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NASA NTRS1967

Liquid propulsion

The Resonant Combustion Program uses a bombing technique to precipitate the transition from the steady state to the resonant, or oscillatory, rocket combustion mode. The initial pressure disturbance produced by the high-explosive device, when exploded in a nonreactive environment of cold N2 gas, is a blast-wave having an initial amplitude of several thousand psi (within a radius of approximately one inch from the bomb case) which is still several hundred psi strong even at a radius of 4 to 5 in. The use of such a severe triggering disturbance has brought up the question of whether or not the violent sustained oscillatory mode observed in this program is forced by the character of the initial disturbance itself.

INJECTOR↗

DOE OSTI2024

Controlled molecule injector for cold, dense, and pure molecular beams at the European x-ray free-electron laser

A permanently available molecular-beam injection setup for controlled molecules (COMO) was installed and commissioned at the small quantum systems (SQS) instrument at the European x-ray free-electron laser (EuXFEL). A b-type electrostatic deflector allows for pure state-, size-, and isomer-selected samples of polar molecules and clusters. The source provides a rotationally cold (T ≈ 1 K) and dense (ρ ≈ 10 8 cm −3 ) molecular beam with pulse durations up to 100 µs generated by a new version of the Even-Lavie valve. Here, a performance overview of the COMO setup is presented along with characterization experiments performed both with an optical laser at the Center for Free-Electron-Laser Science and with x rays at EuXFEL under burst-mode operation. COMO was designed to be attached to different instruments at the EuXFEL, in particular, the SQS and single particles, clusters, and biomolecules (SPB) instruments. This advanced controlled-molecules injection setup enables x-ray free-electron laser studies using highly defined samples with soft and hard x-ray FEL radiation for applications ranging from atomic, molecular, and cluster physics to elementary processes in chemistry and biology.

He, Lanhai↗

DOE OSTI2025

From the laboratory to space: unveiling isomeric diversity of C 5 H 2 in the reaction of tricarbon (C 3 , X 1 Σ g + ) with the vinyl radical (C 2 H 3 , X 2 A′)

By connecting laboratory dynamics with cosmic observables, this work highlights the critical role of reactions between highly reactive species in shaping the molecular inventory of the interstellar medium and opens new windows into the spectroscopically elusive corners of astrochemical complexity. The gas phase formation of distinct C 5 H 2 isomers is explored through the bimolecular reaction of tricarbon (C 3 , X 1 Σ + g ) with the vinyl radical (C 2 H 3 , X 2 A′) at a collision energy of 44 ± 1 kJ mol −1 employing the crossed molecular beam technique augmented by electronic structure and Rice–Ramsperger–Kassel–Marcus (RRKM) calculations. This barrierless and exoergic reaction follows indirect dynamics and is initiated by the addition of tricarbon to the radical center of the vinyl radical forming a Cs symmetric doublet collisional complex (CCCCHCH 2 ). Subsequent low-barrier isomerization steps culminate in the resonantly stabilized 2,4-pentadiynyl-1 radical (CHCCCCH 2 ), which decomposes via atomic hydrogen loss. Statistical calculations identify linear, triplet pentadiynylidene (p2, X 3 Σ − g ) as the dominant product, while singlet carbenes ethynylcyclopropenylidene (p1, X 1 A′), pentatetraenylidene (p3, X 1 A 1 ), and ethynylpropadienylidene (p4, X 1 A′) are formed with lower branching ratios. The least stable isomer, 2-cyclopropen-1-ylidenethenylidene (‘eiffelene’; p5, X 1 A 1 ), remains thermodynamically feasible, but exhibits negligible branching ratios. Two isomers detected in TMC-1 to date (p1 and p3) possess significant dipole moments making them amenable to radio telescopic observations, whereas linear pentadiynylidene (p2; D ∞h ) is only traceable via infrared spectroscopy or through its cyanopentadiynylidene derivative (HCCCCCCN). This study highlights the isomer diversity accessed in the low temperature hydrocarbon chemistry of barrierless and exoergic bimolecular reactions involving two unstable, reactants in cold molecular clouds.

