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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 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

A scalable messaging system for accelerating discovery from large scale scientific simulations

Emerging scientific and engineering simulations running at scale on leadership-class High End Computing (HEC) environments are producing large volumes of data, which has to be transported and analyzed before any insights can result from these simulations. The complexity and cost (in terms of time and energy) associated with managing and analyzing this data have become significant challenges, and are limiting the impact of these simulations. Recently, data-staging approaches along with in-situ and in-transit analytics have been proposed to address these challenges by offloading I/O and/or moving data processing closer to the data. However, scientists continue to be overwhelmed by the large data volumes and data rates. In this paper we address this latter challenge. Specifically, we propose a highly scalable and low-overhead associative messaging framework that runs on the data staging resources within the HEC platform, and builds on the staging-based online in-situ/in- transit analytics to provide publish/subscribe/notification-type messaging patterns to the scientist. Rather than having to ingest and inspect the data volumes, this messaging system allows scientists to (1) dynamically subscribe to data events of interest, e.g., simple data values or a complex function or simple reduction (max()/min()/avg()) of the data values in a certain region of the application domain is greater/less than a threshold value, or certain spatial/temporal data features or data patterns are detected; (2) define customized in-situ/in-transit actions that are triggered based on the events, such as data visualization or transformation; and (3) get notified when these events occur. The key contribution of this paper is a design and implementation that can support such a messaging abstraction at scale on high- end computing (HEC) systems with minimal overheads. We have implemented and deployed the messaging system on the Jaguar Cray XK6 machines at Oak Ridge National Laboratory and the Lonestar system at the Texas Advanced Computing Center (TACC), and we present the experimental performance evaluation using these HEC platforms in the paper.

Jin, Tong↗
DOE OSTI2017

Human-Centered Exoskeleton: Upper Extremity Strength Augmentation in Occupational Settings - 17297

Robotic exoskeletons have a wide variety of applications ranging from rehabilitation to military combat to strength- and performance-augmentation in occupational settings. Currently, the high-cost, complexity, and bio-mechanical limitations prevent these devices from introduction into specialized applications where low-cost and practicality are essential. Here, an initial prototype of Robotic Exoskeleton for Upper Extremity Strength Augmentation is introduced. Expanding upon previous three generations of robotic arms for muscle retraining, the new generation emphasizes high fidelity, low-cost, and practical strength-augmentation with focus on enhancing performance by muscle fatigue reduction and injury prevention. Simplified set up and configurability of the system make it suitable for highly dynamic environments, where time and safety are vital. This prototype demonstrates the feasibility of low-cost and practical exoskeletons; however, further improvements and investigations are necessary to improve and validate its function. (authors)

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

"Reducing Detailed Vehicle Energy Dynamics to Physics-Like Models"

The energy demand of vehicles, particularly in unsteady drive cycles, is affected by complex dynamics internal to the engine and other powertrain components. Yet, in many applications, particularly macroscopic traffic flow modeling and optimization, structurally simple approximations to the complex vehicle dynamics are needed that nevertheless reproduce the correct effective energy behavior. This work presents a systematic model reduction pipeline that starts from complex vehicle models based on the Autonomie software and derives a hierarchy of simplified models that are fast to evaluate, easy to disseminate in open-source frameworks, and compatible with optimization frameworks. The pipeline, based on a virtual chassis dynamometer and subsequent approximation strategies, is reproducible and is applied to six different vehicle classes to produce concrete explicit energy models that represent an average vehicle in each class and leverage the accuracy and validation work of the Autonomie software.

