Results for “reaction time” — Page 12

NASA NTRS2017

Options and Uncertainties in Planetary Defense: Mission Planning and Vehicle Design for Flexible Response

This paper is part of an integrated study by NASA and the NNSA to quantitatively understand the response timeframe should a threatening Earth-impacting near-Earth object (NEO) be identified. The two realistic responses considered are the use of a spacecraft functioning as either a kinetic impactor or a nuclear explosive carrier to deflect the approaching NEO. The choice depends on the NEO size and mass, the available response time prior to Earth impact, and the various uncertainties. Whenever practical, the kinetic impactor is the preferred approach, but various factors, such as large uncertainties or short available response time, reduce the kinetic impactor's suitability and, ultimately, eliminate its sufficiency. Herein we examine response time and the activities that occur between the time when an NEO is recognized as being a sufficient threat to require a deflection and the time when the deflection impulse is applied to the NEO. To use a kinetic impactor for successful deflection of an NEO, it is essential to minimize the reaction time and maximize the time available for the impulse delivered to the NEO by the kinetic impactor to integrate forward in time to the eventual deflection of the NEO away from Earth impact. To shorten the response time, we develop tools to survey the profile of needed spacecraft launches and the possible mission payloads. We further present a vehicle design capable of either serving as a kinetic impactor, or, if the need arises, serving as a system to transport a nuclear explosive to the NEO. These results are generated by analyzing a specific case study in which the simulated Earth-impacting NEO is modeled very closely after the real NEO known as 101955 Bennu (1999 RQ36). Bennu was selected for our case study in part because it is the best-studied of the known NEOs. It is also the destination of NASA's OSIRIS-REx sample return mission, which is, at the time of this writing, enroute to Bennu following a September 2016 launch.

Brent W. Barbee↗

NASA NTRS1972

Study of excitation transfer in a flowing helium afterglow pumped with a tuneable dye laser. 1: Measurement of the rate coefficient for selected quenching reactions involving he(5 3P)

A system is described for the measurement of excited state reaction times in the nanosecond range. A flowing afterglow produces large populations of chemically unstable species, and a pulsed, tuneable dye laser is used to selectively pump these into the reacting excited state. The transient fluorescence from the populations of reactants and end products is used to determine reaction lifetimes and yields. This radiatron is collected with a photon counting system which logs arrival times of spectrally dispersed photons with 10 nanosecond resolution.

Collins, C. B.↗

NASA NTRS1986

On the selection and evaluation of visual display symbology Factors influencing search and identification times

Three single-target visual search tasks were used to evaluate a set of cathode-ray tube (CRT) symbols for a helicopter situation display. The search tasks were representative of the information extraction required in practice, and reaction time was used to measure the efficiency with which symbols could be located and identified. Familiar numeric symbols were responded to more quickly than graphic symbols. The addition of modifier symbols, such as a nearby flashing dot or surrounding square, had a greater disruptive effect on the graphic symbols than did the numeric characters. The results suggest that a symbol set is, in some respects, like a list that must be learned. Factors that affect the time to identify items in a memory task, such as familiarity and visual discriminability, also affect the time to identify symbols. This analogy has broad implications for the design of symbol sets. An attempt was made to model information access with this class of display.

Remington, Roger↗

DOE OSTI2019

Kinetics of Co-Mingled 99 Tc and Cr Removal during Mineral Transformation of Ferrous Hydroxide