Medvedkov, Iakov A. [University of Hawai'i at Mano↗

DOE OSTI2020

AGR-3/4 TRISO Fuel Compact Ceramography

The combined third and fourth irradiation in the Advanced Gas Reactor (AGR) program (AGR-3/4) contained tristructural isotropic (TRISO)-coated particle fuel and designed-to-fail (DTF) fuel particles. The DTF particles were only coated with highly anisotropic pyrocarbon (PyC) so they would purposely fail during the AGR-3/4 irradiation and provide a source of fission products for measurement. To observe the post-irradiation morphology of these DTF particles and the TRISO-coated particles, three AGR-3/4 compacts were mounted in epoxy, sectioned above their centerlines, and ground/polished. Three rounds of grinding/polishing and optical microscopy were performed so that the particles could be observed at multiple planes. Each compact contained approximately 1,872 TRISO particles and exactly 20 DTF particles. The three AGR-3/4 compacts examined covered a wide temperature range and featured both the hottest average irradiation temperature (1375°C) and the coldest/lowest burnup (872°C and 5.5% fissions per initial metal atom) of any compacts to undergo post-irradiation examination (PIE) in the AGR program to date. A total of 29 DTF particles were located and observed via microscopy across the three compacts. All the DTF particles observed via microscopy had completely failed PyC coatings. Some different DTF kernel and PyC morphologies were observed that have been attributed to the differences in irradiation temperature and/or burnup. At low and medium irradiation temperatures (roughly 850 to 1050°C), it appears irradiation-induced dimensional changes in the DTF PyC caused it to fracture and fold in on itself, and the kernel deformed to accommodate this PyC deformation. The extent of DTF kernel deformation to accommodate DTF PyC buckling tended to be greater for the medium-temperature fuel compared to the cold fuel. In the high-irradiation-temperature compact (1375°C), the DTF PyC layer appears to have completely reacted chemically with the kernel material. The only material surrounding the DTF particles in this hot compact resembles the compact matrix material. Observations of the TRISO-coated driver fuel particles and fuel compact graphitic matrix were also made. The TRISO particle kernels in the medium-temperature compact (1047°C), and many in the high-temperature compact (1375°C), showed morphologies consistent with what was seen in AGR-1 and AGR-2. In other TRISO particles from the high-temperature compact, a spatial gradient in the kernel appearance was evident. Here the cool side of the kernel (away from the center of the compact) had a much darker appearance (like that of the buffer and pyrocarbon). This is the first observation of this kind of kernel spatial gradient in AGR fuel. It is believed that the high irradiation temperature of that compact (an average of 1375°C) activates or accelerates an unidentified chemical reaction, and the temperature gradient within the fuel causes a sharp spatial gradient. The low-temperature/low-burnup compact also showed unique kernel morphologies where the TRISO-coated particles had clearly distinguishable oxide and carbide phases at the center of the kernel, an oxide rind surrounding this, and remnants of a carbide skin surrounding the oxide rind. These are features observed in the as-fabricated fuel that are no longer present in higher burnup fuel. Occasional gaps between the outer pyrolytic carbon (OPyC) and graphitic matrix material were observed in all compacts. Gaps were most often found in the small, matrix-filled spaces between adjacent particles. Finally, buffer morphologies in AGR-3/4 TRISO particles were like those observed in AGR-1 and AGR-2, and the buffer fracture frequencies in AGR-3/4 and AGR-2 TRISO particles were plotted versus fast neutron fluence and irradiation temperature. In AGR-3/4 the buffer fracture rate was highest (23%) for an irradiation temperature of 1047°C and a fast fluence of 5.18E25 n/m 2 . Increasing the irradiation temperature to 1375°C reduced the buffer fracture rate to 14%. Reducing the irradiation temperature to 872°C and the fast fluence by a factor of 3 reduced the buffer fracture rate to 7%. The temperature and fluence dependencies observed for AGR-3/4 buffer fracture were consistent with those observed in AGR-2. Lower fluences and/or higher temperatures significantly reduced the buffer fracture frequencies. Lower buffer fracture frequencies were also observed at lower temperatures as long as the fluence was also significantly reduced. This is believed to be due to lower fluence resulting in less irradiation-induced dimensional change (shrinkage) of the buffer, and a higher temperature promoting enhanced creep relaxation of stresses within the buffer, leading to less buffer fracture.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Machine learning approaches to streamline and enhance the analysis of multiscale imaging data for bioaerosol and soil particles

