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DOE OSTI2026

Surface Vacancy Engineering Re-Routes First-Cycle Redox for Stabilized Li-Rich Layered Cathodes

We demonstrate that atomic-scale surface disorder can control the first-cycle redox sequence of Li-rich layered oxides, eliminating the detrimental process of oxygen release and lattice collapse that degrades performance. In Li1.14Ni0.32Mn0.54O2 (LNMO), a simple chemical treatment introduces oxygen and transition metal (TM) vacancies confined to the particle surface while preserving the bulk layered framework. Multi-modal synchrotron analyses reveal that these vacancies trigger an early oxygen oxidation below 4.4 V, delay nickel oxidation to higher potential, and suppress the formation of covalent Ni4+─O states. This modified pathway prevents irreversible oxygen release, suppresses manganese dissolution, and maintains metal-oxygen coordination at high voltages. Consequently, the treated cathode delivers higher first-cycle Coulombic efficiency (CE), mitigated voltage fade, and superior capacity retention. By directly linking engineered surface disorder to redox reactions and associated structural transformations, this work establishes a general design principle for durable, high-energy-density cathodes.

Kang, Seongkoo↗

DOE OSTI2025

Chemical Functional Groups Regulate Ion Concentrations and pHs in Nanopores

Understanding ion behaviors in functionalized nanopores is essential to deciphering reactions in both natural and engineered systems, such as sediments, biological ion channels, and membranes. While many efforts have shown the modified ion behaviors in the functionalized nanopores, a direct measurement and analysis to show how chemical functional groups affect ion concentrations in nanopores are critically needed. In this work, we present a plasmonic nanosensor that can measure the local concentrations of protons, anions (phosphate, nitrate, sulfate, and arsenate), and cations (mercury, lead, and copper) in functionalized nanopores, and we compare their concentrations in nanopores with the corresponding bulk concentrations. Notably, chemical functional groups induced ion concentrations differently in nanopores. In pristine nanopores and methyl- and phenyl-functionalized nanopores, we discovered an unexpected concurrence of an enhanced anion concentration and a suppressed cation concentration. In addition, the nanopore pH is dependent on bulk solution compositions and can be lower by 2.5 units, even when the bulk solution is well-buffered. In contrast, for hydrophilic (amine, thiol, and carboxyl) nanopores, pH depended on the p K a of the functional groups, and the heavy metal concentrations depended on chemical interactions with the functional groups. Our findings provide a better understanding of water chemistry in nanopores and can help precisely control ions in nanopores to benefit the design of membrane-based desalination techniques, CO 2 storage, and porous catalysts.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Redox-enabled electronic interrogation and feedback control of hierarchical and networked biological systems

Abstract Microelectronic devices can directly communicate with biology, as electronic information can be transmitted via redox reactions within biological systems. By engineering biology’s native redox networks, we enable electronic interrogation and control of biological systems at several hierarchical levels: proteins, cells, and cell consortia. First, electro-biofabrication facilitates on-device biological component assembly. Then, electrode-actuated redox data transmission and redox-linked synthetic biology allows programming of enzyme activity and closed-loop electrogenetic control of cellular function. Specifically, horseradish peroxidase is assembled onto interdigitated electrodes where electrode-generated hydrogen peroxide controls its activity. E. coli ’s stress response regulon, oxyRS , is rewired to enable algorithm-based feedback control of gene expression, including an eCRISPR module that switches cell-cell quorum sensing communication from one autoinducer to another—creating an electronically controlled ‘bilingual’ cell. Then, these disparate redox-guided devices are wirelessly connected, enabling real-time communication and user-based control. We suggest these methodologies will help us to better understand and develop sophisticated control for biology.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Operando neutron imaging-guided gradient design of Li-ion solid conductor for high-mass-loading cathodes

High-mass-loading cathodes are crucial for achieving high energy density in all-solid-state batteries from the lab scale to industry. However, as mass-loading increases, electrochemical performance is significantly compromised due to sluggish kinetics. In this work, operando neutron imaging is deployed on a high-mass-loading NMC 811 cathode of 33 mg/cm 2 (5.0 mAh/cm 2 ) and directly visualizes the lithiation prioritization of the cathode active material (CAM) from the solid electrolyte membrane side to the current collector side. In addition to the tortuosity, another key limitation on ion transfer in the cathode arises from the mismatch between the uniform distribution of the solid electrolyte (catholyte) in the conventional composite cathode and the non-uniform Li + flux generated by the faradaic reaction of CAMs. Therefore, we engineer a gradient in the catholyte concentration to match the Li + flux distribution as a means of eliminating the ion transfer obstacle. This approach demonstrates enhanced rate performance, even with high-mass-loading cathodes. A LiCoO 2 composite cathode with 100 mg/cm 2 high-mass-loading exhibits an areal capacity of 10.4 mAh/cm 2 at a current density of 2.25 mA/cm 2 . This work provides insight into the ion-transport limitation in thick cathodes and demonstrates an effective gradient design to overcome the kinetic barrier and achieve high battery performance.