In this work, four simulated waste streams relevant to the vitrification of Hanford nuclear waste were studied to evaluate the removal kinetics of technetium-99 (Tc) and co-mingled Cr(VI) during treatment with solid ferrous hydroxide (Fe(OH) 2 (s)). Simulants treated with Fe(OH) 2 (s) were reacted for 24 h and sub-sampled periodically to monitor Tc and Cr removal. Solution sample analysis during the reaction was coupled with solid phase characterization, for example, X-ray absorption spectroscopy (XAS) and X-ray diffraction (XRD), to establish influence of the solid phase product on Tc and Cr removal rates. Based on these results, the majority of Tc and Cr removal occurs within the first 5 min of simulant contact with Fe(OH) 2 (s). However, the order in which Tc and Cr are completely removed from each simulant depends on the simulant chemistry, the preferred reduction pathway, and the solid phase product, for example, magnetite (Fe 3 O 4 ) versus goethite (α-FeOOH). Low pH and low Cr concentrations favor rapid Tc removal, with XRD and XAS confirming that Fe 3 O 4 readily incorporates reduced Tc(IV) into its structure. High pH, high Cr concentrations, and the presence of other co-mingled constituents favor heterogeneous removal of Tc early in the reaction (<1 h) with removal rates often faster than those determined for Cr. At reaction times of >1 h, Tc removal slows as homogeneous removal of Cr begins to dominate, concurrent with an increase in the formation of FeOOH as the solid phase reaction product. These results suggest that for complex, high pH waste streams, Tc removal within the first hour after Fe(OH) 2 (s) treatment is necessary for complete Tc reduction and improved mineral immobilization.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1984

A comprehensive model to determine the effects of temperature and species fluctuations on reaction rates in turbulent reaction flows

The use of silane (SiH4) as an effective ignitor and flame stabilizing pilot fuel is well documented. A reliable chemical kinetic mechanism for prediction of its behavior at the conditions encountered in the combustor of a SCRAMJET engine was calculated. The effects of hydrogen addition on hydrocarbon ignition and flame stabilization as a means for reduction of lengthy ignition delays and reaction times were studied. The ranges of applicability of chemical kinetic models of hydrogen-air combustors were also investigated. The CHARNAL computer code was applied to the turbulent reaction rate modeling.

Magnotti, F.↗

NASA NTRSDate not supplied

Flight Deck Design of a Hybrid Turbine/Electric Passenger Aircraft

NASA is exploring the development of a 180-passenger subsonic single engine aft turbine aircraft, The aft turbine provides electric power in a hybrid design to wing mounted electric engines, creating a highly efficient, high-bypass-ratio fan equivalent. The SUbsonic Single Aft eNgine (SUSAN) aircraft is being developed as a sustainable subsonic regional aircraft that seeks to reduce emission levels by 50% in the next few decades. Pilot-in-the-loop studies were conducted at the NASA Langley Research Center in Hampton, Virginia, to explore the flight deck design for the hybrid electric aircraft. Following modern trends in commercial aircraft flight decks with full time augmented controls and a quiet and dark philosophy, single throttle and simplified engine displays were developed for the SUSAN aircraft. The aircraft includes a single aft mounted turbine engine and 16 wing mounted electric fans. The final design was developed from feedback received during an earlier pilot-in-the-loop study where one, two, and three throttles were tested in standard airline operations, including various failures of the turbine and electric engines. Current flight deck designs normally provide control inceptors for each propulsion engine and an engine display for all primary aircraft engine parameters. With full time augmentation expected, a single throttle control with autothrottle always engaged, even during failures, is desired. Augmentation of flight controls using distributed thrust also requires full time control of the electric engines using automation. Additionally, electric engine thrust is augmented during climb based on battery state of charge. Thrust augmentation changes faster than human reaction time and therefore requires full-time automation. A pilot-in-the-loop study was conducted at the NASA Langley Research Center in Hampton, Virginia, to test the final design of the single throttle with simplified engine displays. Fourteen airline pilots evaluated the single throttle and engine display concept. Electric engine failures included one, four symmetric, and eight non-symmetric electric engine failures. The turbine engine was evaluated for complete and partial failure during critical phases of flight to include takeoff as well as enroute. Unexpected go-arounds increase workload and require significant throttle manipulation. Go-arounds were included to ensure the single throttle was usable for all phases of flight. Failures during takeoff required a return to the departure field and failures enroute required a diversion except for one and four electric engine failures as these failures did not affect aircraft flyability or range. There are currently no Part 25 aircraft certified with hybrid systems or electric engines with batteries as emergency propulsion. For turbine engine failures in the SUSAN aircraft design, range is limited to 30 minutes at full power. Battery state of charge and battery health displays were developed and tested for usability and to determine how well they supported pilot decisions for alternate airports during emergency diversions. Novel displays using shape and color were developed to provide immediate feedback when state of charge became critical. This paper details the pilot study including pilot feedback supporting the potential for increased automation and a single throttle control. Detailed recommendations are provided for a novel single throttle control and additional pilot controls to support selection of engines during start, shutdown, and engine troubleshooting procedures. This design deviates significantly from current practice of providing throttles for each propulsion engine. Engine display recommendations are provided based on pilot feedback during a guided post-evaluation interview. Battery state of charge and battery health display recommendations were collected from all airline crews. The simplified engine displays design was rated excellent as measured with a usability scale. Quantitative metrics include airspeed tracking, time to complete checklists, time to make diversion decisions and the quality of the diversion decision. Recommendations for future studies are documented with supporting research and current observations about upcoming flight deck certifications.

