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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Performance of Windows in Walls With Continuous Insulation

Window openings in walls are a significant contributor to poor thermal performance because of thermal bridging through the framing members (e.g., studs, joists, plates, bracing) and because windows lack the thermal properties of insulation. Window installation guidance for walls with continuous insulation (CI) is critical for continued market growth of this energy efficiency technology. This research project offers window manufacturers a starting point and a potential path toward developing installation instructions for windows over CI. The objectives of the research include evaluating the common method for installing windows in walls with CI, as well as establishing acceptance criteria for evaluating the performance of windows installed in walls with and without CI. The research measures: 1. The performance characteristics (e.g., water management, structural integrity) of windows in walls without CI. 2. The performance of different thicknesses and types of CI used in walls. 3. The performance of different types of window assemblies (e.g., double-hung windows, mulled double-hung windows, mulled casement windows, and slider windows) installed over CI. 4. The performance of window flange types (e.g., rigid mounting and less robust flanges) installed over CI. 5. Installing windows over CI using baseline installation instructions versus window manufacturer installation instructions. The project’s sequential testing protocol consists of the following: • A water penetration resistance testing adapted from two ASTM standards: E331 (uniform static air pressure in four steps) and E547 (cyclic static air pressure) • A temperature cycling adapted from ASTM E2264 Method B (convective hot air) • A service condition wind loading test adapted from ASTM E330 • A six-month vertical displacement observation phase prior to the structural performance testing • A final water penetration resistance test after vertical displacement observation • A structural performance test adapted from ASTM E330. Key research findings include: • The criterion for passing a water penetration resistance test is that there is no water overflowing at the interior face of the studs. If there is any bubbling or slight pooling of water at the sill, then it must recede after the pressure is removed. Excessive leakage and/or water leaking to the interior face of the framing around the window constitutes a failure. • All single double-hung windows installed directly to lumber or over oriented strand board passed all test protocols. • For most wall specimens, the test results showed that the use of foam sheathing did not affect the performance of the window for water leakage. • All wall specimens underwent temperature cycling. The results indicated that temperature cycling had little to no effect on windows installed over foam sheathing. • For wall specimens that underwent six-month vertical displacement monitoring, the results showed that windows installed over foam sheathing do not sag over time. • The single-hung and double-hung windows installed using window manufacturer installation instructions passed the structural performance test, compared to failures observed in windows that were installed using generic installation instructions. The generic and manufacturer installation methods differed on the following construction details: type of fasteners, fastening patterns on the flanges, and window shimming details. • Additional testing is required to determine methods to improve structural pressure performance of slider windows. Potential solutions that would require additional testing may include fastener spacing, different types of fasteners, masonry window clips, construction adhesive, foam sealant, stronger window flange material, and/or straps.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS2016

Greenland Subglacial Drainage Evolution Regulated by Weakly Connected Regions of the Bed

Penetration of surface meltwater to the bed of the Greenland Ice Sheet each summer causes an initial increase in ice speed due to elevated basal water pressure, followed by slowdown in late summer that continues into fall and winter. While this seasonal pattern is commonly explained by an evolution of the subglacial drainage system from an inefficient distributed to efficient channelized configuration, mounting evidence indicates that subglacial channels are unable to explain important aspects of hydrodynamic coupling in late summer and fall. Here we use numerical models of subglacial drainage and ice flow to show that limited, gradual leakage of water and lowering of water pressure in weakly connected regions of the bed can explain the dominant features in late and post melt season ice dynamics. These results suggest that a third weakly connected drainage component should be included in the conceptual model of subglacial hydrology.

Greenland Ice Sheet↗
NASA NTRS1974

Water survey of Canada: Application for use of ERTS-A for retransmission of water resources data

The author has identified the following significant results. Water resources data were retransmitted from nine data collection platforms (DCP) located in remote regions of Canada. The DCPs located in the Arctic operated in temperatures lower than -40 C and the DCP antennas have survived wind speeds of greater than 80 kph and snow loads of a depth of one metre. Ice-out indicators were installed at a few DCP sites. The purpose of these indicators was to enable the detection of the movement of ice out of river channel during spring break-up. The suitability of satellite retransmission as a means of obtaining data from remote areas of Canada continues to be demonstrated. A modest expansion of the DCP network is planned.