Khoudari, Nour↗
NASA NTRS2021

Feasibility of Earthbound Motion in Lunar Gravity

BACKGROUND: Marginal stability of astronaut movement while performing lunar surface tasks has been well documented, and is clearly demonstrated in videos of falls, and near falls, during Apollo Lunar Extravehicular Activities. Referencing mission reports from Apollo 15 and 16 [1, 2], suspected causes for falls include: surface conditions, visibility, and gravitational effects (hypogravity). In this preliminary test, we employ the open-source biomechanical tool OpenSim [3, 4] to analyze the impact of lunar gravity (Lg) on two object-pickup motions performed by a single shirt-sleeved subject. Specifically, we attempt to answer the following questions based on an estimation of the Center of Mass Projection (CoMP) and ground reaction force Center of Pressure (COP) as it relates to the astronaut Base of Support (BOS) for 1g and Lg conditions: 1. Is the task motion, as performed in 1g, dynamically feasible in 1g and Lg? 2. Can we make the motion dynamically feasible in Lg by slowing it down? 3. Is the Lg COP equal to the 1g COP at a theoretically predicted reduction in motion speed? METHODS AND RESULTS: To answer the first question, the gravitational acceleration in the OpenSim model is modified from a nominal 9.81 m/s2 to 1.64 m/s2, and the 1g joint trajectory is input to an OpenSim based method [5] for estimating ground reaction forces and moments. From this method, the position of the CoMP and COP can be estimated and checked to see if they remain within a simulated BOS formed from the footprint of the OpenSim model to determine whether the motion is dynamically feasible. As expected, both of the motions were estimated to be feasible in a 1g environment, however, both motions had periods of infeasibility in Lg. It is well known that crew members make adjustments to motion trajectories in altered gravity fields to maintain balance. As a first step, we considered the simple adjustment of slowing the motion in Lg by a constant factor. This was accomplished by scaling the time stamps in the motion trajectory file by that factor. For the two motions considered, it was found that scale factors of 1.3 and 1.4 kept the COP just within the subject BOS. The CoMP is unchanged by the gravity field. Simple analysis of an inverted pendulum in the Lg environment, which generalizes to a general multibody system, leads to a theoretical prediction that a reduction in speed factor of √1g/Lg, or 2.445, will make the COP trajectory in Lg equivalent to that in 1g. When the above procedure was performed with a factor of 2.445, the estimated COP in Lg, was observed to be very close to that in 1g. In summary, we have developed a method for estimating the CoMP and COP in Lg, for subject motion collected in 1g. We believe this method can prove to be a valuable check and balance for simulated Lg training and testing by exposing potential simulator-induced artifacts that make the simulated task motion seem possible, when in fact, it would violate the above criteria. We also note that a reduction in task speed should tend the task motion towards stability, with a theoretical slowdown factor of √1g/Lg making the motion stability equal to that in 1g according to the CoMP and COP criteria.

R K Huffman↗
DOE OSTI2026

Molecular dynamics simulations of reflection and sputtering behavior of boron under deuterium ion irradiation

Boronization is a commonly used method of wall conditioning in fusion reactors. The application of boron films to the plasma-facing materials results in enhanced plasma performance due to the reduction of intrinsic impurities. This is primarily driven by a reduction in oxygen content that is chemically trapped in the boron film. The reactive nature of these boron films also raises questions concerning interactions with hydrogen isotopes. In this work, boron-deuterium interactions were studied using molecular dynamics (MD). Reactive force field potentials were used to model the chemical interactions between B and D. An amorphous boron substrate was irradiated by D atoms at varying incident energies, 10 eV < E i < 150 eV and angles, 0° < α < 85°. The reflection probability was calculated and compared to results from the commonly-used binary collision approximation (BCA) method. This comparison found that the BCA underestimated the reflection probability at E i < 35 eV and α > 45 ∘ . The source of this discrepancy was found to be the surface binding energy model. The BCA calculation with an isotropic surface binding energy model was more closely aligned to the MD result. This, in combination with a correction function based on the MD results allows for corrections to the reflection probability of deuterium impinging on boron surfaces. The sputtering of the substrate material was also studied. While this study did not contain sufficient events to quantitatively describe the sputtering behavior, some qualitative results emerged: namely, chemical sputtering of B and D-containing molecules (BD, BD 2 , BD 3 ) at low ( < 20 eV) incident deuterium energies. This result suggests that chemical sputtering could be a significant factor in limiting boron coating lifetime when exposed to lower ion energies, such as those in detached plasmas. The results show that chemical interactions should be taken into account when modeling the interactions between D ions and B surfaces.