autothrottle↗

NASA NTRSDate not supplied

Flight Deck Design of a Hybrid Turbine/Electric Passenger Aircraft

NASA is exploring the development of a 180-passenger subsonic single engine aft turbine aircraft, The aft turbine provides electric power in a hybrid design to wing mounted electric engines, creating a highly efficient, high-bypass-ratio fan equivalent. The SUbsonic Single Aft eNgine (SUSAN) aircraft is being developed as a sustainable subsonic regional aircraft that seeks to reduce emission levels by 50% in the next few decades. Pilot-in-the-loop studies were conducted at the NASA Langley Research Center in Hampton, Virginia, to explore the flight deck design for the hybrid electric aircraft. Following modern trends in commercial aircraft flight decks with full time augmented controls and a quiet and dark philosophy, single throttle and simplified engine displays were developed for the SUSAN aircraft. The aircraft includes a single aft mounted turbine engine and 16 wing mounted electric fans. The final design was developed from feedback received during an earlier pilot-in-the-loop study where one, two, and three throttles were tested in standard airline operations, including various failures of the turbine and electric engines. Current flight deck designs normally provide control inceptors for each propulsion engine and an engine display for all primary aircraft engine parameters. With full time augmentation expected, a single throttle control with autothrottle always engaged, even during failures, is desired. Augmentation of flight controls using distributed thrust also requires full time control of the electric engines using automation. Additionally, electric engine thrust is augmented during climb based on battery state of charge. Thrust augmentation changes faster than human reaction time and therefore requires full-time automation. A pilot-in-the-loop study was conducted at the NASA Langley Research Center in Hampton, Virginia, to test the final design of the single throttle with simplified engine displays. Fourteen airline pilots evaluated the single throttle and engine display concept. Electric engine failures included one, four symmetric, and eight non-symmetric electric engine failures. The turbine engine was evaluated for complete and partial failure during critical phases of flight to include takeoff as well as enroute. Unexpected go-arounds increase workload and require significant throttle manipulation. Go-arounds were included to ensure the single throttle was usable for all phases of flight. Failures during takeoff required a return to the departure field and failures enroute required a diversion except for one and four electric engine failures as these failures did not affect aircraft flyability or range. There are currently no Part 25 aircraft certified with hybrid systems or electric engines with batteries as emergency propulsion. For turbine engine failures in the SUSAN aircraft design, range is limited to 30 minutes at full power. Battery state of charge and battery health displays were developed and tested for usability and to determine how well they supported pilot decisions for alternate airports during emergency diversions. Novel displays using shape and color were developed to provide immediate feedback when state of charge became critical. This paper details the pilot study including pilot feedback supporting the potential for increased automation and a single throttle control. Detailed recommendations are provided for a novel single throttle control and additional pilot controls to support selection of engines during start, shutdown, and engine troubleshooting procedures. This design deviates significantly from current practice of providing throttles for each propulsion engine. Engine display recommendations are provided based on pilot feedback during a guided post-evaluation interview. Battery state of charge and battery health display recommendations were collected from all airline crews. The simplified engine displays design was rated excellent as measured with a usability scale. Quantitative metrics include airspeed tracking, time to complete checklists, time to make diversion decisions and the quality of the diversion decision. Recommendations for future studies are documented with supporting research and current observations about upcoming flight deck certifications.

