology to take advantage of this fuel to its utmost potential. In this context, this work outlines the results of a systematic experimental study performed in a heavy-duty, single-cylinder, optical engine probing the spatial and temporal progression of fuel decomposition and ignition behavior of OME when compared to n-dodecane, a diesel-fuel surrogate. Thermodynamic analysis and optical diagnostics techniques including simultaneous HCHO-PLIF and OH-PLIF complemented by high-speed OH* chemiluminescence were employed along with parametric sweeps of intake temperature and EGR dilution rates. OME does not exhibit any observable low temperature heat release irrespective of the ambient oxygen concentration. Differences in the observed diffusive flame structure such as longer flame lift-off length, less pronounced combustion recession, faster premixed burn at ignition (“volumetric” ignition), non-sooting behavior suggest that the inherent presence of fuel-bound oxygen in OME can skew the air-fuel ratio (AFR) distribution within the jet thereby reducing the reliance of combustion on mixing and air entrainment. This leads to rapid late-cycle oxidation leading to shorter combustion duration and favorable combustion phasing. Results also suggest that OME exhibits relatively weak negative temperature coefficient (NTC) behavior, however, the OME fuel-decomposition kinetic-pathways produce significant concentration of HCHO, which might be erroneously interpreted as a product of cool-flames.

Air-fuel ratio↗

NASA NTRS2005

Studies of Operating Frequency Effects On Ejector-based Thrust Augmentation in a Pulse Detonation Engine

Studies were performed in order to characterize the thrust augmentation potential of an ejector in a Pulse Detonation Engine application. A 49-mm diameter tube of 0.914-m length was constructed with one open end and one closed end. Ethylene, oxygen, and nitrogen were introduced into the tube at the closed end through the implementation of a fast mixing injector. The tube was completely filled with a stoichiometric mixture containing a one to one molar ratio of nitrogen to oxygen. Ethylene was selected as the fuel due to its detonation sensitivity and the molar ratio of the oxidizer was chosen for heat transfer purposes. Detonations were initiated in the tube through the use of a spark ignition system. The PDE was operated in a multi-cycle mode at frequencies ranging from 20-Hz to 50-Hz. Baseline thrust measurements with no ejector present were performed while operating the engine at various frequencies and compared to theoretical estimates. The baseline values were observed to agree with the theoretical model at low operating frequencies and proved to be increasingly lower than the predicted values as the operating frequency was increased. The baseline thrust measurements were observed to agree within 15 percent of the model for all operating frequencies. A straight 152-mm diameter ejector was installed and thrust augmentation percentages were measured. The length of the ejector was varied while the overlap percentage (percent of the ejector length which overlapped the tube) was maintained at 25 percent for all tests. In addition, the effect of ejector inlet geometry was investigated by comparing results with a straight inlet to those of a 38-mm inlet diameter. The thrust augmentation of the straight inlet ejector proved to be independent of engine operating frequency, augmenting thrust by 40 percent for the 0.914-m length ejector. In contrast, the rounded lip ejector of the same length seemed to be highly dependent on the engine operating frequency. An optimum operating frequency observed with the rounded inlet occurred at an operating frequency of 30-Hz, resulting in thrust augmentation percentages greater than 100 percent. The effect that the engine operating frequency had on thrust augmentation levels attained with an ejector was characterized and optimum performance parameters were established. Insight into the frequency dependent nature of the ejector performance was pursued. Suggestions for future experiments which are needed to fully understand the means in which thrust augmentation is achieved in a PDE-ejector configuration were noted.

Landry, K.↗

DOE OSTI2020

Plane-Strain Tension Testing of ATF FeCrAl Cladding (Progress Report)

Performance of advanced accident-tolerant fuel (ATF) claddings must be assessed under all relevant scenarios, including normal and off-normal operating conditions, as well as during a reactivity-initiated accident (RIA). During RIA, the fuel pellet may expand and cause significant loads on cladding, a condition known as pellet cladding mechanical interaction (PCMI), which may even lead to cladding failure. This report describes the fiscal year (FY) 2020 research activities and results from the development of separate-effects testing for ATF cladding candidate iron-chromium-aluminum (FeCrAl) tube specimens under loading conditions expected during RIA/PCMI events. To assess material performance under PCMI, a high strain rate burst test, often termed the modified burst test (MBT), is commonly employed. However, execution of such a test in a hot cell requires significant research. To overcome the complexities of performing MBTs in a hot-cell environment on irradiated samples, a plane-strain tension (PST) test was proposed by several authors as an alternative approach for PCMI testing. A new fixture was developed so that PST specimens could be tested using a more accommodating design for hot-cell manipulators. This report presents the PST fixture design, evaluates the possibility of modifying the specimen geometry, and discusses experimental results with unirradiated Al 6061 and FeCrAl tubes at various lengths. Furthermore, this report discusses the relevance and compatibility of the PST results to RIA scenarios and compares the PST and MBT results.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Bridging the length scales on mechanical property evaluation (Final Report)