Batteries↗

DOE OSTI2024

The reaction mechanism of the Ideonella sakaiensis PETase enzyme

Abstract Polyethylene terephthalate (PET), the most abundantly produced polyester plastic, can be depolymerized by the Ideonella sakaiensis PETase enzyme. Based on multiple PETase crystal structures, the reaction has been proposed to proceed via a two-step serine hydrolase mechanism mediated by a serine-histidine-aspartate catalytic triad. To elucidate the multi-step PETase catalytic mechanism, we use transition path sampling and likelihood maximization to identify optimal reaction coordinates for the PETase enzyme. We predict that deacylation is likely rate-limiting, and the reaction coordinates for both steps include elements describing nucleophilic attack, ester bond cleavage, and the “moving-histidine” mechanism. We find that the flexibility of Trp185 promotes the reaction, providing an explanation for decreased activity observed in mutations that restrict Trp185 motion. Overall, this study uses unbiased computational approaches to reveal the detailed reaction mechanism necessary for further engineering of an important class of enzymes for plastics bioconversion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Probing multiscale dissolution dynamics in natural rocks through microfluidics and compositional analysis

Mineral dissolution significantly impacts many geological systems. Carbon released by diagenesis, carbon sequestration, and acid injection are examples where geochemical reactions, fluid flow, and solute transport are strongly coupled. The complexity in these systems involves interplay between various mechanisms that operate at timescales ranging from microseconds to years. Current experimental techniques characterize dissolution processes using static images that are acquired with long measurement times and/or low spatial resolution. These limitations prevent direct observation of how dissolution reactions progress within an intact rock with spatially heterogeneous mineralogy and morphology. We utilize microfluidic cells embedded with thin rock samples to visualize dissolution with significant temporal resolution (100 ms) in a large observation window (3 × 3 mm). Here we injected acidic fluid into eight shale samples ranging from 8 to 86 wt % carbonate. The pre- and postreaction microstructures are characterized at the scale of pores (0.1 to 1 µm) and fractures (1 to 1,000 µm). We observe that nonreactive particle exposure, fracture morphology, and loss of rock strength are strongly dependent on both the relative volume of reactive grains and their distribution. Time-resolved images of the rock unveil the spatiotemporal dynamics of dissolution, including two-phase flow effects in real time and illustrate the changes in the fracture interface across the range of compositions. Moreover, the dynamical data provide an approach for characterizing reactivity parameters of natural heterogeneous samples when porous media effects are not negligible. The platform and workflow provide real-time characterization of geochemical reactions and inform various subsurface engineering processes.

58 GEOSCIENCES↗

DOE OSTI2020

DRAM for distilling microbial metabolism to automate the curation of microbiome function

Abstract Microbial and viral communities transform the chemistry of Earth's ecosystems, yet the specific reactions catalyzed by these biological engines are hard to decode due to the absence of a scalable, metabolically resolved, annotation software. Here, we present DRAM (Distilled and Refined Annotation of Metabolism), a framework to translate the deluge of microbiome-based genomic information into a catalog of microbial traits. To demonstrate the applicability of DRAM across metabolically diverse genomes, we evaluated DRAM performance on a defined, in silico soil community and previously published human gut metagenomes. We show that DRAM accurately assigned microbial contributions to geochemical cycles and automated the partitioning of gut microbial carbohydrate metabolism at substrate levels. DRAM-v, the viral mode of DRAM, established rules to identify virally-encoded auxiliary metabolic genes (AMGs), resulting in the metabolic categorization of thousands of putative AMGs from soils and guts. Together DRAM and DRAM-v provide critical metabolic profiling capabilities that decipher mechanisms underpinning microbiome function.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Recyclable Design for Retaining High Solar Absorptivity of the Media in CSP