autothrottle↗

DOE OSTI2024

Metal-Catalyzed Thermo-Catalytic Decomposition and Continuous Catalyst Generation

In this study, metal dusting is utilized to initiate a two-stage thermo-catalytic decomposition (TCD) process. Stage 1 starts with metal-catalyzed TCD, and in stage 2 the metal-catalyzed carbon catalyzes additional TCD. TEM is presented of the early- versus late-stage TCD to qualitatively illustrate the second-stage TCD by the metal-catalyzed carbons. Corresponding SEM illustrates differences in growth type and surface density between early versus late reaction times, with backscattered imaging differentiating the first- versus second-stage TCD. TGA supports the microscopic inference of a second carbon phase by the presence of an early (low-temperature) reaction peak, characteristic of low-structure or disordered carbon as the second-stage TCD carbon. Raman analysis confirms that the second-stage carbon deposit is more disordered and unstructured, especially at 1000 °C, supported by the ID/IG and La value changes from 0.068 to 0.936 and 65 nm to 4.7 nm, respectively. To further confirm second-stage TCD occurrence upon pre-catalyzed carbons, two carbon blacks are tested. Exposing a combination of edge and basal or exclusively basal sites for the graphitized form, they afford a direct comparison of TCD carbon nanostructure dependence upon the initial carbon catalyst nanostructure. Pre-oxidation of the stainless-steel wool (SSW) prior to TCD is advantageous, accelerating TCD rates and increasing carbon yield relative to the nascent SSW for an equivalent reaction duration.

Chemistry↗

NASA NTRS2010

Experimental Study of Abiotic Organic Synthesis at High Temperature and Pressure Conditions: Carbon Isotope and Mineral Surface Characterizations

Abiotic organic synthesis processes have been proposed as potential mechanisms for methane generation in subseafloor hydrothermal systems on Earth, and on other planets. To better understand the detailed reaction pathways and carbon isotope fractionations in this process under a wide range of physical and chemical conditions, hydrothermal experiments at high temperature (750 C) and pressure (0.55 GPa) were performed using piston cylinder apparatus. Formic acid was used as the source of CO2 and H2, and magnetite was the mineral catalyst. The chemical and carbon isotopic compositions of dissolved organic products were determined by GC-C-MS-IRMS, while organic intermediaries on the mineral catalyst were characterized by Pyrolysis-GC-MS. Among experimental products, dissolved CO2 was the dominant carbon species with a relative abundance of 88 mol%. Dissolved CH4 and C2H6 were also identified with a mole ratio of CH4 over C2H6 of 15:1. No dissolved CO was detected in the experiment, which might be attributable to the loss of H2 through the Au capsule used in the experiments at high temperature and pressure conditions and corresponding conversion of CO to CO2 by the water-gas shift reaction. Carbon isotope results showed that the 13C values of CH4 and C2H6 were -50.3% and -39.3% (V-PDB), respectively. CO2 derived from decarboxylation of formic acid had a (sigma)C-13 value of -19.2%, which was 3.2% heavier than its source, formic acid. The (sigma)C-13 difference between CO2 and CH4 was 31.1%, which was higher than the value of 9.4% calculated from theoretical isotopic equilibrium predictions at experimental conditions, suggesting the presence of a kinetic isotope effect. This number was also higher than the values (4.6 to 27.1%) observed in similar experiments previously performed at 400 C and 50 MPa with longer reaction times. CH4 is 11.0% less enriched in C-13 than C2H6. Alcohols were observed as carbon compounds on magnetite surfaces by Pyrolysis-GC-MS, which confirms the hypothesis regarding the reaction pathways of hydrothermal abiotic organic synthesis proposed by Fu et al. (2007, 2008). In this proposed pathway, hydroxymethylene (-CHOH) groups serve as organic intermediaries on mineral surfaces while dissolved H2 serves as a chain terminator/breaker to generate short chain hydrocarbons and oxygenated compounds. This pathway is different from the carbide polymerization theory of Fischer- Tropsch-type (FTT) synthesis in a gas phase. The observed increase of (sigma)C-13 values of C1 and C2 alkanes with carbon number in our hydrothermal experiments can be readily interpreted by hydroxymethylene pathway, and might be used to differentiate between hydroxymethylene and carbide polymerization pathways. Carbon isotope analysis of alcohols on mineral catalyst surfaces is under way to provide further constraints on formation of organic compounds by FTT in hydrothermal systems.