Boron↗
DOE OSTI2026

In situ catalyst activation and regeneration enable energy-efficient high-current CO 2 reduction to ethanol-rich C 2+ mixtures

Electrochemical conversion of dissolved CO 2 in bicarbonate electrolytes, i.e., bicarbonate electrolysis, offers distinct advantages over gas diffusion electrode systems by enabling direct utilization of the CO 2 capture electrolyte while bypassing the energy-intensive CO 2 release step. However, bicarbonate electrolysis faces challenges such as CO 2 mass-transfer limitation, local pH-driven CO 2 depletion, and high cathodic potentials. The higher potential often causes catalyst surface reorganization, leading to a gradual loss of active sites and variations in selectivity during CO 2 reduction. Here, we report a directed, in situ activation and regeneration method that allows precatalysts to equilibrate under dynamic (pulsed) electrolysis conditions. We demonstrate in situ activation of a scalable Cu 2 O/Cu mesh that, under short-width (t = 4 s) pulsed electrolysis, provides stable mixed oxidation states of Cu, favoring the formation of an ethanol-rich crude mixture. The pulsed electrolysis waveform, consisting of six distinct segments, is tuned to form Cu + oxides, which are then reduced to generate local alkaline conditions favoring C–C coupling. This synergistic effect results in FEs of 73% for C2+ products and 39% for ethanol at an applied current density of −150 mA cm −2 and a cathodic potential of −1.45 V (vs. RHE). The overall half-cell energy efficiency is ∼30% for C 2+ products. The in situ Raman experiments confirm the role of pCO 2 R in dynamically regenerating Cu+-containing surface species during pulsed operation, thereby steering selectivity towards C 2+ products. A comprehensive multiscale, multiphysics model is developed to investigate the dynamic behavior of copper surface species (Cu, Cu + , and Cu 2+ ) and local microenvironmental conditions during the pCO 2 R. The results reveal that the coexistence of different copper oxidation states, especially the Cu+ intermediate, is critical in steering selectivity towards multicarbon (C 2+ ) products. The dynamic modulation of surface redox states via tailored pulsing strategies favors C–C coupling pathways by inducing localized alkaline conditions and stabilizing reactive intermediates. This work establishes a predictive modeling platform that links pulse waveform design with mechanistic insights into catalyst state evolution and product selectivity. Overall, this study provides valuable insights into the synergistic effect of in situ activation of pre-catalysts and pulsed electrolysis for higher selectivity towards C 2+ products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Acceleration of Power System Dynamic Simulations Using a Deep Equilibrium Layer and Neural ODE Surrogate

The dominant paradigm for power system dynamic simulation is to build system-level simulations by combining physics-based models of individual components. The sheer size of the system along with the rapid integration of inverter-based resources exacerbates the computational burden of running time domain simulations. Here, in this paper, we propose a data-driven surrogate model based on implicit machine learningspecifically deep equilibrium layers and neural ordinary differential equationsto learn a reduced order model of a portion of the full underlying system. The data-driven surrogate achieves similar accuracy and reduction in simulation time compared to a physics-based surrogate, without the constraint of requiring detailed knowledge of the underlying dynamic models. This work also establishes key requirements needed to integrate the surrogate into existing simulation workflows; the proposed surrogate is initialized to a steady state operating point that matches the power flow solution by design.

Neural ordinary differential equations↗
DOE OSTI2016

Effect of medium range order on pulsed laser crystallization of amorphous germanium thin films

Sputter deposited amorphous Ge thin films had their nanostructure altered by irradiation with high-energy Ar + ions. The change in the structure resulted in a reduction in medium range order (MRO) characterized using fluctuation electron microscopy. The pulsed laser crystallization kinetics of the as-deposited versus irradiated materials were investigated using the dynamic transmission electron microscope operated in the multi-frame movie mode. In conclusion, the propagation rate of the crystallization front for the irradiated material was lower; the changes were correlated to the MRO difference and formation of a thin liquid layer during crystallization.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Emerging mobile lidar technology to study boundary layer winds influenced by operating turbines

The development of a microjoule-class pulsed Doppler lidar and deployment of this compact system on mobile platforms such as aircraft, ships, or trucks have opened a new opportunity to characterize the dynamics of complex mesoscale wind flows. The PickUp-based Mobile Atmospheric Sounder (PUMAS) truck-based lidar system was recently used during the American Wake Experiment (AWAKEN) to assess the general structure of boundary layer (BL) wind and turbulence around wind turbines in central Oklahoma. Wind speed profiles averaged over PUMAS transects influenced by the operating turbines (waked flow) show a 1–2 m s −1 reduction compared to mean undisturbed (free flow) wind speed profiles. Spatial variability in wind speed was observed in time–height cross-sections at different distances from turbines. The wind speeds were about 9–12 m s −1 at 6 km distance compared to 5–7 m s −1 at the transects near the turbines. The PUMAS dataset from AWAKEN demonstrated the capability of the mobile Doppler lidar system to document spatial variability in wind flows at different distances from wind turbines and obtain quantitative estimates of wind speed reduction in the waked flow. The high-frequency, simultaneous measurements of the horizontal and vertical winds provide a new approach for characterizing dynamic processes critical for wind farm wake analyses.