Halliday, R. A.↗
NASA NTRS1974

Water survey of Canada: Application for use of ERTS-A for retransmission of water resources data

The author has identified the following significant results. Water resources data including water level, water velocity, precipitation, air temperature, ice condition, DCP battery voltage, and water stage recorder clock operation have been transmitted from remote areas in Canada using the ERTS Data Collection System. The Data Collection Platforms have met all requirements. The suitability of satellite retransmission as a means of obtaining data from remote areas has been demonstrated. The present network of 9 Data Collection Platforms will be expanded to 28 to develop a quasi-operational network.

Halliday, R. A.↗
NASA NTRS1975

Water survey of Canada: Application for use of ERTS-A for retransmission of water resources data

The author has identified the following significant results. Water resources data including water level, water velocity, precipitation, air temperature, ice-out indicator, data collection platform battery check and water stage recorder clock operation have been transmitted from remote areas in Canada using the ERTS Data Collection System. The system has met all requirements. The suitability of satellite retransmission has been demonstrated. The present network will be expanded to 28 in 1975.

Halliday, R. A.↗
DOE OSTI2024

Phase segregation of a composite air electrode unlocks the high performance of reversible protonic ceramic electrochemical cells

One breakthrough in developing highly efficient air electrodes for reversible protonic ceramic electrochemical cells (R-PCECs) is optimizing the sluggish oxygen reduction and water oxidation reactions. Here, we present a novel composite material with a nominal formula of high-entropy Ce 0.2 Ba 0.2 Sr 0.2 La 0.2 Ca 0.2 CoO 3–δ (CBSLCC) that spontaneously self-assembles to three-phase electrocatalysts composed of deficient Ce 0.2–y Ba 0.2 Sr 0.2–x La 0.2–x Ca 0.2 CoO 3–δ (CD-CBSLCC), CeO 2 , and La 0.5 Sr 0.5 CoO 3–δ (LSC). Mechanistic studies corroborate that oxygen reduction may occur on entire air electrode surfaces, followed by water formation preferentially at or near CD-CBSLCC. The CeO 2 phase could provide or consume protons to facilitate the oxygen evolution/reduction kinetics in R-PCECs. The developed electrodes demonstrate a record-high electrochemical performance in dual modes of fuel cells and electrolysis cells, delivering a peak power density of 1.66 W cm –2 at 600 °C and a current density of –1.76 A cm –2 at 1.3 V and 600 °C. Finally, excellent operational stabilities of the fuel cell (200 h at 600 °C), electrolysis cell (200 h at 600 °C), and reversible cycling (548 h at 550 °C) provide a promising and reliable step towards realizing the commercialization of R-PCECs.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Uptake and elimination of 137Cs in aquatic biota inhabiting a contaminated effluent canal

Radiocesium (137Cs) is among the most prevalent and concerning radionuclide released from anthropogenic activities due to its relatively slow decay time and high bioavailability. Numerous studies have reported activity concentrations of 137Cs in exposed biota, but few have assessed detailed toxicokinetics. The objective of our study was to quantify and compare the uptake and elimination of 137Cs in aquatic taxa from multiple classes with different ecological roles inhabiting a canal contaminated from nuclear production activities on the Savannah River Site in South Carolina, USA. We tracked accumulation and elimination of 137Cs in four understudied aquatic species: one aquatic macrophyte [American white water lily (Nymphae odorata), two benthic associated omnivorous species (American bullfrog (Lithobates catesbeianus) and red swamp crayfish (Procambarus clarkii), and one pelagic carnivorous fish (Eastern mosquitofish (Gambusia holbrooki)]. We monitored accumulation of 137Cs from initial exposure until equilibrium for biota restricted within the canal and subsequently tracked elimination of 137Cs over time by moving organisms from the canal to a nearby reference pond. Results indicated bullfrog tadpoles reached 95 % equilibrium in approximately 9 days, the fastest among the species evaluated. After bullfrog tadpoles, the next fastest time to equilibrium was achieved by red swamp crayfish (51 days) followed by mosquitofish (86 days). At equilibrium, bullfrog tadpoles were found to have similar 137Cs activity concentrations to mosquitofish (3.16 and 3.57 Bq/g, respectively), and both were significantly higher than red swamp crayfish (1.77 Bq/g). For elimination, we found biological half-lives to range between 8 and 43 days with bullfrog tadpoles eliminating 137Cs the fastest followed by water lilies, mosquitofish, and red swamp crayfish. Overall, we found the uptake and elimination of 137Cs to vary widely among our studied species, but benthic organisms are not at an increased risk to accumulate 137Cs compared to organisms in less frequent contact with the sediment.