Fu, Qi↗

DOE OSTI2022

Solvent‐free enzymatic esterification of free fatty acids with glycerol for biodiesel application: Optimized using the Taguchi experimental method

Abstract Presence of free fatty acids along with glycerides poses a technical difficulty for biodiesel production. This work used a Taguchi L9 design to optimize the solvent‐free enzymatic process to result in the esterification of oleic acid with glycerol. Under optimal conditions the esterification reaction temperature of 60°C, enzyme dose of 5 wt%, glycerol: oleic acid molar ratio of 5:1, and reaction time of 3 h, a 75.235 ± 2.19% conversion of oleic acid to esters was achieved. With the addition of molecular sieves, the conversion increased to 86.73% ± 1.09%. However, using the parameters predicted by Taguchi design (60°C, 5 wt%, 5:1, and 4.5 h), 88.5% ± 1.11% of oleic acid could be converted to esters derivative. Diglycerides were the major product, and the reaction equilibrium was attained after 4 h. The immobilized enzyme could be used up to seven times with only a 10% reduction in the conversion. Thus, the process can efficiently reduce the free fatty acid content of oil to make it suitable for biodiesel production.

09 BIOMASS FUELS↗

DOE OSTI2022

Data for Solvent-Free Enzymatic Esterification of Free Fatty Acids with Glycerol for Biodiesel Application: Optimized Using the Taguchi Experimental Method

Presence of free fatty acids along with glycerides poses a technical difficulty for biodiesel production. This work used a Taguchi L9 design to optimize the solvent-free enzymatic process to result in the esterification of oleic acid with glycerol. Under optimal conditions the esterification reaction temperature of 60°C, enzyme dose of 5 wt%, glycerol: oleic acid molar ratio of 5:1, and reaction time of 3 h, a 75.235 ± 2.19% conversion of oleic acid to esters was achieved. With the addition of molecular sieves, the conversion increased to 86.73% ± 1.09%. However, using the parameters predicted by Taguchi design (60°C, 5 wt%, 5:1, and 4.5 h), 88.5% ± 1.11% of oleic acid could be converted to esters derivative. Diglycerides were the major product, and the reaction equilibrium was attained after 4 h. The immobilized enzyme could be used up to seven times with only a 10% reduction in the conversion. Thus, the process can efficiently reduce the free fatty acid content of oil to make it suitable for biodiesel production.

Conversion↗

DOE OSTI2024

Synthesis and characterization of photo-cross-linkable quince seed-based hydrogels for soft tissue engineering applications