Efficient thermal energy storage is pivotal to lowering the levelized cost of electricity (LCOE) for Concentrating Solar Power (CSP) plants. In solid-particle systems, however, prolonged high-temperature service degrades particle solar absorptivity, eroding overall efficiency. This project demonstrates a hydrogen-assisted recovery process that reliably restores absorptivity to >90 %, offering a practical route to sustain long-term CSP performance. Bench-scale investigations mapped the reduction kinetics of optically faded particles across hydrogen concentrations, temperatures, and residence times. Coupling mass-spectrometric monitoring with machine-learning optimization minimized energy demand while maximizing absorptivity gain. The resulting process window—moderate hydrogen partial pressures, 15–30 min dwell times, and temperatures well below initial calcination levels—cuts energy consumption well below that of incumbent re-blackening methods. A prototype recovery reactor processed multiple 2 kg batches with repeatable outcomes, confirming scalability and operational robustness. Integrated techno-economic analysis indicates material and operating cost reductions exceeding 15 % relative to conventional particle replacement or chemical re-coating, translating directly into lower LCOE for next-generation CSP facilities. By uniting fundamental reaction-kinetics insight with pragmatic engineering, this work advances the solid-particle pathway, delivering a cost-effective, field-deployable solution to one of CSP’s key durability challenges and strengthening the commercial outlook for high-temperature renewable power.

14 SOLAR ENERGY↗

DOE OSTI2023

Intermediate Temperature Proton‐Conducting Solid Oxide Electrolysis Cells with Improved Performance and Durability

Technical understanding: A high-performance and stable intermediate temperature proton-conducting solid oxide electrolysis cell (PCEC) will add significantly to the hydrogen roadmap of EERE. However, the low electrocatalytic activity of the air electrode and the instability of the electrolyte are technical barriers. In this research, we utilized computational fluid dynamic modeling and materials/microstructure engineering to investigate the complex reaction chain and to improve the performance and reliability of the protonic ceramic electrochemical cells. An active and stable Pr 1.8 Ba 0.2 NiO 4+δ -BaZr 0.1 Ce 0.7 Y 0.1 Yb 0.1 O 3-δ (BZCYYb) scaffold conformal coating electrode was rationally designed where the robust Pr 1.8 Ba 0.2 NiO 4+δ functions both as a catalytic active and a protective layer. The PCECs with porosity-optimized scaffold conformal coating electrodes demonstrate 1.46 Acm -2 under 1.3 V at 600°C, which is among the highest in recent years. The final optimization by computational fluid dynamic modeling and conformal coating technique was applied to evolve the PCEC air electrode from Pr 2 NiO 4+δ to Pr 1.8 Ba 0.2 NiO 4+δ -BaZr 0.1 Ce 0.7 Y 0.1 Yb 0.1 O 3-δ scaffold conformal coating. The electrolysis current was boosted from 0.445A/cm 2 to 1.46A/cm 2 at 600°C and 1.3V. A superior low degradation rate of 1mV/kh was achieved in a 5000-hour of operation. Technical effectiveness and economic feasibility: The effectiveness of this TCO conformal coating on electrolyte backbone as air electrode has been proven by long-term demonstration. Based on the highly conductive BZCYYb electrolyte and the TCO steam electrode PNO, this project rationally took advantage of the existent materials to structure a PCEC device with high TRL and low risk. The solution infiltration method used to structure the conformal coating is a standard method used by the solid oxide cell community. Very minimal adoption is needed in the current SOC fabrication process. It is a cost-effective, scalable method for manufacturing, and brings up remarkable impact on the current technical status of PCEC. Benefit to the public: The findings in the research showed the industry that the severe challenge in PCEC can be overcome in a practical way. A various energy-hydrogen ecosystem is not beyond reach. The success of this technology provides sustainable and affordable H 2 to society. It will stimulate investment from the governmental and private sectors in response to the device manufacture and deployment, and the related infrastructure construction. It will generate high-pay domestic jobs and environmental benefits to the general public in the United States.