Benthic organism Bioaccumulation Bioindicator Elim↗
NASA NTRS2008

Post-Landing Orion Crew Survival in Warm Ocean Areas: A Case Study in Iterative Environmental Design

The Orion crew module (CM) is being designed to perform survivable land and water landings. There are many issues associated with post-landing crew survival. In general, the most challenging of the realistic Orion landing scenarios from an environmental control standpoint is the off-nominal water landing. Available power and other consumables will be very limited after landing, and it may not be possible to provide full environmental control within the crew cabin for very long after splashdown. Given the bulk and thermal insulation characteristics of the crew-worn pressure suits, landing in a warm tropical ocean area would pose a risk to crew survival from elevated core body temperatures, if for some reason the crewmembers were not able to remove their suits and/or exit the vehicle. This paper summarizes the analyses performed and conclusions reached regarding post-landing crew survival following a water landing, from the standpoint of the crew s core body temperatures.

Rains, George E.↗
DOE OSTI2020

SRS Strategy for Tank 3 Salt Dissolution - Performance and Lessons Learned - 20441

The Savannah River Site (SRS) Tank Farms have 51 underground waste tanks used to store and process liquid nuclear waste materials. There are 4 different tank types, ranging in capacity from 2,840,000 to 4,920,000 L (750,000 to 1,300,000 Gal). Twenty-four of the tanks are older style and do not meet full secondary containment standards. The older style tanks are the initial focus of waste removal efforts for tank closure at SRS. Eight of these twenty-four tanks have completed waste removal and are filled with grout. Prior to salt dissolution, Tank 3 was a dry salt tank that contained 5.06 m (199.3 in) of salt and sludge waste. Additional salt waste was present on cooling coils above the salt layer up to approximately 5.59 m (220 in). Three mixing eductors were installed in Tank 3 to aid in dissolving salt waste in three tank riser access ports. A transfer pump was installed, and the transfer pump suction was located 25.4 cm (10 in) from the tank bottom. Well water was added to the tank through a downcomer until the dry bulk salt was covered with liquid. During the initial fill of Tank 3, approximately 242,000 L (64,000 Gal) of rain water were added from periodic F-Tank Farm (FTF) Catch Tank additions and approximately 17,000 L (4,500 Gal) of well water were added. Following liquid additions to cover the dry bulk salt, well water was added through the three mixing eductors in batches during each stage. Additionally, during the salt dissolution campaigns, the FTF Catch Tank was utilized to add rain water through a downcomer in the center tank riser access port as needed for volume relief in the FTF Catch Tank. Following liquid additions, the water was recirculated (internal to the tank) using the transfer pump, and a sample was pulled to confirm the target specific gravity (SpG) of the dissolved salt solution was achieved. The dissolved salt solution was then transferred to the receipt tank (Tank 7), and the mixing eductors were lowered as close to the new bulk salt layer as possible, to support subsequent dissolution campaigns. While the mixing jets were able to dissolve salt successfully in Tank 3, they did not do so in a completely uniform manner. Throughout dissolution, mounds were discovered under Riser 1, Riser 2, and the Center Riser. The mixing jets dissolved the salt around the edges of the tank well but were not as effective toward the center of the tank. FTF Catch Tank additions through the center tank riser access port downcomer were required to impact the mound under the center tank riser. FTF Catch Tank additions were sporadic as they were dependent on rainfall in the area. Additionally, all mixing jets were rarely able to be lowered to the same elevation, indicating some mounding in the bulk salt layer. Indexing of the mixing jets was also utilized to impact the salt mounds. Overall, Tank 3 salt dissolution was successful as approximately 1,476,000 L (390,000 Gal) of dissolved salt solution was transferred to Tank 7 over six stages. Slightly less than 852,000 L (225,000 Gal) of water were added to Tank 3. The original material balance prediction estimated that the bulk salt level in Tank 3 would be 3.88 m (152.8 in) after six salt dissolution stages. After six stages the actual bulk salt level was 3.38 m (133 in). This paper will discuss the salt removal strategy, each salt dissolution stage, and lessons learned for future salt dissolution. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