The development of small-scale mechanical testing in combination with microstructural investigation is of great interest to the nuclear materials community for both materials development and monitoring applications. Dramatically reducing the sample sizes to reduce radioactivity and obtaining mechanical properties of irradiated samples is truly intriguing. Moreover, such studies promise a range of benefits including cost reduction, fundamental insight in structure-property relationships, increased statistics on less sample material, and reinvestigation of prior irradiated and tested reactor samples while simultaneously enabling the generation of mechanical test data on ion beam irradiated materials with limited penetration depths. Small scale materials testing on sub-sized samples has been studied for several decades, though it has only been after the development of micro-testing based on Focused Ion Beam (FIB) sample manufacturing in that orders of magnitude smaller samples could really be investigated in a quantitative manner. In recent years, small scale mechanical testing techniques at a number of length scales has been developed for both unirradiated and irradiated (ion and neutron) materials. Technological advances made in this field have enabled ex-situ and in-situ transmission electron microscopy (TEM) and scanning electron microscopy (SEM) examination, thus leading to more accurate measurements as well as additional mechanistic information. A recent review of the benefits of these techniques show that these techniques are at a stage to tackle multi-scale ranges of materials investigations and can be utilized to obtain fundamental science-based understanding of nuclear materials. Considering the tremendous advances made, one can see how small-scale mechanical testing techniques combined with modeling can enable true small scale to bulk scale mechanical property correlations. However, for the engineering community to adapt this approach fully, one needs to demonstrate that a) that these techniques can produce results with high fidelity and reproducibility, b) generate engineering stress-strain data that one can utilize to understand bulk behavior, and c) generate new insight into relevant phenomena fostering the true understanding of radiation damage and microstructure in materials for nuclear applications. It is the objective of this proposal to bridge the length scale between macro- and micro- scale mechanical testing of unirradiated and irradiated materials. This involves the development and demonstration of procedures for multi-scale mechanical testing that enable high fidelity reproducibility of data and the generation bulk property data from small-scale mechanical tests. Through this, the proposal aims to enhance the confidence in the obtained data at the smaller length scales and enhance the insight provided from these techniques for bulk scale applications on both unirradiated and irradiated materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2002

Analysis of the Magneto-Hydrodynamic (MHD) Energy Bypass Engine for High-Speed Air-Breathing Propulsion

The performance of the MHD energy bypass air-breathing engine for high-speed propulsion is analyzed in this investigation. This engine is a specific type of the general class of inverse cycle engines. In this paper, the general relationship between engine performance (specific impulse and specific thrust) and the overall total pressure ratio through an engine (from inlet plane to exit plane) is first developed and illustrated. Engines with large total pressure decreases, regardless of cause or source, are seen to have exponentially decreasing performance. The ideal inverse cycle engine (of which the MHD engine is a sub-set) is then demonstrated to have a significant total pressure decrease across the engine; this total pressure decrease is cycle-driven, degrades rapidly with energy bypass ratio, and is independent of any irreversibility. The ideal MHD engine (inverse cycle engine with no irreversibility other than that inherent in the MHD work interaction processes) is next examined and is seen to have an additional large total pressure decrease due to MHD-generated irreversibility in the decelerator and the accelerator. This irreversibility mainly occurs in the deceleration process. Both inherent total pressure losses (inverse cycle and MHD irreversibility) result in a significant narrowing of the performance capability of the MHD bypass engine. The fundamental characteristics of MHD flow acceleration and flow deceleration from the standpoint of irreversibility and second-law constraints are next examined in order to clarify issues regarding flow losses and parameter selection in the MM modules. Severe constraints are seen to exist in the decelerator in terms of allowable deceleration Mach numbers and volumetric (length) required for meaningful energy bypass (work interaction). Considerable difficulties are also encountered and discussed due to thermal/work choking phenomena associated with the deceleration process. Lastly, full engine simulations utilizing inlet shock systems, finite-rate chemistry, wall cooling with thermally balanced engine (fuel heat sink), fuel injection and mixing, friction, etc. are shown and discussed for both the MHD engine and the conventional scramjet. The MHD bypass engine has significantly lower performance in all categories across the Mach number range (8 to 12.2). The lower performance is attributed to the combined effects of 1) additional irreversibility and cooling requirements associated with the MHD components and 2) the total pressure decrease associated with the inverse cycle itself.

