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

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At least 217 records · Page 12

On the Efficacy of Repeat Voltage Holds for Conditioning and Calendar Life Testing of Graphite and Silicon Cells

Voltage-hold (V-hold) protocols have shown promise toward calendar lifetime analysis of cells with graphite (Gr) and silicon (Si) anodes. In this work, repeat V-holds are performed on Gr and Si cells paired with lithium iron phosphate cathodes to delineate their beneficial role in formation and conditioning. We find that V-hold at the top of charge supplements constant current cycling in conditioning the cell to higher capacities for both Gr and Si cells after the first V-hold. A reduced order model provides the irreversible capacity proportions of each V-hold. With each repeat V-hold, parasitic loss of lithium to the solid electrolyte interphase (SEI) decreases on both Gr and Si cells. Gr cells show the square-root-of-time capacity loss behavior within 200 h of V-hold, indicative of its fast relaxation and low impact of reference performance test cycles on the SEI growth. Lifetime estimates from repeat V-holds on Gr can reach years. Si exhibits longer transition times from kinetic to diffusion-limited SEI growth, evidenced by the 400 h and 200 h holds showing square-root-of-time and linear behavior, respectively. Lifetime predictions from repeat V-holds on Si only reach 1–2 months, highlighting its limitations. Recommended duration of V-holds for Si cells should be ≥400 h.

25 ENERGY STORAGE↗

Optimizing Active Sites for High CO Selectivity during CO 2 Hydrogenation over Supported Nickel Catalysts

The undesired formation of CH 4 during the hydrogenation of CO 2 remains a great challenge with direct impact on selectivity towards CO or CH 3 OH. In this study, the selectivity of a supported Ni catalyst prepared by traditional impregnation method was found to change after a first CO 2 hydrogenation reaction cycle from 100 to 800 °C. The usually high CH 4 formation was suppressed leading to full selectivity towards CO. This behavior was also observed after the catalyst was treated under methane or propane atmospheres at elevated temperatures. In-situ spectroscopic studies revealed that the accumulation of carbon species on the catalyst surface at high temperature leads to a nickel carbide-like phase. The catalyst regains its high selectivity to CH 4 production after carbon depletion from the surface of the Ni particles by oxidation. However, the selectivity readily shifts back towards CO formation after a new temperature programmed CO 2 hydrogenation cycle. The fraction of weakly adsorbed CO species increases on the carbide-like surface when compared to a clean nickel surface, explaining the higher selectivity towards CO formation. This easy protocol of changing the surface of a common Ni catalyst to gain selectivity represents an important step for the commercial use of CO 2 hydrogenation to CO process together with Fischer-Tropsch applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Engineering micromotion in Floquet prethermalization via space-time symmetries

We present a systematic framework for Floquet prethermalization under strong resonant driving, emphasizing the pivotal role of dynamical space-time symmetries. Our approach demonstrates how dynamical space-time symmetries map onto the projective static symmetry group of the prethermal Hamiltonian governing the prethermal regime. We introduce techniques for detecting dynamical symmetries through the time evolution of local observables, facilitating a detailed analysis of micromotion within each period and surpassing the limitations of conventional stroboscopic Floquet prethermal dynamics. To implement this framework, we present a prethermal protocol that preserves order-2 dynamical symmetry in a spin-ladder model, confirming the predicted relationships between the expectation values of local observables at distinct temporal points in the Floquet cycle, linked by this symmetry.

floquet systems↗

Impact of Electrolyte Solvent on Li 4 Ti 5 O 12 /LiNi 0.90 Mn 0.05 Co 0.05 O 2 Battery Performance for Behind-the-Meter Storage Applications