Bioaerosol and soil particles are ubiquitous in the environment. They are multicomponent and complex in nature displaying mixed inorganic and organic components. The way components are mixed in a bioaerosol sample is referred to as its mixing state. Soil particles are also a mixture of inorganic (mineral) and organic (soil organic matter) components. Bioaerosol particles contribute to a major fraction of coarse mode atmospheric particles, especially in the tropical areas, contributing up to 80 % of the particle mass concentration. The mixing state of particles is crucial to evaluate because it impacts several important environmental processes such as warm and cold cloud formation and radiation budget. Mixing states in aerosols are accompanied by chemical reactions across solid-liquid-gas interfaces. In this study, we utilized elemental compositions and microcopy images of thousands of atmospheric particles acquired by computer-controlled scanning electron microscope equipped with an energy-dispersive x-ray spectrometer to compute the mixing state of atmospheric particles. A 2D convolutional neural network (CNN), also known as convnet, was used to model the relationship between low resolution imaging data and higher resolution spectroscopy data, with the former as training input and the latter as target output. Two types of CNNs were implemented and tested; a basic CNN and an Inception-v3 network. For binary classification, the basic CNN achieved an accuracy of 84.29 % across all atom types, and the Inception-v3-like network achieved an accuracy 85.51 %. This study demonstrates the applicability of deep learning to handle large amounts of imaging/chemical spectroscopy data efficiently and evaluate particle mixing state from a range of environmental samples.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Chemical and morphological evolution of hybrid conversion coatings in low-Earth orbit space environment

Understanding how protective coatings respond to the harsh low-Earth orbit (LEO) environment is essential for ensuring the safety, longevity, and cost-effectiveness of spacecraft. In particular, identifying environmentally friendly, non-chromate alternatives that can maintain performance under such conditions has both technological and regulatory significance. This study investigates the environmental stability of zirconium-based hybrid conversion coatings with Cu additives (Cu10 and Cu20) applied to cold-rolled steel, tested in the Materials International Space Station Experiment (MISSE) outside the International Space Station (ISS). Chemical and morphological analyses were carried out using a combination of electron microscopy and X-ray spectroscopy techniques, including scanning electron microscopy (SEM), scanning transmission electron microscopy with energy-dispersive X-ray spectroscopy (STEM-EDS), X-ray photoelectron spectroscopy (XPS), and X-ray absorption near-edge structure (XANES) spectroscopy. After exposure outside the ISS, all coatings remained structurally intact, with all exhibiting a uniform Zr-rich matrix and embedded Cu-rich clusters, while a thin Si-rich surface layer developed from interaction with space environments. Depth-resolved XPS showed a layered structure with CuO on the surface, Cu 2 O, and partial Zr(IV) reduction near Cu-rich sites, evidence of Atomic Oxygen (AO)-driven surface oxidation. These results demonstrate that Cu–Zr coatings maintain their chemical integrity and microstructure in harsh space environments, offering a non-chromate alternative for long-term aerospace protection. These insights provide valuable guidance for developing next-generation protective coatings that combine environmental sustainability with the reliability required for future aerospace and orbital applications.