The convenience, versatility, and biocompatibility of photocrosslinkable hydrogel precursors make them promising candidates for developing tissue engineering scaffolds. However, the current library of photosensitive materials is limited. This study reports, for the first time, the modification of quince seed mucilage (QS) with glycidyl methacrylate (GM), resulting in the synthesis of methacrylated QS (QSGM). The chemical composition and structure of QS were analyzed. The effects of reaction time, temperature, QS concentration, and GM/QS ratio on the degree of methacrylation, as well as the physicochemical, rheological, mechanical, and biological properties of the synthesized materials were explored. Chemical characterization using 1H NMR and FTIR confirmed the successful methacrylation of QS. Hydrogels fabricated from QSGMs at a 0.5 wt% concentration exhibited high swelling ratios of 320 to 580 g/g, and compressive strengths between 0.6 ± 0.1 and 1.2 ± 0.3 kPa. No significant changes in the rheological properties of hydrogel precursors were observed. Moreover, QSGM-based hydrogels supported cell encapsulation for 14 days with minimal cytotoxicity and immune cell activation. Finally, as a proof of concept, the potential use of QSGM for 3D printing was demonstrated. Overall, the results highlight the significant potential of QSGMs as a biomaterial of choice for soft tissue engineering applications.

3D printing↗

DOE OSTI2024

Microwave-assisted synthesis of mixed-linker covalent organic frameworks enabling tunable and ultrahigh iodine capture

The use of covalent organic frameworks (COFs) for hazardous radioiodine capture has been highly sought after recently. However, the synthesis of high-performance COF adsorbents while circumventing the limitations of traditional solvothermal methods remains largely unexplored. Herein, we for the first time combine microwave-assisted synthesis and mixed-linker strategy to fabricate multivariate COF adsorbents (X% OMe-TFB-BD COFs, X% = 0, 33, 50, 67, and 100 mol%) with varying ratios of benzidine (BD) and 3,3'-dimethoxylbenzidine (BD-OMe) linkers in a rapid and facile manner. Adjusting the BD-OMe/BD mole ratios has led to distinct variations in density, crystallinity, porosity, morphology, and thermal/chemical stability of the resultant COFs, which empowered fine-tuning of the adsorption performance towards static iodine vapor. Remarkably, the 50% OMe-TFB-BD COF exhibited an ultrahigh iodine adsorption capability of 8.2 g g –1 , surpassing those of single-component COFs, mixed-linker COFs with other methoxy content, physically blended mixtures, and most existing COF adsorbents. Moreover, 50% OMe-TFB-BD COF was recyclable seven times without obvious loss in its adsorption capacity. Finally, this work underscores the substantial potential of microwave-assisted mixed-linker strategy as a viable approach for developing multivariate COFs with shortened reaction times, precisely tailored pore environment, and tunable sorption properties, which are of considerable promise for environmental remediation and other niche applications.

36 MATERIALS SCIENCE↗

NASA NTRS1988

Numerical simulation of hypersonic inlet flows with equilibrium or finite rate chemistry

An efficient numerical program incorporated with comprehensive high temperature gas property models has been developed to simulate hypersonic inlet flows. The computer program employs an implicit lower-upper time marching scheme to solve the two-dimensional Navier-Stokes equations with variable thermodynamic and transport properties. Both finite-rate and local-equilibrium approaches are adopted in the chemical reaction model for dissociation and ionization of the inlet air. In the finite rate approach, eleven species equations coupled with fluid dynamic equations are solved simultaneously. In the local-equilibrium approach, instead of solving species equations, an efficient chemical equilibrium package has been developed and incorporated into the flow code to obtain chemical compositions directly. Gas properties for the reaction products species are calculated by methods of statistical mechanics and fit to a polynomial form for C(p). In the present study, since the chemical reaction time is comparable to the flow residence time, the local-equilibrium model underpredicts the temperature in the shock layer. Significant differences of predicted chemical compositions in shock layer between finite rate and local-equilibrium approaches have been observed.

Yu, Sheng-Tao↗

NASA NTRS1991

Collaborative testing of turbulence models

A review is given of an ongoing international project, in which data from experiments on, and simulations of, turbulent flows are distributed to developers of (time-averaged) engineering turbulence models. The predictions of each model are sent to the organizers and redistributed to all the modelers, plus some experimentalists and other experts (total approx. 120), for comment. The 'reaction time' of modelers has proved to be much longer than anticipated, partly because the comparisons with data have prompted many modelers to improve their models or numerics.