Behind-the-Meter Storage (BTMS) systems require dedicated development of battery materials that target long cycle life and low cost at the system level. Pairing Li 4 Ti 5 O 12 (LTO) and LiNi 0.9 Mn 0.05 Co 0.05 O 2 (NMC90-5-5) shows promise to achieve targets for BTMS applications; however, minimal literature is available that discusses electrolyte solvent selection for this pairing. This study explores the role of electrolyte solvent on cycle life in LTO/NMC90-5-5 batteries. Four model electrolytes are evaluated; the baseline, Gen2, is compared with 1M LiPF 6 added to each of three separate solvents: ethylene carbonate (EC), ethyl methyl carbonate (EMC), and fluoroethylene carbonate (FEC). An additional consideration is that NMC90-5-5 undergoes an H2→H3 phase transition that allows for a significant increase to capacity; however, it’s unclear how this phase transition impacts electrolyte stability and cycle life. Therefore, the phase transition is avoided or accessed by cycling to 2.6V or 2.7V, respectively. The cells with Gen2, cycled to 2.6V, show the highest capacity retention due to EC passivating the LTO, EMC improving stability at the NMC90-5-5, and avoiding increased degradation from the 2.7V protocol. Despite having high initial reactivity that causes Li-depletion, FEC was the only solvent to avoid increased degradation when moving to the higher termination voltage.

25 ENERGY STORAGE↗

A quantitative imaging framework for lithium morphology: Linking deposition uniformity to cycle stability in lithium metal batteries

Characterizing the morphology of lithium (Li) is crucial for developing long-lasting lithium metal batteries. It is well established that more uniform Li deposition correlates with better cell performance. Li morphology is often characterized through qualitative analysis of scanning electron microscopy (SEM) images; however, there are no widely accepted metrics to quantitatively describe deposition uniformity. Here, we propose a framework to quantify uniformity through SEM image analysis via the index of dispersion (ID) metric, which is defined and presented in the context of Li metal batteries. We also explore experimental impacts of sampling protocols onIDmeasurements. Our results demonstrate that theIDmetric is highly sensitive to variations in deposition uniformity, including the coexistence and uniformity of multiple morphologies, uniformity within a single morphology, and particle size distribution uniformity. Furthermore, it is demonstrated that uniformity, as measured by theID, can be related to the average potential of Li||Li symmetric cells over cycling. Higher capacity cycling leads to more pronounced changes in bothIDand average cell potential. Local minima/maxima are found consistently in bothIDand average cell potential immediately before cells short-circuit, which we suggest may indicate a collapse of the microstructure prior to failure. We put forward this framework as a more robust approach to quantify Li deposition uniformity, advancing the development of Li metal batteries that are safer and longer lasting.

Science & Technology - Other Topics↗

A study of degradation mechanisms in PVDF-based photovoltaic backsheets

Abstract Commercial backsheets based on polyvinylidene fluoride (PVDF) can experience premature field failures in the form of outer layer cracking. This work seeks to provide a better understanding of the changes in material properties that lead to crack formation and find appropriate accelerated tests to replicate them. The PVDF-based backsheet outer layer can have a different structure and composition, and is often blended with a poly(methyl methacrylate) (PMMA) polymer. We observed depletion of PMMA upon aging with sequential (MAST) and combined (C-AST) accelerated stress testing. In field-aged samples from Arizona and India, where PVDF crystallizes in its predominant α-phase, the degree of crystallinity greatly increased. MAST and C-AST protocols were, to some extent, able to replicate the increase in crystallinity seen in PVDF after ~ 7 years in the field, but no single-stress test condition (UV, damp heat, thermal cycling) resulted in significant changes in the material properties. The MAST regimen used here was too extreme to produce realistic degradation, but the test was useful in discovering weaknesses of the particular PVDF-based outer layer structure studied. No excessive β-phase formation was observed after aging with any test condition; however, the presence of β-phase was identified locally by Fourier transform infrared spectroscopy (FTIR). We conclude that both MAST and C-AST are relevant tests for screening outdoor failure mechanisms in PVDF backsheets, as they were successful in producing material degradation that led to cracking.

14 SOLAR ENERGY↗

Spectral and Temperature-Dependent Optical Metrology: Towards More Robust, Effective and Durable Materials for Concentrated Solar Power

The primary objective of this project is to develop reliable and standardized spectroscopic measurement techniques to determine radiative properties, specifically the emittance and reflectance, of materials relevant for the next generation (Gen3) concentrated solar power (CSP) technologies. Experimental measurements will span near- and mid-infrared wavelengths (1–20 µm) with emphasis on quantifying the influences of: (1) operating temperatures of 25–1000 °C, (2) thermal cycling, and (3) environmental exposure of materials during operation (vacuum/air). A secondary goal is to develop open-access and digitized databases to host and share experimental data, together with standardized measurement protocols and operating procedures to determine optical properties of materials. This project will also include reasonable emphasis on developing predictive modeling tools to augment experimental data to extract more fundamental and material-specific radiative properties.