36 MATERIALS SCIENCE↗

NASA NTRS2017

The Astromaterials X-Ray Computed Tomography Laboratory at Johnson Space Center

The Astromaterials Acquisition and Curation Office at NASA's Johnson Space Center (hereafter JSC curation) is the past, present, and future home of all of NASA's astromaterials sample collections. JSC curation currently houses all or part of nine different sample collections: (1) Apollo samples (1969), (2) Lunar samples (1972), (3) Antarctic meteorites (1976), (4) Cosmic Dust particles (1981), (5) Microparticle Impact Collection (1985), (6) Genesis solar wind atoms (2004); (7) Stardust comet Wild-2 particles (2006), (8) Stardust interstellar particles (2006), and (9) Hayabusa asteroid Itokawa particles (2010). Each sample collection is housed in a dedicated clean room, or suite of clean rooms, that is tailored to the requirements of that sample collection. Our primary goals are to maintain the long-term integrity of the samples and ensure that the samples are distributed for scientific study in a fair, timely, and responsible manner, thus maximizing the return on each sample. Part of the curation process is planning for the future, and we also perform fundamental research in advanced curation initiatives. Advanced Curation is tasked with developing procedures, technology, and data sets necessary for curating new types of sample collections, or getting new results from existing sample collections [2]. We are (and have been) planning for future curation, including cold curation, extended curation of ices and volatiles, curation of samples with special chemical considerations such as perchlorate-rich samples, and curation of organically- and biologically-sensitive samples. As part of these advanced curation efforts we are augmenting our analytical facilities as well. A micro X-Ray computed tomography (micro-XCT) laboratory dedicated to the study of astromaterials will be coming online this spring within the JSC Curation office, and we plan to add additional facilities that will enable nondestructive (or minimally-destructive) analyses of astromaterials in the near future (micro-XRF, confocal imaging Raman Spectroscopy). These facilities will be available to: (1) develop sample handling and storage techniques for future sample return missions; (2) be utilized by PET for future sample return missions; (3) be used for retroactive PET (Positron Emission Tomography)-style analyses of our existing collections; and (4) for periodic assessments of the existing sample collections. Here we describe the new micro-XCT system, as well as some of the ongoing or anticipated applications of the instrument.

Zeigler, R. A.↗

NASA NTRS2017

The Astromaterials X-Ray Computed Tomography Laboratory at Johnson Space Center

Zeigler, R. A.↗

DOE OSTI2021

Chicago Pile-1 paved the way for nuclear science and a lab in Los Alamos First self-sustaining nuclear chain reaction was nearly 80 years ago

On a bitter-cold winter day, 43 scientists gathered at an abandoned squash court at the University of Chicago where they would ultimately enable a secret lab in Los Alamos to change the world just years later. It was December 2, 1942. The group, led by Italian physicist and Nobel laureate Enrico Fermi, stacked graphite bricks, piling 57 layers that totaled more than 770,000 pounds. Later named Chicago Pile-1, their goal was to create the world’s first self-sustaining, controlled nuclear chain reaction. Inside the approximately 20-feet-tall pile were smaller blocks of uranium and control rods that, when removed, would cause the reaction to go critical – meaning create a nuclear chain reaction. It was roughly $1 million worth of materials, equivalent to nearly $16 million today, and a concept that a nuclear chain reaction would allow the weaponization of the atom. “Its success would be the crucial proof needed to know it would be possible to create an atomic bomb,” said LANL Historian Roger Meade (C-NR). “This was the precursor to the Lab we have today, nearly 80 years later.”

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1990

Transition from moving to stationary double layers in a single-ended Q machine

Large-amplitude (less than about 100 percent) relaxation oscillations in the plasma potential are known to be generated when the cold endplate of a single-ended Q machine is biased positively. These oscillations are associated with double layers that form near the hot plate (plasma source) and travel toward the endplate at about the ion-acoustic velocity. At the endplate they dissolve and then form again near the hot plate, the entire process repeating itself in a regular manner. By admitting a sufficient amount of neutral gas into the system, the moving double layers were slowed down and eventually stopped. The production of stationary double layers requires an ion source on the high-potential side of the double layers. These ions are provided by ionization of the neutral gas by electrons that are accelerated through the double layer. The dependence of the critical neutral gas pressure required for stationary double-layer formation on endplate voltage, magnetic field strength, and neutral atom mass has been examined. These results are discussed in terms of a simple model of ion production and loss, including ion losses across the magnetic field.