17 WIND ENERGY↗
DOE OSTI2022

GeN-ROM—An OpenFOAM®-based multiphysics reduced-order modeling framework for the analysis of Molten Salt Reactors

This work presents a projection-based multiphysics Model Order Reduction (MOR) framework for the analysis of nuclear systems and its application to parametric simulations of Molten Salt Reactors (MSR). The framework, named GeN-ROM, is developed using OpenFOAM® and employs a Proper Orthogonal Decomposition aided Reduced-Basis technique (POD-RB). It can be used to reduce steady-state and transient multiphysics problems involving parametric fluid dynamics, heat exchange, and neutronics phenomena. For the treatment of structural elements in the hydraulic systems, a porous medium approach has been adopted. The reduction process is data-driven and snapshot information is extracted via POD to learn the solution manifold and to build global spatial basis functions. At the data collection phase, GeN-ROM makes use of the solvers available in GeN-Foam, a similarly OpenFOAM®-based multiphysics framework developed for the analysis of nuclear reactors. The global bases are used both to approximate the solution fields and to project the full-order equations onto lower-dimensional subspaces, thus considerably reducing the number of unknowns in a numerical system. This reduction leads to significant computational speedups, which is ideal for multi-query applications such as uncertainty quantification or design optimization. The developed tool has been tested using a 2D multiphysics model of the Molten Salt Fast Reactor (MSFR) with steady-state and transient scenarios, with speedups on the order of 10 – 10 5 .

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1989

A NASTRAN/TREETOPS solution to a flexible, multi-body dynamics and controls problem on a UNIX workstation

Demands for nonlinear time history simulations of large, flexible multibody dynamic systems has created a need for efficient interfaces between finite-element modeling programs and time-history simulations. One such interface, TREEFLX, an interface between NASTRAN and TREETOPS, a nonlinear dynamics and controls time history simulation for multibody structures, is presented and demonstrated via example using the proposed Space Station Mobile Remote Manipulator System (MRMS). The ability to run all three programs (NASTRAN, TREEFLX and TREETOPS), in addition to other programs used for controller design and model reduction (such as DMATLAB and TREESEL, both described), under a UNIX Workstation environment demonstrates the flexibility engineers now have in designing, developing and testing control systems for dynamically complex systems.

Benavente, Javier E.↗
NASA NTRS1996

Dynamics of Permanent-Magnet Biased Active Magnetic Bearings

Active magnetic radial bearings are constructed with a combination of permanent magnets to provide bias forces and electromagnets to generate control forces for the reduction of cost and the operating energy consumption. Ring-shaped permanent magnets with axial magnetization are attached to a shaft and share their magnet stators with the electromagnets. The magnet cores are made of solid iron for simplicity. A simplified magnetic circuit of the combined magnet system is analyzed with linear circuit theory by approximating the characteristics of permanent magnets with a linear relation. A linearized dynamical model of the control force is presented with the first-order approximation of the effects of eddy currents. Frequency responses of the rotor motion to disturbance inputs and the motion for impulsive forces are tested in the non-rotating state. The frequency responses are compared with numerical results. The decay of rotor speed due to magnetic braking is examined. The experimental results and the presented linearized model are similar to those of the all-electromagnetic design.