14 SOLAR ENERGY↗

NASA Tech Briefs, August 2009

Topics covered include: Aligning a Receiving Antenna Array to Reduce Interference; Collecting Ground Samples for Balloon-Borne Instruments; Tethered Pyrotechnic Apparatus for Acquiring a Ground Sample; Enhanced Video-Oculography System; Joint Carrier-Phase Synchronization and LDPC Decoding; Dual-Polarization, Sideband-Separating, Balanced Receiver for 1.5 THz Modular Battery Charge Controller; Efficient Multiplexer FPGA Block Structures Based on G4FETs; VLSI Microsystem for Rapid Bioinformatic Pattern Recognition; Low-Noise Amplifier for 100 to 180 GHz; Improved Fabrication of Ceramic Matrix Composite/Foam Core Integrated Structures; Inert Welding/Brazing Gas Filters and Dryers; Fabricating Copper Nanotubes by Electrodeposition; Reducing Aerodynamic Drag on Empty Open Cargo Vehicles; Rotary Percussive Auto-Gopher for Deep Drilling and Sampling; More About Reconfigurable Exploratory Robotic Vehicles; Thermostatic Valves Containing Silicone-Oil Actuators; Improving Heat Flux Performance of Flat Surface in Spray-Cooling Systems; Treating Fibrous Insulation to Reduce Thermal Conductivity; Silica-Aerogel Composites Opacified with La(sub0.7)Sr(sub0.3)MnO3; Cyclic Oxidation Behavior of CuCrAl Cold-Sprayed Coatings for Reusable Launch Vehicles; Ceramic Fiber Structures for Cryogenic Load-Bearing Applications; Elastomer Reinforced with Carbon Nanotubes; Biologically Inspired Purification and Dispersion of SWCNTs; A Technique for Adjusting Eigenfrequencies of WGM Resonators; Low-Pressure, Field-Ionizing Mass Spectrometer; Modifying Operating Cycles to Increase Stability in a LITS; Chamber for Simulating Martian and Terrestrial Environments; Algorithm for Detecting a Bright Spot in an Image; Extreme Programming: Maestro Style; Adaptive Behavior for Mobile Robots; Protocol for Communication Networking for Formation Flying; Planning Complex Sequences Using Compressed Representations; and Self-Supervised Learning of Terrain Traversability from Proprioceptive Sensors.

Source record↗

Chromospheric Variability: Analysis of 36 years of Time Series from the National Solar Observatory/Sacramento Peak Ca II K-line Monitoring Program

Analysis of more than 36 years of time series of seven parameters measured in the NSO/AFRL/Sac Peak K-line monitoring program elucidates five elucidates five components of the variation: (1) the solar cycle (period approx. 11 years), (2) quasi-periodic variations (periods approx 100 days), (3) a broad band stochastic process (wide range of periods), (4) rotational modulation, and (5) random observational errors. Correlation and power spectrum analyses elucidate periodic and aperiodic variation of the chromospheric parameters. Time-frequency analysis illuminates periodic and quasi periodic signals, details of frequency modulation due to differential rotation, and in particular elucidates the rather complex harmonic structure (1) and (2) at time scales in the range approx 0.1 - 10 years. These results using only full-disk data further suggest that similar analyses will be useful at detecting and characterizing differential rotation in stars from stellar light-curves such as those being produced by NASA's Kepler observatory. Component (3) consists of variations over a range of timescales, in the manner of a 1/f random noise process. A timedependent Wilson-Bappu effect appears to be present in the solar cycle variations (1), but not in the stochastic process (3). Component (4) characterizes differential rotation of the active regions, and (5) is of course not characteristic of solar variability, but the fact that the observational errors are quite small greatly facilitates the analysis of the other components. The recent data suggest that the current cycle is starting late and may be relatively weak. The data analyzed in this paper can be found at the National Solar Observatory web site http://nsosp.nso.edu/cak_mon/, or by file transfer protocol at ftp://ftp.nso.edu/idl/cak.parameters.