The Roles of Oil–Water Interfaces in Forming Ultrasmall CaSO 4 Nanoparticles

In natural and engineered environmental systems, calcium sulfate (CaSO 4 ) nucleation commonly occurs at dynamic liquid–liquid interfaces. Although CaSO 4 is one of the most common minerals in oil spills and oil–water separation, the mechanisms driving its nucleation at these liquid–liquid interfaces remain poorly understood. Here, in this study, using in situ small-angle X-ray scattering (SAXS), we examined CaSO 4 nucleation at oil–water interfaces and found that within 60 minutes of reaction, short rod-shaped nanoparticles (with a radius of gyration (R g ) of 17.2 ± 2.7 nm and a length of 38.2 ± 5.8 nm) had formed preferentially at the interfaces. Wide-angle X-ray scattering (WAXS) analysis identified these nanoparticles as gypsum (CaSO 4 ·2H 2 O). In addition, spherial nanoparticles measuring 4.1 nm in diameter were observed at oil–water interfaces, where surface-enhanced Raman spectroscopy (SERS) revealed an elevated pH compared to the bulk solution. The negatively charged oil–water interfaces preferentially adsorb calcium ions, collectively promoting CaSO 4 formation there. CaSO 4 particle formation at the oil–water interface follows a nonclassical nucleation (N-CNT) pathway by forming ultrasmall amorphous spherical particles which then aggregate to form intermediate nanoparticles, subsequently growing into nanorod-shaped gypsum. These findings of this study provide insights into mineral scaling during membrane separation and can inform more efficient oil transport in energy recovery systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2018

VLTI-GRAVITY Measurements of Cool Evolved Stars I. Variable Photosphere and Extended Atmosphere of the Mira Star R Peg

Context. Dynamic model atmospheres of Mira stars predict variabilities in the photospheric radius and in atmospheric molecular layers which are not yet strongly constrained by observations. Aim. Here we measure the variability of the oxygen-rich Mira star R Peg in near-continuum and molecular bands. Methods. We used near-infrared K-band spectro-interferometry with a spectral resolution of about 4000 obtained at four epochs between post-maximum and minimum visual phases employing the newly available GRAVITY beam combiner at the Very Large Telescope Interferometer (VLTI). Results. Our observations show a continuum radius that is anti-correlated with the visual lightcurve. Uniform disc (UD) angular diameters at a near-continuum wavelength of 2.24 m are steadily increasing with values of 8.7 0.1 mas, 9.4 0.1 mas, 9.8 0.1 mas, and 9.9 0.1 mas at visual phases of 0.15, 0.36, 0.45, 0.53, respectively. UD diameters at a bandpass around 2.05 m, dominated by water vapour, follow the near-continuum variability at larger UD diameters between 10.7 mas and 11.7 mas. UD diameters at the CO 2-0 bandhead, instead, are correlated with the visual lightcurve and anti-correlated with the near-continuum UD diameters, with values between 12.3 mas and 11.7 mas. Conclusions. The observed anti-correlation between continuum radius and visual lightcurve is consistent with an earlier study of the oxygen-rich Mira S Lac, and with recent 1D CODEX dynamic model atmosphere predictions. The amplitude of the variation is comparable to the earlier observations of S Lac, and smaller than predicted by CODEX models. The wavelength-dependent visibility variations at our epochs can be reproduced by a set of CODEX models at model phases between 0.3 and 0.6. The anti-correlation of water vapour and CO contributions at our epochs suggests that these molecules undergo different processes in the extended atmosphere along the stellar cycle. The newly available GRAVITY instrument is suited to conducting longer time series observations, which are needed to provide strong constraints on the model-predicted intra- and inter-cycle variability.

photospheric radius↗
DOE OSTI2025

Techno-economic evaluation of emission control configurations for AMP/PZ-based post-combustion CO 2 capture