Song, Bin↗

NASA NTRS2018

Detailed Study of the Formation of Sugar Derivatives Produced from the UV Irradiation of Astrophysical Ice Analogs

Carbonaceous meteorites such as Murchison contain a large variety of organic compounds of astrobiological interest such as amino acids, other amphiphilic compounds, functionalized nitrogen heterocycles (including nucleobases), functionalized polycylic aromatic hydro-carbons (including quinones), and sugar derivatives. The presence of such a broad variety of organics in meteorites strongly suggests that molecules essential to life can form abiotically under astrophysical conditions. This hypothesis is strongly supported by laboratory studies in which astrophysical ice analogs (i.e., mixtures of H2O, CO, CO2, CH3OH, CH4, NH3, etc.) are subjected to ultraviolet (UV) irradiation at low temperature (less than 15 K) to simulate cold interstellar environments. These studies have shown that the organic residues recovered at room temperature after irradiation contain organic compounds that are very similar to those found in meteorites. No systematic search for the presence of sugar derivatives in laboratory residues had been carried out until the recent detection of ribose, the sugar of RNA, as well as other sugars, sugar alcohols, and sugar acids in one residue produced from the UV irradiation of an ice mixture containing H2O, CH3OH, and NH3 at 80 K. In this work, we present a detailed study of the formation of sugar derivatives contained in organic residues that are produced from the UV irradiation of ice mixtures of different starting compositions (H2O, CH3OH, CO, CO2, and/or NH3) at less than 15 K. While the presence of sugar alcohols, sugars, and sugar acids-in some cases with up to 6 carbon atoms-could be confirmed in all these residues, their distribution was shown to vary with the composition of the starting ices. In particular, only a few ices result in the formation of sugar derivatives displaying a distribution that resembles that of meteorites, in which sugar alcohols and sugar acids are very abundant while sugars are mostly absent.

Photochemistry↗

NASA NTRS1999

Titanium Optics for Ion Thrusters

Ion thruster total impulse capability is limited, in part, by accelerator grid sputter erosion. A development effort was initiated to identify a material with a lower accelerator grid volumetric sputter erosion rate than molybdenum, but that could utilize the present NSTAR thruster grid design and fabrication techniques to keep development costs low, and perform as well as molybdenum optics. After comparing the sputter erosion rates of several atomic materials to that of molybdenum at accelerator voltages, titanium was found to offer a 45% reduction in volumetric erosion rates. To ensure that screen grid sputter erosion rates are not higher at discharge chamber potentials, titanium and molybdenum sputter erosion rates were measured at these potentials. Preliminary results showed only a slightly higher volumetric erosion rate for titanium, so that screen grid erosion is insignificant. A number of material, thermal, and mechanical properties were also examined to identify any fabrication, launch environment, and thruster operation issues. Several titanium grid sets were successfully fabricated. A titanium grid set was mounted onto an NSTAR 30 cm engineering model ion thruster and tested to determine optics performance. The titanium optics operated successfully over the entire NSTAR power range of 0.5 to 2.3 kW. Differences in impingement-limited perveances and electron backstreaming limits were found to be due to a larger cold gap for the titanium optics. Discharge losses for titanium grids were lower than those for molybdenum, likely due to a slightly larger titanium screen grid open area fraction. Radial distributions of beam current density with titanium optics were very similar to those with molybdenum optics at all power levels. Temporal electron backstreaming limit measurements showed that titanium optics achieved thermal equilibrium faster than molybdenum optics.