08 HYDROGEN↗

NASA NTRS1974

Mariner Mars 1971 attitude control subsystem

The Mariner Mars 1971 attitude control subsystem (ACS) is discussed. It is comprised of a sun sensor set, a Canopus tracker, an inertial reference unit, two cold gas reaction control assemblies, two rocket engine gimbal actuators, and an attitude control electronics unit. The subsystem has the following eight operating modes: (1) launch, (2) sun acquisition, (3) roll search, (4) celestial cruise, (5) all-axes inertial, (6) roll inertial, (7) commanded turn, and (8) thrust vector control. In the celestial cruise mode, the position control is held to plus or minus 0.25 deg. Commanded turn rates are plus or minus 0.18 deg/s. The attitude control logic in conjunction with command inputs from other spacecraft subsystems establishes the ACS operating mode. The logic utilizes Sun and Canopus acquisition signals generated within the ACS to perform automatic mode switching so that dependence of ground control is minimized when operating in the sun acquisition, roll search, and celestial cruise modes. The total ACS weight is 65.7 lb, and includes 5.4 lb of nitrogen gas. Total power requirements vary from 9 W for the celestial cruise mode to 54 W for the commanded turn mode.

Edmunds, R. S.↗

NASA NTRS1979

Electromagnetic propulsion alternatives

Mass drivers can serve to propel massive objects by expelling any available material as reaction mass, however, mass driver engines have several limitations such as relatively large payload size and dynamic stability problems. A number of alternative acceleration mechanisms exist which offer advantages for certain applications, such as higher acceleration at a sacrifice in efficiency, smaller possible size and decreased complexity at a sacrifice in service life, etc. The alternative concepts include several variants of the railgun, a family of superconducting slingshot oscillators, a momentum transformer, an impulse induction motor, and a family of hybrid synchronous accelerators. A potential application of considerable interest is the earth-based launching of space cargo or nuclear waste by using off-peak generating capacity to accelerate one ton cargo cylinders at intervals of several minutes.

Kolm, H.↗

NASA NTRS1981

NASA V/STOL Propulsion Control Analysis - Phase I and II program status

NASA-Lewis Research Center initiated the V/STOL Propulsion Control Analysis Program in 1979 in order to take advantage of advanced electronic control technology for the next generation of V/STOL aircraft. The rationale, methods, and criteria developed during Phase I and Phase II of the program are discussed first. The development of an integrated flight and propulsion control system is then described. Most V/STOL aircraft under consideration depend on reaction thrusters or separate lift engines for attitude control and on engine thrust variations for height control. S/CTOL aircraft vector-thrust for pitch control during low speed operation. The baseline propulsion control system provides a thrust level response of 10 rad/sec and a vectoring response of 22 rad/sec. The requirements of the control components include: (1) redundant electronic control computers with minimum software and 100% Fault Coverage; (2) prime reliable electromechanical actuator interfaces; (3) miniature, digitally compatible sensors with easily detected failure modes; and (4) dual element, fail operational fuel pumps.

Miller, R. J.↗

NASA NTRS1982

Shuttle operational expectations

The results of orbital flight tests (OFT) of the Space Shuttle are reviewed, and modifications planned for upcoming operational flights are discussed. The performance of the solid rocket boosters, external tank, main engines, structural system, propulsion system, reaction control system, electric power system, heat rejection system, hydraulic system, avionics, and other systems is described and evaluated as generally highly satisfactory. Payload servicing and deployment were also successfully demonstrated by OFT. Additional facilities planned for the operational flights are briefly described, and improvements that will make the Challenger spacecraft lighter than Columbia, provide it with more thrust, and give it a larger payload are summarized. Some software modifications being introduced are also mentioned.

Abrahamson, J. A.↗

NASA NTRS1999

Human Mars Mission Performance Crew Taxi Profile

This timeline was generated on the Integrated Mission Program (IMP). All burn events over 2 seconds are finite with IMP solving a two point boundary value setup for begin burn time, burn time and control angles. Perigee and apogee shown above are mean orbital values. Significant events are listed. Each finite thrust event has two lines. The first is the beginning time showing the initial conditions, thrust and ISP used. The second has the end burn conditions and the delta v and time of burn. This case is an abort from the 750 x 750 phasing abort, using the taxi's main engines. An abort using the Reaction Control System (RCS) was also investigated but required a large increase in RCS propellant and was abandoned.

Duaro, Vince A.↗

NASA NTRS2003

Mechanical Design of a Performance Test Rig for the Turbine Air-Flow Task (TAFT)

To support development of the Boeing-Rocketdyne RS84 rocket engine, a fill-flow, reaction turbine geometry was integrated into the NASA-MSFC turbine air-flow test facility. A mechanical design was generated which minimized the amount of new hardware while incorporating all test and instrUmentation requirements. This paper provides details of the mechanical design for this Turbine Air-Flow Task (TAFT) test rig. The mechanical design process utilized for this task included the following basic stages: Conceptual Design. Preliminary Design. Detailed Design. Baseline of Design (including Configuration Control and Drawing Revision). Fabrication. Assembly. During the design process, many lessons were learned that should benefit future test rig design projects. Of primary importance are well-defined requirements early in the design process, a thorough detailed design package, and effective communication with both the customer and the fabrication contractors. The test rig provided steady and unsteady pressure data necessary to validate the computational fluid dynamics (CFD) code. The rig also helped characterize the turbine blade loading conditions. Test and CFD analysis results are to be presented in another JANNAF paper.