Bradshaw, Peter↗

DOE OSTI2023

Rapid and Energy‐Efficient Synthesis of Disordered Rocksalt Cathodes

Abstract Lithium‐rich transition metal oxides with a cation‐disordered rocksalt structure (disordered rocksalt oxides or DRX) are promising candidates for sustainable, next‐generation Li‐ion cathodes due to their high energy densities and compositional flexibility, enabling Co‐ and Ni‐free battery chemistries. However, current methods to synthesize DRX compounds require either high temperature (≈1000 °C) sintering for several hours, or high energy ball milling for several days in an inert atmosphere. Both methods are time‐ and energy‐intensive, limiting the scale up of DRX production. The present study reports the rapid synthesis of various DRX compositions in ambient air via a microwave‐assisted solid‐state technique resulting in reaction times as short as 5 min, which are more than two orders of magnitude faster than current synthesis methods. The DRX compounds synthesized via microwave are phase‐pure and have a similar short‐ and long‐range structure as compared to DRX materials synthesized via a standard solid‐state route, resulting in nearly identical electrochemical performance. In some cases, microwave heating allows for better particle size and morphology control. Overall, the rapid and energy‐efficient microwave technique provides a more sustainable route to produce DRX materials, further incentivizes the development of next‐generation DRX cathodes, and is key to accelerating their optimization via high‐throughput studies.

25 ENERGY STORAGE↗

DOE OSTI2021

Pyroelectric Heat Detection for Calibrated Measurement of Atomic Layer Deposition Reaction Heat

Atomic layer deposition (ALD) precursors and processes have been identified that enable the deposition of materials that span the periodic table. However, the detailed mechanisms, kinetics, thermodynamics, and complexities of even the most well-studied ALD half-reactions remain insufficiently resolved experimentally to test present computational hypotheses. In this work, a pyroelectric calorimeter is designed, implemented, calibrated, and electrically modeled to enable quantitative ALD reaction heat detection. The operation and response of three ALD calorimeter designs were evaluated for use as absolute ALD half-reaction heat detectors. The most effective design was calibrated in situ before being utilized to measure the heat generated by the reaction of trimethylaluminum with a hydroxylated alumina surface to produce 96 μJ/cm 2 over a reaction time of ~30 ms. With thermal and temporal resolutions down to 0.1 μJ/cm 2 and 50 ns, respectively, this sensitive and ultrafast probe is poised to improve our fundamental understanding of numerous ALD reaction mechanisms through quantitative comparison with first-principles computation predictions.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Data‐Driven Insights into Rare Earth Mineralization: Machine Learning Applications Using Functional Material Synthesis Data

Understanding rare‐earth element (REE) mineralization mechanisms is essential for developing efficient separation strategies. Although the geochemical pathways that generate REE deposits are qualitatively known, quantitative links between specific conditions and mineralization outcomes remain limited. Herein, the repurpose laboratory REE hydrothermal synthesis data—originally collected for functional‐materials fabrication—as a surrogate for studying mineralization with data‐driven methods. The compiled 1,200+ hydrothermal reaction records and trained three machine‐learning models—K‐nearest neighbors (KNN), random forest (RF), and extreme gradient boosting (XGB)—to predict product elements and phases from precursors, additives, reaction conditions, and engineered features. Validation shows XGB achieves the highest accuracy. Feature importance indicates thermodynamic properties of cations and anions dominate model decisions. Correlations reveal positive relationships among precursor concentration, reaction time, pH, and temperature, consistent with classical crystallization behavior. XGB‐based regressors are built to predict crystallization temperature and pH from precursor/product attributes. Performance is strongest when similar training examples exist, while accuracy declines for underrepresented reactions, notably REE carbonates and heavy‐REE systems. Overall, the study shows that functional‐materials datasets can illuminate REE mineralization and provide priors for exploration and processing. Expanding datasets with less‐studied chemistries and conditions will improve generality and support deposit discovery and more efficient REE recovery.

feature importance analysis↗