Soulas, George C.↗

DOE OSTI2025

First-wall fluxes from large and small ELMs

Experimental analysis at DIII-D shows that small edge localized modes (ELMs) deposit a larger fraction of their energy to the first wall, compared to type-I ELMs in similar magnetic configuration and input power. The energy (λQ) and particle (λΓ) flux decay lengths in the scrape-off layer (SOL) are up to 3 and 5 times larger, respectively, for small ELMs than for larger type-I ELMs. Transport dynamics of ELM filaments in the SOL are found to be related to divertor conditions, where high divertor collisionality, typical for partially detached plasmas, is associated with increased cross field ELM radial fluxes. Results show that a sufficiently large outer wall gap and/or limiters might be needed in future scenarios to protect the first wall, if operating with small ELMs and a cold divertor. This might also have implications for RF heating in future devices, where the coupling efficiency is dependent to some degree to the outer-wall gap.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

$J/\psi $ and $\psi (2S)$ Production in Small Systems with PHENIX

The suppression of the ψ(2S) nuclear modification factor has been seen as a trademark signature of final-state effects in large collision systems for decades. In small systems, deviations of the nuclear modification from unity had been attributed to cold nuclear matter effects until the observation of strong differential suppression of the ψ(2S) state in p/d+A collisions, which suggests the presence of final-state effects. Here in this paper, we present results of J/ψ and ψ(2S) measurements in the dimuon decay channel for p + p, p+Al, and p+Au collision systems at $\sqrt{s_{NN}}$ = 200 GeV. Key results include the nuclear modification factors R pA as a function of centrality and rapidity. The measurements are compared with shadowing and transport model predictions, as well as complementary measurements at LHC energies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Unraveling the discontinuous plastic flow of a Co-Cr-Fe-Ni-Mo multiprincipal-element alloy at deep cryogenic temperatures

We report an analysis of the discontinuous plastic flow of a multiprincipal-element alloy, Co 17.5 Cr 12.5 Fe 55 Ni 10 Mo 5 (atomic percent, at. %), in the temperature range of 0.5–4.2 K showing serrated deformation curves. Using the analytical techniques, we studied the statistics of the stress drops associated with the unstable plastic flow. The analysis showed that the complexity and heterogeneity of a discontinuous plastic flow were reduced when the temperature was lowered. This behavior was associated with the effects of dynamic recovery and adiabatic heating on the dislocation-density evolution.

36 MATERIALS SCIENCE↗

NASA NTRS1994

Large-scale characteristics of interstellar dust from COBE DIRBE observations

Observations from the COBE Diffuse Infrared Background Experiment of the 140 and 240 micrometer emissions from the Galatic plane region (absolute value of b less than 10 deg) are combined with radio surveys that trace the molecular (H2), neutral atomic (H I), and extended low-density (n(sub e) approximately 10 to 100/cm(exp 3)) ionized (H II) gas phases of the interstellar medium to derive physical conditions such as the dust temperature, dust-to-gas mass ratio, and far-infrared emissivity (1) averaged over these gas phases along each line of sight and (2) within each of these three gas phases. This analysis shows large-scale longitudinal and latitudinal gradients in the dust temperature and a decrease in dust temperature with increasing Galactocentric distance. The derived dust temperatures are significantly different from those derived in similar analyses using the Infrared Astronomical Satellite (IRAS) 60 and 100 micrometer data, suggesting that small (5 A approximately less than radius approximately less than 200 A) transiently heated dust particles contribute significantly o the Galactic 60 micrometer emission. It is found that 60% to 75% of the far-infrared luminosity arises from cold (approximately 17 to 22 K) dust associated with diffuse H I clouds, 15% to 30% from cold (approximately 19 K) dust associated with molecular gas, and less than 10% from warm (approximately 29 K) dust in extended low-density H II regions, consistent with the results of the IRAS analyses of the Galactic 60 and 100 micrometer emission. Within 2 deg of longitude of the Galactic center, the derived gas-to-dust mass ratio along the line of sight, G(sub d), reverses its general trend of decreasing G(sub d) toward the inner Galaxy and increases by a factor of approximately 2 to 3 toward the Galactic center. One possible explanation for this result is that the ratio of H2 column density to (12)CO intensity is lower in the Galactic center region than in the Galactic disk.