Solar physics↗

Design protocols and analytical strategies that incorporate structural reliability models

In spite of great improvements in accuracy through the use of computers, design methods, which can be equally critical in establishing the commercial success of a material, have been treated as afterthoughts. Early investment in design and development technologies can easily reduce manufacturing costs later in the product cycle. To avoid lengthy product development times for ceramic composites, funding agencies for materials research must commit resources to support design and development technologies early in the material life cycle. These technologies need not focus on designing the material, rather, the technology must focus on designing with the material, i. e., developing methods to design components fabricated from the new material. Thus a basic tenet that motivated this research effort is that a persistent need exists for improvements in the analysis of components fabricated from CMC material systems. From an aerospace design engineer's perspective the new generation of ceramic composites offers a significant potential for raising the thrust/weight ratio and reducing NOx emissions of gas turbine engines. Continuous ceramic fiber composites exhibit an increase in work of fracture, which allows for 'graceful' rather than catastrophic failure. When loaded in the fiber direction, these composites retain substantial strength capacity beyond the initiation of transverse matrix cracking despite the fact that neither of its constituents would exhibit such behavior if tested alone. As additional load is applied beyond first matrix cracking, the matrix tends to break in a series of cracks bridged by the ceramic fibers. Thus any additional load is born increasingly by the fibers until the ultimate strength of the composite is reached. Establishing design protocols that enable the engineer to analyze and predict this type of behavior in ceramic composites was the general goal of this project.

Duffy, Stephen F.↗

Revealing causes of macroscale heterogeneity in lithium ion pouch cells via synchrotron X-ray diffraction

Heterogeneous battery performance is a critical issue for maximization of cell lifetime capacity and safety. Using high energy synchrotron X-ray diffraction, the influence of charge rate, voltage limit, uneven stack pressure, and gas generation on the lithium transport properties was quantified in single-layer graphite/LiNi 0.5 Mn 0.3 Co 0.2 O 2 pouch cells. A freshly formatted cell tracked in operando during initial fast charge cycles indicated variable position-dependent performances, while lateral mapping showed a significant fast charge (6C) heterogeneity compared to slow charge (C/2). Pressure effects were non-dominant compared to charge rate. Maps of previously aged and rested cells indicate that lateral heterogeneity slowly equilibrates at rest, but regenerates upon further cycling at fast charge rate. Furthermore, an unformatted cell was mapped at charge and discharge during its first formation cycle to analyze the effect of byproduct gases on the heterogeneous lithium transport. Gas was observed as randomly interspersed “bubbles” which locally hindered lithium intercalation and caused significant heterogeneity. Electrode architectures and charging protocols that promote homogeneous intercalation are critical for predictable high-performance and long-life batteries.

25 ENERGY STORAGE↗

Acute effects of bright light and caffeine on nighttime melatonin and temperature levels in women taking and not taking oral contraceptives

Caffeine and bright light effects on nighttime melatonin and temperature levels in women were tested during the luteal phase of the menstrual cycle (n=30) or the pseudo luteal phase for oral contraceptive users (n=32). Participants were randomly assigned to receive either bright (5000 lux) or dim room light (<88 lux) between 20:00 and 08:00 h under a modified constant routine protocol. Half the subjects in each lighting condition were administered either caffeine (100 mg) or placebo in a double-blind manner at 20:00, 23:00, 02:00 and 05:00 h. Results showed that the combination of bright light and caffeine enhanced nighttime temperature levels to a greater extent than did either caffeine or bright light alone. Both of the latter groups had higher temperature levels relative to the dim light placebo condition and the two groups did not differ. Temperature levels in the bright light caffeine condition were maintained at near peak circadian levels the entire night in the luteal and pseudo luteal phase. Melatonin levels were reduced throughout the duration of bright light exposure for all women. Caffeine reduced the onset of melatonin levels for women in the luteal phase, but it had little effect on melatonin levels for oral contraceptive users. The results for women in the luteal phase of the menstrual cycle are consistent with our previous findings in men. The results also suggest that oral contraceptives may alter the effects of caffeine on nighttime melatonin levels.