Xenofos, George↗

NASA NTRS2004

Mechanical Design of a Performance Test Rig for the Turbine Air-Flow Task (TAFT)

To support development of the Boeing-Rocketdyne RS84 rocket engine, a full-flow, reaction turbine geometry was integrated into the NASA-MSFC turbine air-flow test facility. A mechanical design was generated which minimized the amount of new hardware while incorporating all test and instrumentation requirements. This paper provides details of the mechanical design for this Turbine Air-Flow Task (TAFT) test rig. The mechanical design process utilized for this task included the following basic stages: Conceptual Design. Preliminary Design. Detailed Design. Baseline of Design (including Configuration Control and Drawing Revision). Fabrication. Assembly. During the design process, many lessons were learned that should benefit future test rig design projects. Of primary importance are well-defined requirements early in the design process, a thorough detailed design package, and effective communication with both the customer and the fabrication contractors.

Forbes, John C.↗

NASA NTRS1997

Enhancement of Mixing and Reaction in High-speed Combustor Flowfields

Research has been underway for a number of years, both in the United States and abroad, to develop advanced aerospace propulsion systems for use late in this century and beyond. One program is now underway at the NASA Langley Research Research has been underway for a number of years, both in the United States and abroad, to develop advanced aerospace propulsion systems for use late in this century and beyond. One program is now underway at the NASA Langley Research Center to develop a hydrogen-fueled supersonic combustion ramjet (scramjet) that is capable of propelling a vehicle at hypersonic speeds in the atmosphere. A part of that research has been directed toward the optimization of the scramjet combustor and, in particular, the efficiency of fuel-air mixing and reaction taking place in the engine. In the high-speed vehicle configurations currently being considered, achieving a high combustor efficiency becomes particularly difficult. With increasing combustor Mach number, the degree of fuel-air mixing that can be achieved through natural convective and diffusive processes is reduced leading to an overall decrease in combustion efficiency and thrust. Compressible shear layers and jets provide a good model for studying the physical processes occurring in high speed mixing and combustion in a scramjet. Mixing layers are characterized by large scale eddies that form due to the high shear that is present between the fuel and the air streams. These eddies entrain the fuel and air into the mixing region between the fluids leading to increased surface area and locally steep concentration gradients. Molecular diffusion then occurs across the strained interfaces. In an early study of high-speed mixing, Brown and Roshko show that the spreading rate of a supersonic mixing layer decreases with increasing Mach number, exhibiting a factor of three decrease in spread rate as compared with an incompressible mixing layer with the same density ratio. They conclude that the reduced spread rate is primarily due to compressibility. Papamoschou and Roshko also observe that the spreading rate of compressible mixing layers is significantly reduced over that of incompressible layers. To characterize the structure of the flow quantitatively, they define a convective Mach number. The reduction in mixing layer spreading rate is shown in these experiments to correlate well with increasing convective Mach number.

Drummond, J. Philip↗

NASA NTRS2009

Aerothermal Testing for Project Orion Crew Exploration Vehicle

The Project Orion Crew Exploration Vehicle aerothermodynamic experimentation strategy, as it relates to flight database development, is reviewed. Experimental data has been obtained to both validate the computational predictions utilized as part of the database and support the development of engineering models for issues not adequately addressed with computations. An outline is provided of the working groups formed to address the key deficiencies in data and knowledge for blunt reentry vehicles. The facilities utilized to address these deficiencies are reviewed, along with some of the important results obtained thus far. For smooth wall comparisons of computational convective heating predictions against experimental data from several facilities, confidence was gained with the use of algebraic turbulence model solutions as part of the database. For cavities and protuberances, experimental data is being used for screening various designs, plus providing support to the development of engineering models. With the reaction-control system testing, experimental data were acquired on the surface in combination with off-body flow visualization of the jet plumes and interactions. These results are being compared against predictions for improved understanding of aftbody thermal environments and uncertainties.

Berry, Scott A.↗