Sodroski, T. J.↗

DOE OSTI2022

Details of the neutral energy distribution and ionization source using spectrally resolved Balmer-alpha measurements on DIII-D

Spectrally resolved passive Balmer- α (D- α, H- α) measurements from the DIII-D 16 channel edge main-ion charge exchange recombination system confirm the presence of higher energy neutrals (“thermal” neutrals) in addition to the cold neutrals that recycle off the walls in the edge region of DIII-D plasmas. Charge exchange between thermal ions and edge neutrals transfers energy and momentum between the populations giving rise to thermal neutrals with energies approximating the ions in the pedestal region. Multiple charge exchange events in succession allow an electron to effectively take a random walk, transferring from ion to ion, providing a pathway of increasing energy and velocity, permitting a neutral to get deeper into the plasma before a final ionization event that contributes to the ion and electron particle fueling. Spectrally resolved measurements provide information about the density and velocity distribution of these neutrals, which has been historically valuable for validating Monte Carlo neutral models, which include the multi stage charge exchange dynamics. Here, in this study, a multi-channel set of such measurements is used to specifically isolate the details of the thermal neutrals that are responsible for fueling inside the pedestal top. Being able to separate the thermal from the cold emission overcomes several challenges associated with optical filter-based neutral density measurements. The neutral dynamics, deeper fueling by the thermal neutrals, and spectral measurement are modeled with the FIDASIM Monte Carlo collisional radiative code, which also produces synthetic spectra with a shape that is in close agreement with the measurements. By scaling the number of neutrals in the simulation to match the intensity of the thermal emission, we show it is possible to obtain local neutral densities and ionization source rates.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Directed Gas-Phase Formation of The Propargyl Family of Resonance-Stabilized Radicals in The Reactions of Ground-State Carbon Atoms (C; 3 P j ) with Butene Isomers (C 4 H 8 ): Dimethylpropargyl and Ethylpropargyl

The propargyl radical (C 3 H 3 ) is the simplest resonance-stabilized free radical (RSFR), but how does stepwise methyl substitution in the alkene reactant affect its dynamics of their formation? We report a crossed molecular beam study of the reactions of atomic carbon (C, 3 P j ) with four butene isomers (C 4 H 8 ) under single collision conditions at a collision energy of 28 ± 2 kJ mol −1 . Barrierless addition of atomic carbon to the alkene C=C bond triggers ring opening to triplet substituted allenes—a de facto insertion mechanism—followed by unimolecular decomposition via atomic hydrogen (H), methyl (CH 3 ) or ethyl (C 2 H 5 ) loss, yielding a family of propargyl‑type RSFRs. RRKM calculations reveal that the branching ratios are highly sensitive to the alkene structure. While the methyl loss channel, affording 1‑methylpropargyl, dominates for 2 butenes (80–90%), the predicted hydrogen atom loss channel (≈10%) leading to 1,3 dimethylpropargyl is identified in the experiment by comparison with theoretical energetics. For isobutene, a near‑equal competition is seen, with the reaction producing 3‑methylpropargyl (≈50%) and 1,1‑dimethylpropargyl (≈40%), along with 2‑vinylallyl (≈5%), whose formation is supported by the experimental data. Most notably, the reaction with 1 butene uniquely favors an enthalpically driven hydrogen shift, eventually producing 1 vinylallyl (≈38%), which is assigned based on the excellent agreement between the measured and calculated reaction exothermicity. Rapid entropically favored fragmentation channels yield ≈40% of propargyl type species (propargyl, 1- and 3-ethylpropargyls), slightly outcompeting the allyl type product. Furthermore, these results establish a systematic progression from C 2 H 4 to C 4 H 8 , where the increasing alkyl substitution unlocks new fragmentation channels, providing a versatile gas phase route to alkylated RSFRs—key intermediates in the growth of methylated and ethylated PAHs and aliphatic chains in combustion and cold interstellar environments (molecular clouds).

Alkyls↗