Clinical Trial↗

Relationship of Exercise, Age, and Gender on Decompression Sickness and Venous Gas Emboli During 2-Hour Oxygen Prebreathe Prior to Hypobaric Exposure

We evaluated four 2-hour oxygen prebreathe protocols combining adynamia (non-walking) and 4 different amounts of exercise for potential use with extravehicular activity (EVA) on the International Space Station. Phase I: upper and lower body exercises using dual-cycle ergometry (75% VO2 max for 10 min). Phase 11: same ergometry plus 24 min of light exercise that simulated space suit preparations. Phase III: same 24 min of light exercise but no ergometry, and Phase IV: 56 min of light exercise without ergometry. After 80 min on 100% O2, the subjects breathed 26.5% O2 - 73.5% N2 for 30 min at 10.2 psi. All subjects performed a series of upper body exercises from a recumbent position for 4 hrs at 4.3 psi to simulate EVA work. Venous gas emboli (VGE) were monitored every 12 min using precordial Doppler ultrasound. The 39 female and 126 male exposures were analyzed for correlations between decompression sickness (DCS) or VGE, and risk variables. The duration and quantity of exercise during prebreathe inversely relates to DCS and VGE incidence. The type and distribution of the 19 cases of DCS were similar to historical cases. There was no correlation of age, gender, body mass index, or fitness level with greater incidence of DCS or all VGE. However there were more Grade IV VGE in males > 40 years (10 of 19) than in those =< 40 years (3 of 107), with p<0.01 from Fisher's Exact Chi square The latency time for VGE was longer (103 min +/- 56 SD, n = 15 versus 53 min +/- 31, n =13) when the ergometry occurred about 15 min into the prebreathe than when performed at the start of the prebreathe, but the order of the ergometry did not influence the overall DCS and VGE incidence. An increasing amount of exercise during prebreathes reduced the risk of DCS during subsequent exposures to 4.3 psi. Age, gender, or fitness level did not correlate with the incidence of DCS or VGE (combination of Grades I-IV). However males greater than 40 years had a higher incidence of Grade IV VGE.

Conkin, J.↗

Development of Countermeasures and Exercise Protocols to Reduce the Effects of Microgravity

I have helped scientists at NASA-JSC in analyzing data from many projects. Some of the major ones are: (1) cardiovascular responses to lower body negative pressure (LBNP) following bed rest, (2) the effects of dietary sodium, (3) in-flight cycle exercise mitigates reduced oxygen consumption at submaximal heart rates following space flight, (4) exercise thermoregulation after 13 days of head down bed rest, and (5) bed rest induced orthostatic intolerance. Many of the projects have now been completed and some of them are in the process of being published and others have been presented at national meetings. These projects have helped me be a true statistician and given me a real-life perspective of how interesting and complicated data can be. As a by-product of of these involvements I have been able to write and publish some methodological research that have applications in NASA and elsewhere. For instance, while I was at JSC, I happened to meet Dr. Al Feiveson and got into a discussion of the Space Shuttle Reliability. This led us to rethink about the way the data on the accelerated life testing of space shuttle pressure vessels had been analyzed. This has resulted in a major statistical paper and the paper has appeared in one of the top journals in the field of Statistics. A review of the paper by the editor of the journal was published in AmStatNews, a copy is attached with this report. I have presented these findings at the national/international statistics conference and at other places. I have also written another paper on reliability and a paper on calibration techniques that have applications in the engineering and the biomedical branches of NASA. Further, I am currently in the process of writing at least two more papers that have direct applications in NASA related studies.

Kulkarni, Pandurang M.↗

Perspectives on the relationship between materials chemistry and roll-to-roll electrode manufacturing for high-energy lithium-ion batteries

As lithium-ion battery (LIB) active material and cell manufacturing costs continue to drop with wider adoption of electric vehicles, electrode and cell processing costs remain too high in terms of reaching the ultimate U.S. Department of Energy (DOE) cell cost target of $80/kWh. This paper primarily covers major materials chemistry advancements made over the last 10 years at Oak Ridge National Laboratory (ORNL) in the space of advanced manufacturing science for LIBs with the aim of simultaneously meeting the ultimate cost target, 500 Wh/kg gravimetric energy density, 10-15-min fast charge times, and 1000 deep discharge cycles. Aqeous electrode processing with a variety of active anode and cathode materials is now a standard procedure at the DOE Battery Manufacturing R&D Facility at ORNL (BMF), including the latest processes developed for Ni-rich cathodes. New results on cobalt-free LiNi 0.8 Fe 0.1 Al 0.1 O 2 (NFA 811) are also included and discussed in an electrode processing advantage context. In addition, colloidal processing advancements have been made for Si/C composite anodes for achieving >600 mA h/g capacities. Optimization of electrode coating parameters and drying protocols have been completed, which has elucidated how key processing variables need to be changed when parameters such as slurry solids loading, solvent type, and wet electrode thickness are changed. ORNL has also increased the line speeds at which thick cathodes can be processed using ultra-fast electron beam (EB) curing and substantially decreased formation cycling times to <1 day. Finally, key details of these advancements are discussed in the context of materials chemistry and process-property-performance relationships.