Riggins, David W.↗

DOE OSTI2021

Measured Thermal and Fast Neutron Fluence Rates for aLEU Holders During Cycle 169A

This report contains the thermal (2200 mis) and fast (E> IMeV) neutron fluence rate data for the aLEU holders located in core for ATR Cycle 169A which were measured by the Radiation Measurements Laboratory (RML) as requested by the Power Reactor Programs (ATR Experiments) Radiation Measurements Work Order. This report contains measurements of the fluence rates corresponding to the particular elevations relative to the 80-ft. core elevation. The data in this report consist of (1) a table of the ATR power history and distribution, (2) a hard copy listing of all thermal and fast neutron fluence rates, and (3) plots of both the thermal and fast neutron fluence rates. All "BR" holder monitor wires for this cycle are 56.375 inches long. This length allows measurements from 31.17 inches above core midplane to 19.81 inches below core midplane. The distance from the end of the wires to the first count position was 4.25 inches for all wires counted from this cycle.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Measured Thermal and Fact Neutron Fluence Rates for AFC Holders During Cycle 169A

This report contains the thermal (2200 m/s) and fast (E>1MeV) neutron fluence rate data for the AFC holders located in core for ATR Cycle 169A which were measured by the Radiation Measurements Laboratory (RML) as requested by the Power Reactor Programs (ATR Experiments) Radiation Measurements Work Order. This report contains measurements of the fluence rates corresponding to the particular elevations relative to the 80-ft. core elevation. The data in this report consist of (1) a table of the ATR power history and distribution, (2) a hard copy listing of all thermal and fast neutron fluence rates, and (3) plots of both the thermal and fast neutron fluence rates. All "BR" holder monitor wires for this cycle are 56.375 inches long. This length allows measurements from 31.17 inches above core midplane to 19.81 inches below core midplane. The distance from the end of the wires to the first count position was 4.25 inches for all wires counted from this cycle.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1951

Combustion Instability in an Acid-Heptane Rocket with a Pressurized-Gas Propellant Pumping System

Results of experimental measurements of low-frequency combustion instability of a 300-pound thrust acid-heptane rocket engine were compared to the trends predicted by an analysis of combustion instability in a rocket engine with a pressurized-gas propellant pumping system. The simplified analysis, which assumes a monopropellant model, was based on the concept of a combustion the delay occurring from the moment of propellant injection to the moment of propellant combustion. This combustion time delay was experimentally measured; the experimental values were of approximately half the magnitude predicted by the analysis. The pressure-fluctuation frequency for a rocket engine with a characteristic length of 100 inches and operated at a combustion-chamber pressure of 280 pounds per square inch absolute was 38 cycles per second; the analysis indicated. a frequency of 37 cycles per second. Increasing combustion-chamber characteristic length decreased the pressure-fluctuation frequency, in conformity to the analysis. Increasing the chamber operating pressure or increasing the injector pressure drop increased the frequency. These latter two effects are contrary to the analysis; the discrepancies are attributed to the conflict between the assumptions made to simplify the analysis and the experimental conditions. Oxidant-fuel ratio had no apparent effect on the experimentally measured pressure-fluctuation frequency for acid-heptane ratios from 3.0 to 7.0. The frequencies decreased with increased amplitude of the combustion-chamber pressure variations. The analysis indicated that if the combustion time delay were sufficiently short, low-frequency combustion instability would be eliminated.

Tischler, Adelbert O.↗

DOE OSTI2020

Mapping of Heterogeneous Catalyst Degradation in Polymer Electrolyte Fuel Cells

Pt catalysts in polymer electrolyte fuel cells degrade heterogeneously as the catalyst particles are exposed to local variations throughout the catalyst layer during operation. State-of-the-art analytical techniques for studying degradation of Pt catalysts do not possess fine spatial resolution to elucidate such non-uniform degradation behavior at a large electrode level. A new methodology is developed to spatially resolve and quantify the heterogeneous Pt catalyst degradation over a large area (several cm ) of aged MEAs based on synchrotron X-ray microdiffraction. PEFC single cells are aged using voltage cycling as an accelerated stress test and the degradation heterogeneity at a micrometer length scale is visualized by mapping Pt catalyst particle size after voltage cycling. It is demonstrated in detail that the Pt catalyst particle size growth is non-uniform and follows the flow field geometry. The Pt particle size growth is greater in the area under the flow field land, while it is minimal in the area under the flow field channel. Additional non-uniformity is observed with the Pt particle size increasing more rapidly at the air outlet area than the Pt particle size at the inlet area.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Micro-cantilever beam experiments and modeling in porous polycrystalline UO 2