Minimizing the environmental impacts of amine-based post-combustion carbon capture technologies is essential for regulatory compliance and public acceptance. Experimental campaigns at RWE's CO 2 capture pilot plant in Niederaussem using CESAR1 demonstrated that combining existing emission abatement technologies can substantially reduce the concentration of amines and degradation products in the CO 2 -depleted flue gas to below the detection limit of an infrared spectrometer. The campaign confirmed that a proprietary dry bed technology (OEASE aerozone™) or a second water wash can reduce AMP and PZ emissions to below 1 mg/Nm 3 . However, an acid or chemically active wash downstream of the water wash is necessary to reduce NH 3 emissions to very low levels (<2 mg/Nm 3 ). Combining a dry bed with an acid wash significantly reduces both the required acid solution and the resulting acid waste. The techno-economic analysis indicates that implementing emission mitigation technologies provides substantial environmental benefits for the CESAR1 process, with only a marginal increase (<1 €/tCO 2 ) in both the carbon capture cost (CCC) and CO 2 avoidance cost (CAC). The additional capital cost associated with extra column packing is offset by operational cost savings from reduced solvent losses. For stringent emission permits targeting NH 3 , a configuration combining a dry bed upstream of the water wash followed by an acid wash achieves the best balance between emission control and cost efficiency. This configuration results in a Levelized Cost of Electricity (LCOE) of 143 €/MWh, a CCC of 45.4 €/tCO 2 , and a CAC of 88.4 €/tCO 2 .

AMP↗
DOE OSTI2024

Mechanistic study of direct coupling of CO 2 and C 2 H 4 over atomically dispersed metal at graphene edges

Direct coupling of CO 2 and ethylene (hereinafter DCCE) to acrylic acid is valuable for valorizing CO 2 to manufacture acrylate-derived products. However, previous studies in DCCE have been limited on molecular catalysts with challenges in improving catalytic performance. In this work, we employed density functional theory calculations and ab initio molecular dynamics simulations to investigate the heterogeneous catalysis of DCCE over atomically dispersed metal centers at nitrogen-doped zigzag edge of graphene. Based on competitive adsorption and structural stability, Mo, Cr, V, Ru, and Ni active sites are chosen to explore the reaction kinetics. Here, we find that the activation barriers are determined by the charge redistribution at transition states, which explains the trend of activity for the C-C coupling and the hydrogen transfer, two key steps in DCCE. Furthermore, we show that the intramolecular hydrogen transfer (rate-limiting step) is hindered due to the lack of local coordinate at the active sites. We thus propose to use co-adsorbed water as a “proton-exchanger” following a water-assisted route, and show that the activation barriers are reduced over all metal centers. Particularly, water promotes the hydrogen transfer over metals with strong CO 2 -ethylene co-activation and facile C-C coupling kinetics, which could be considered promising for DCCE. In both mechanisms, the stability of metallactone intermediate can be used to predict the catalytic activity. It is anticipated that the insights from this work can provide guidelines for mimicking well-defined multifunctional active sites in molecular catalysts to design heterogeneous catalysts for such C-C coupling, which advances catalytic utilization of CO 2 .

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

Selective leaching and solvent extraction of Lithium from spent batteries

Pre-extracting Li from spent lithium-ion batteries (LIBs) is crucial because the recovery efficiency of Li is low after other critical metals have been extracted. Traditional methods involving black mass roasting followed by water leaching have resulted in the extraction of 76 % Li and 61 % Al. However, pre-leaching Li from pretreated black mass using an oxalic acid solution at both ambient and elevated temperatures significantly improved results, achieving 98.1 % Li, 99.5 % Al, and 100 % Fe extraction while leaving Ni, Co, Mn, and Cu behind under optimal conditions. Oxalic acid crystals were recovered by refrigerating the leach solution at temperatures below 5 °C and were reused with nearly identical leaching efficiency. Selective extraction of Li from the oxalate leach solution was achieved using Cyanex® 936P under optimal conditions. Here, due to its extremely low Li extraction efficiency, Dichloromethane proved unsuitable as a diluent. Comparative extraction tests using Cyanex® 936P, Cyanex® 272, and DEHPA in kerosene demonstrated that Cyanex® 936P is an excellent extractant for Li, effectively separating it from other impurities. Under optimal conditions, 98.8 % of available Li was extracted using 20 % Cyanex® 936P, compared to 51.1 % with Cyanex® 272 and 39.9 % with DEHPA in kerosene. Additionally, stripping Li from Cyanex® 936P using H 2 SO 4 and HCl was explored, with HCl yielding the best performance.