25 ENERGY STORAGE↗

Regeneration of anion-exchange resins for cyclic selenium removal from industrial wastewaters

Application of ion exchange for the removal of selenium (Se) oxyanions from industrial wastewaters is often limited by ineffective regeneration of the ion-exchange resins, particularly in complex systems containing competing ions, such as coal-ash leachate containing high-sulfate concentrations and heavy metal ions. Here, in this study, it was first demonstrated that while conventional regeneration with sodium chloride (NaCl) is effective for simulated wastewater, with ∼80% efficiency, NaCl fails to regenerate resin loaded with real industrial wastewater, achieving less than 20% efficiency. To overcome this challenge, a two-step regeneration process was investigated using a sodium carbonate (Na 2 CO 3 ) solution for elution, followed by a NaCl solution for restoration. Compared to the one-step NaCl regeneration, this integrated process restored more than 80% of the resin's capacity with real industrial wastewaters. Beyond demonstrating regeneration performance, this research emphasizes fundamental mechanistic interpretations of the observed regeneration behavior across different water matrices and experimental conditions. Particularly, accounting for pH-dependent carbonate speciation, it is proposed that the elution step exploits the resin's strong affinity for divalent carbonate ions to displace strongly bound contaminants, while the subsequent restoration step relies mainly on the mass action effects of chloride ions to regenerate the resin sites. The protocol was optimized to achieve rapid regeneration (<10 min) using moderate chemical concentrations (0.5 M) in treating real leachate. In batch cyclic experiments, Se regeneration reached nearly complete recovery after five consecutive sorption and desorption cycles, while in the fixed-bed system, the regeneration efficiency remained at approximately 80% after five cycles.

Anion-exchange resin↗

Stable, high-performance, dendrite-free, seawater-based aqueous batteries

Metal anode instability, including dendrite growth, metal corrosion, and hetero-ions interference, occurring at the electrolyte/electrode interface of aqueous batteries, are among the most critical issues hindering their widespread use in energy storage. Herein, a universal strategy is proposed to overcome the anode instability issues by rationally designing alloyed materials, using Zn-M alloys as model systems (M = Mn and other transition metals). An in-situ optical visualization coupled with finite element analysis is utilized to mimic actual electrochemical environments analogous to the actual aqueous batteries and analyze the complex electrochemical behaviors. The Zn-Mn alloy anodes achieved stability over thousands of cycles even under harsh electrochemical conditions, including testing in seawater-based aqueous electrolytes and using a high current density of 80 mA cm –2 . The proposed design strategy and the in-situ visualization protocol for the observation of dendrite growth set up a new milestone in developing durable electrodes for aqueous batteries and beyond.

25 ENERGY STORAGE↗

Weighted active space protocol for multireference machine-learned potentials

Multireference methods such as multiconfiguration pair-density functional theory accurately capture electronic correlation in systems with strong multiconfigurational character, but their cost precludes direct use in molecular dynamics. Combining these methods with machine-learned interatomic potentials (MLPs) can extend their reach. However, the sensitivity of multireference calculations to the choice of the active space complicates the consistent evaluation of energies and gradients across structurally diverse nuclear configurations. To overcome this limitation, we introduce the weighted active space protocol (WASP), a systematic approach to assign a consistent active space for a given system across uncorrelated configurations. By integrating WASP with MLPs and enhanced sampling techniques, we propose a data-efficient active learning cycle that enables the training of an MLP on multireference data. We demonstrated the approach on the TiC + -catalyzed C–H activation of methane, a reaction that poses challenges for Kohn–Sham density functional theory due to its significant multireference character. This framework enables accurate and efficient modeling of catalytic dynamics, establishing a paradigm for simulating complex reactive processes beyond the limits of conventional electronic-structure methods.

enhanced sampling↗