Understanding the impact of microstructure on the thermo-mechanical behavior of oxide nuclear fuels is vital to predicting their performance through multiscale models. Evaluating the mechanical properties at the sub-grain length scale is key to developing these multiscale models. In this work, 3D finite element (FE) models were constructed to simulate the micrometer-scale bending of micro-cantilever beams fabricated using porous polycrystalline uranium dioxide (UO 2 ) and tested at room temperature. Here, the results showed that the porosity and elastic anisotropy of individual grains can play a significant role in determining the effective mechanical properties of the material deduced from the tests. Specifically, the porosity had a non-negligible effect, given that the pore size was of the same order of magnitude as the dimensions of the micro-beams. Correlations between load-deflection data, pore location, and elastic properties (effective Young's modulus) were investigated using UO 2 micro-beam FE models, where pore clusters were included and placed at different locations along the length of the beam. Results indicated that the presence of pore clusters near the substrate, i.e., the clamp of the micro-cantilever beam, has the strongest effect on the load-deflection behavior, with the porosity leading to a reduction of stiffness that is the largest for any location of the pore clusters. Furthermore, it was also found that pore clusters located towards the middle of the span and close to the end of the beam have a comparatively small effect on the load-deflection behavior. Therefore, it is concluded that accurate estimates of Young's modulus can be obtained from micro-cantilever experiments after accounting for porosity on the one third of the beam length close to the clamp. This, in turn, provides an avenue to improve microscale experiments and their analysis in porous, anisotropic elastic materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Resolved Resonance Evaluation for Neutron Interactions with 103 Rh up to 8 keV

A neutron cross-section evaluation for the n + 103 Rh reaction in the resolved resonance region was carried out in the energy range 10−5 eV to 8 keV encompassing thermal energy at 0.0253 eV. The scope of this work is to generate resonance parameters and resonance parameter covariances based on the Reich-Moore reduced R-matrix formalism using the code SAMMY. Some features of the new evaluation are the inclusion of high-resolution capture data in the SAMMY evaluation process and the extension of the resolved resonance range from 4 to 8 keV. Furthermore, the evaluation employs more accurate resonance parameter representation by exploring the use of the LRF = 7 ENDF feature and also the use of the LCOMP = 2 compact format for resonance parameter covariance representation. Included in the SAMMY evaluation are transmission data, capture cross-section data, and neutron scattering length information. Thermal cross-section values listed in the literature, as well as capture resonance integrals, were also incorporated into the evaluation process.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Update on the Investigation of Commercial Drying Cycles Using the Advanced Drying Cycle Simulator

The purpose of this report is to document updates on the apparatus to simulate commercial vacuum drying procedures at the Nuclear Energy Work Complex at Sandia National Laboratories. Validation of the extent of water removal in a dry spent nuclear fuel storage system based on drying procedures used at nuclear power plants is needed to close existing technical gaps. Operational conditions leading to incomplete drying may have potential impacts on the fuel, cladding, and other components in the system during subsequent storage and disposal. A general lack of data suitable for model validation of commercial nuclear canister drying processes necessitates well-designed investigations of drying process efficacy and water retention. Scaled tests that incorporate relevant physics and well-controlled boundary conditions are essential to provide insight and guidance to the simulation of prototypic systems undergoing drying processes. This report documents a new test apparatus, the Advanced Drying Cycle Simulator (ADCS). This apparatus was built to simulate commercial drying procedures and quantify the amount of residual water remaining in a pressurized water reactor (PWR) fuel assembly after drying. The ADCS was constructed with a prototypic 17×17 PWR fuel skeleton and waterproof heater rods to simulate decay heat. These waterproof heaters are the next generation design to heater rods developed and tested at Sandia National Laboratories in FY20. This report describes the ADCS vessel build that was completed late in FY22, including the receipt of the prototypic length waterproof heater rods and construction of the fuel basket and the pressure vessel components. In addition, installations of thermocouples, emissivity coupons, pressure and vacuum lines, pressure transducers, and electrical connections were completed. Preliminary power functionality testing was conducted to demonstrate the capabilities of the ADCS. In FY23, a test plan for the ADCS will be developed to implement a drying procedure based on measurements from the process used for the High Burnup Demonstration Project. While applying power to the simulated fuel rods, this procedure is expected to consist of filling the ADCS vessel with water, draining the water with applied pressure and multiple helium blowdowns, evacuating additional water with a vacuum drying sequence at successively lower pressures, and backfilling the vessel with helium. Additional investigations are expected to feature failed fuel rod simulators with engineered cladding defects and guide tubes with obstructed dashpots to challenge the drying system with multiple water retention sites.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Deuterium Permeation Through a Self-Supported Palladium-Silver Membrane in Helium Gas Mixtures