Black mass↗
DOE OSTI2023

Interaction of methanol with a layered α-Sn(IV) phosphate on its surface: A solid-state NMR study

Here, a layered crystalline phosphate, α-Sn(HPO 4 ) 2 ·H 2 O, treated with CD 3 OD was characterized by the 31 P, 119 Sn, 1 H and 2 H solid-state NMR techniques. The 2 H solid-echo MAS NMR spectra of the product have unexpectedly revealed deuterated hydronium ions on the surface of this material instead of intercalated methanol. According to the 13 C NMR and GC–MS studies, these ions are formed by water molecules following a dehydration of the methanol-d 4 to yield deuterated dimethyl ether.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Facile hyperpolarization chemistry for molecular imaging and metabolic tracking of [1– 13 C]pyruvate in vivo

Hyperpolarization chemistry based on reversible exchange of parahydrogen, also known as Signal Amplification By Reversible Exchange (SABRE), is a particularly simple approach to attain high levels of nuclear spin hyperpolarization, which can enhance NMR and MRI signals by many orders of magnitude. SABRE has received significant attention in the scientific community since its inception because of its relative experimental simplicity and its broad applicability to a wide range of molecules, however, in vivo detection of molecular probes hyperpolarized by SABRE has remained elusive. Here we describe a first demonstration of SABRE-hyperpolarized contrast detected in vivo, specifically using hyperpolarized [1– 13 C]pyruvate. Biocompatible formulations of hyperpolarized [1– 13 C]pyruvate in, both, methanol-water, and ethanol-water mixtures followed by dilution with saline and catalyst filtration were prepared and injected into healthy Sprague Dawley and Wistar rats. Effective hyperpolarization-catalyst removal was performed with silica filters without major losses in hyperpolarization. Metabolic conversion of pyruvate to lactate, alanine, and bicarbonate was detected in vivo. Pyruvate-hydrate was also observed as a minor byproduct. Measurements were performed on the liver and kidney at 4.7 T via time-resolved spectroscopy and chemical-shift-resolved MRI. In addition, whole-body metabolic measurements were obtained using a cryogen-free 1.5 T MRI system, illustrating the utility of combining lower-cost MRI systems with simple, low-cost hyperpolarization chemistry to develop safe and scalable molecular imaging.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Oxidation and Reduction of Polycrystalline Cerium Oxide Thin Films in Hydrogen

This study investigates the oxidation state of ceria thin films' surface and subsurface under 100 mTorr hydrogen using ambient pressure X-ray photoelectron spectroscopy. We examine the influence of the initial oxidation state and sample temperature (25-450 °C) on the interaction with hydrogen. Our findings reveal that the oxidation state during hydrogen interaction involves a complex interplay between oxidizing hydride formation, reducing thermal reduction, and reducing formation of hydroxyls followed by water desorption. In all studied conditions, the subsurface exhibits a higher degree of oxidation compared to the surface, with a more subtle difference for the reduced sample. The reduced samples are significantly hydroxylated and covered with molecular water at 25 °C. We also investigate the impact of water vapor impurities in hydrogen. We find that although 1 × 10 -6 Torr water vapor oxidizes ceria, it is probably not the primary driver behind the oxidation of reduced ceria in the presence of hydrogen.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Revealing ultrafast proton-transfer-mediated autoionization as a source of low-energy electrons in hydrogen-bonded systems

Ionizing radiation can trigger ultrafast proton transfer, a central mechanism in many chemical and biological functions, that in turn can enable or suppress electron relaxation processes and consequently cause abrupt changes in the reaction pathway. This study combines theory and experiment to probe ultrafast relaxation and dissociation in water dimers following inner- and outer-valence photoionization. By tracking electron and nuclear motion simultaneously, we reveal competing fragmentation pathways that produce low-energy electrons, which are key agents in radiation-induced chemistry, including DNA damage. While low-energy electrons are known to arise via intermolecular Coulombic decay, here we identify a faster relaxation mechanism gated by proton transfer following inner-valence ionization, which we call proton-transfer-mediated autoionization. Occurring within 10 femtoseconds, this process alters fragmentation outcomes, yielding either D 3 O + + OD + or D 2 O + + D 2 O + , depending on the interplay of proton migration and hydrogen back-transfer. Our findings underscore the intricate coupling between electronic and nuclear dynamics in hydrogen-bonded systems and establish proton-transfer-mediated autoionization as a significant pathway for low-energy electron generation.

Atomic and molecular interactions with photons↗