Fukata, Satoru↗
DOE OSTI2019

A Minimal Membrane Metal Transport System: Dynamics and Energetics of mer Proteins

The mer operon in bacteria encodes a set of proteins and enzymes that impart resistance to environmental mercury toxicity by importing Hg 2+ and reducing it to volatile Hg(0). Because the reduction occurs in the cytoplasm, mercuric ions must first be transported across the cytoplasmic membrane by one of a few known transporters. MerF is the smallest of these, containing only two transmembrane helices and two pairs of vicinal cysteines that coordinate mercuric ions. In this work, we use molecular dynamics simulations to characterize the dynamics of MerF in its apo and Hg 2+ -bound states. We find that the apo state positions one of the cysteine pairs closer to the periplasmic side of the membrane, while in the bound state the same pair approaches the cytoplasmic side. This finding is consistent with the functional requirement of accepting Hg 2+ from the periplasmic space, sequestering it on acceptance, and transferring it to the cytoplasm. Conformational changes in the TM helices facilitate the functional interaction of the two cysteine pairs. Free-energy calculations provide a barrier of 16 kcal/mol for the association of the periplasmic Hg 2+ -bound protein MerP with MerF and 7 kcal/mol for the subsequent association of MerF's two cysteine pairs. Despite the significant conformational changes required to move the binding site across the membrane, coarse-grained simulations of multiple copies of MerF support the expectation that it functions as a monomer. Finally, our results demonstrate how conformational changes and binding thermodynamics could lead to such a small membrane protein acting as an ion transporter.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Time-Resolved X-Ray Microscopy for Materials Science

X-ray microscopy has been an indispensable tool to image nanoscale properties for materials research. One of its recent advances is extending microscopic studies to the time domain to visualize the dynamics of nanoscale phenomena. Large-scale X-ray facilities have been the powerhouse of time-resolved X-ray microscopy. Their upgrades, including a significant reduction of the X-ray emittance at storage rings (SRs) and fully coherent ultrashort X-ray pulses at free-electron lasers (FELs), will lead to new developments in instrumentation and will open new scientific opportunities for X-ray imaging of nanoscale dynamics with the simultaneous attainment of unprecedentedly high spatial and temporal resolutions. As a result, this review presents recent progress in and the outlook for time-resolved X-ray microscopy in the context of ultrafast nanoscale imaging and its applications to condensed matter physics and materials science.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Drag reduction in channel flow using nonlinear control

Two nonlinear control schemes have been applied to the problem of drag reduction in channel flow. Both schemes have been tested using numerical simulations at a mass flux Reynolds numbers of 4408, utilizing 2D nonlinear neutral modes for goal dynamics. The OGY-method, which requires feedback, reduces drag to 60-80 percent of the turbulent value at the same Reynolds number, and employs forcing only within a thin region near the wall. The H-method, or model-based control, fails to achieve any drag reduction when starting from a fully turbulent initial condition, but shows potential for suppressing or retarding laminar-to-turbulent transition by imposing instead a transition to a low drag, nonlinear traveling wave solution to the Navier-Stokes equation. The drag in this state corresponds to that achieved by the OGY-method. Model-based control requires no feedback, but in experiments to date has required the forcing be imposed within a thicker layer than the OGY-method. Control energy expenditures in both methods are small, representing less than 0.1 percent of the uncontrolled flow's energy.