Palladium membranes and membrane reactors can separate and purify tritium from impurities in the plasma exhaust processing system for the fusion energy fuel cycle. Membranes can also act as a continuous separation method to remove tritium from helium streams in the breeder blanket tritium extraction system, such as from the purge gas of solid breeders. To investigate the potential of these membranes for these applications, we performed a deuterium permeation campaign with a self-supported palladium-silver (Pd-25Ag wt%) tube of 0.15 m length, 76 µ m wall thickness, and 3.0 mm inner diameter. A gas mixture of 3.95% D 2 and a balance of He was delivered to the inside of the tube and D permeated radially outwards through the membrane into a vacuum chamber. Permeation experiments were conducted at 300 ° C, 350 ° C, 400° C, and 450°C, from 100 to 1000 sccm total flow rate, and with total pressures of 90, 150, 190, and 250 kPa. Further, deuterium permeation was consistently lower than predicted from diffusion-limited permeation models, thus we developed a transport model that included gas-phase mass transfer and surface reactions to model experimental results. The dissociation constant was optimized to fit the developed model to experimental data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Metabolic engineering of β-oxidation to leverage thioesterases for production of 2-heptanone, 2-nonanone and 2-undecanone

Medium-chain length methyl ketones are potential blending fuels due to their cetane numbers and low melting temperatures. Biomanufacturing offers the potential to produce these molecules from renewable resources such as lignocellulosic biomass. Here, we designed and tested metabolic pathways in Escherichia coli to specifically produce 2-heptanone, 2-nonanone and 2-undecanone. We achieved substantial production of each ketone by introducing chain-length specific acyl-ACP thioesterases, blocking the β-oxidation cycle at an advantageous reaction, and introducing active β-ketoacyl-CoA thioesterases. Using a bioprospecting approach, we identified fifteen homologs of E. coli β-ketoacyl-CoA thioesterase (FadM) and evaluated the in vivo activity of each against various chain length substrates. The FadM variant from Providencia sneebia produced the most 2-heptanone, 2-nonanone, and 2-undecanone, suggesting it has the highest activity on the corresponding β-ketoacyl-CoA substrates. We further tested enzyme variants, including acyl-CoA oxidases, thiolases, and bi-functional 3-hydroxyacyl-CoA dehydratases to maximize conversion of fatty acids to β-keto acyl-CoAs for 2-heptanone, 2-nonanone, and 2-undecanone production. In order to address the issue of product loss during fermentation, we applied a 20% (v/v) dodecane layer in the bioreactor and built an external water cooling condenser connecting to the bioreactor heat-transferring condenser coupling to the condenser. Finally, using these modifications, we were able to generate up to 4.4 g/L total medium-chain length methyl ketones.

2-Heptanone↗

DOE OSTI2025

Investigation of the iodate sorption mechanism by CoAl LDH through experiments and ab initio molecular dynamics simulations

Radioiodine released during the nuclear-fuel cycle constitutes a persistent radiological hazard. In this study, the IO 3 – uptake mechanism of CoAl LDH was resolved by combining pH-controlled sorption experiments, synchrotron XAFS, and DFT-based AIMD simulations. At pH close to 6, approximately 90% of IO 3 – was removed, and the equilibrium distribution coefficient reached about 1.7 × 10 4 mL g –1 . EXAFS analysis indicated an average iodine–oxygen bond length of 1.81 Å and a coordination number near 3, with the fit R-factor equal to 0.002. The simulations faithfully reproduced the experimental spectrum and revealed transient proton hopping events that generated metastable I–O–H species inside the interlayer, thereby confirming nitrate-to-iodate exchange as the controlling capture pathway. Atomic density profiles and radial distribution functions further showed that IO 3 – adopt an end-on orientation perpendicular to the hydroxide sheets, while water molecules mediate proton migration without disturbing the host lattice. In conclusion, the integrated experimental–computational evidence demonstrates that CoAl LDH can rapidly and selectively sequester IO 3 – under near-neutral conditions, offering atomic scale guidance for the rational engineering of layered sorbents for advanced radioactive-waste treatment.

Kang, Jaehyuk [Jeju National Univ. (Korea, Republi↗