Keefe, Laurence R.↗
NASA NTRS2003

The Cytoskeleton and Force Response Mechanisms

The long term aim of this project was to define the mechanisms by which cells sense and respond to the physical forces experienced at 1g and missing in microgravity. Identification and characterization of the elements of the cells force response mechanism could provide pathways and molecules to serve as targets for pharmacological intervention to mitigate the pathologic effects of microgravity. Mechanical forces experienced by the organism can be transmitted to cells through molecules that allow cells to bind to the extracellular matrix and through other types of molecules which bind cells to each other. These molecules are coupled in large complexes of proteins to structural elements such as the actin cytoskeleton that give the cell the ability to sense, resist and respond to force. Application of small forces to tissue culture cells causes local elevation of intracellular calcium through stretch activated ion channels, increased tyrosine phosphorylation and a restructuring of the actin cytoskeleton. Using collagen coated iron oxide beads and strong magnets, we can apply different levels of force to cells in culture. We have found that force application causes the cells to polymerize actin at the site of mechanical deformation and unexpectedly, to depolymerize actin across the rest of the cell. Observations of GFP- actin expressing cells demonstrate that actin accumulates at the site of deformation within the first five minutes of force application and is maintained for many tens of minutes after force is removed. Consistent with the reinforcement of the cytoskeletal structures underlying the integrin-bead interaction, force also alters the motion of bound magnetic beads. This effect is seen following the removal of the magnetic field, and is only partially ablated by actin disruption with cytochalsin B. While actin is polymerizing locally at the site of force application, force also stimulates a global reduction in actin filament content within the cells. We have examined the roles of several actin filament disassembly factors in the global reduction of cellular actin filaments. The calcium regulated actin filament severing protein gelsolin is not necessary for the increased actin turnover, as cells derived from gelsolin null and wildtype mice still show a reduction in total actin filament content. Instead, our work suggests that the actin binding protein cofilin may be important for these changes in actin dynamics. Cofilin binds to and enhances the disassembly of actin filaments. Using immunological methods, we observe transient changes in the phosphorylation state of cofilin upon force application that suggests that cofilin may mediate actin filament turnover. Early after force application, cofilin is transiently dephosphorylated, activating its actin disassembly activity. Subsequently, we find a hyper-phosphorylation of cofilin, rendering it inactive. This reduction in cofilin activity may explain the stability of the force induced actin structuttes. In testing this hypothesis, we aimed to generate cells that express the constituitively active kinase (LIM-kinase) that phosphorylates cofilin. lnidial attempts in the cell lines used for the our previous studies proved unsuccessful. While we prepare this work for pubication, we are continuing to study other cell lines and tissue sources to determine whether they show a reduction in F-actin content after force application.

Allen, Philip Goodwin↗
NASA NTRS1991

Hybrid CMS methods with model reduction for assembly of structures

Future on-orbit structures will be designed and built in several stages, each with specific control requirements. Therefore there must be a methodology which can predict the dynamic characteristics of the assembled structure, based on the dynamic characteristics of the subassemblies and their interfaces. The methodology developed by CSC to address this issue is Hybrid Component Mode Synthesis (HCMS). HCMS distinguishes itself from standard component mode synthesis algorithms in the following features: (1) it does not require the subcomponents to have displacement compatible models, which makes it ideal for analyzing the deployment of heterogeneous flexible multibody systems, (2) it incorporates a second-level model reduction scheme at the interface, which makes it much faster than other algorithms and therefore suitable for control purposes, and (3) it does answer specific questions such as 'how does the global fundamental frequency vary if I change the physical parameters of substructure k by a specified amount?'. Because it is based on an energy principle rather than displacement compatibility, this methodology can also help the designer to define an assembly process. Current and future efforts are devoted to applying the HCMS method to design and analyze docking and berthing procedures in orbital construction.

Farhat, Charbel↗
DOE OSTI2026

Enhanced Catalytic Dechlorination of Polyvinyl Chloride (PVC) and H2 Production Enabled by Synergistic Gaδ+/Ga0 Active Sites in Liquid Metal Particles

Polyvinyl chloride (PVC) is ubiquitous yet challenging to recycle due to its tendency to thermally decompose above 250 °C, releasing toxic, corrosive chlorinated compounds, and its inability to melt. Here, we report a catalytic strategy for PVC upcycling at 160 °C using gallium liquid metal particles (Ga-LMP) featuring a dynamic Ga-GaOOH core–shell architecture. These catalysts enable concurrent dechlorination and hydrogen evolution, yielding up to 7% H2 (based on initial hydrogen atoms in PVC) along with a highly dechlorinated (>95%) carbonaceous solid and aqueous HCl. Mechanistic investigations combining X-ray photoelectron spectroscopy, infrared spectroscopy, solid-state NMR, inelastic neutron scattering, and ab initio molecular dynamics reveal a synergistic interplay between Gaδ+ sites in the GaOOH shell and metallic Ga0 in the core. Cationic Ga initiates C–Cl bond activation and HCl formation, while progressive reduction of the shell exposes Ga0 sites that promote C–H activation and H2 evolution. Control experiments with a Ga salt and bulk Ga liquid metal confirmed that neither oxidation state alone can achieve both transformations efficiently. This work establishes a dynamic dual-site paradigm for liquid metal catalysis, in which the in situ evolution and coexistence of oxidized and metallic species enable sequential and cooperative bond activation pathways. These findings provide a general design principle for novel liquid metal catalysts that target challenging polymer transformations under mild conditions.

Zingg, Benjamin [ORNL] (ORCID:0009000914530153)↗