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DOE OSTI2026

A Generalized Grain-Scale Model for the Non-Plasma and Plasma-Assisted Hydrogen Direct Reduction of Iron Ore

Direct Reduction of Iron ore using hydrogen (H-DRI) is a promising pathway towards efficient steelmaking and accurate predictive models are a necessity for scale-up and optimization of this technology. However, accurate models of this process remain limited because existing models oversimplify grain-scale phenomena, such as nonlinearity inside grain, self-sufficient porosity, surface reactions, and the role of plasma species. These phenomena are important for flash steelmaking and plasma-assisted H-DRI processes. To address this need, we present a phenomenological model for simulating H-DRI at the scale of a single micron-sized grain of the iron ore. We call this the Transient Reactive Grain Model (TRGM). TRGM incorporates key physical process: gas species transport, a chemical kinetics of material conversion, nanopore structural evolution and, adsorption-desorption surface kinetics at the reactive nanopore surface. The important contribution of this work is that the model provides a dependence on different reductant species, specifically hydrogen atoms versus molecules, so that role of hydrogen plasma reduction can be clarified compared to the use of pure hydrogen gas reduction. TRGM predictions agree well with experimental data for both molecular H2 reduction of Fe2O3 and plasma hydrogen reduction of Fe3O4. Results reveal species concentration gradients with a diffuse reaction zone, and enhanced hydrogen diffusion at the grain outer surface due to evolving porosity. These findings challenge common assumptions in existing models, including sharp reaction fronts, quasi-steady diffusion and kinetics, and the neglect of surface chemistry. As a generalized grain-scale model for H-DRI processes, TRGM has practical applications in flash steelmaking and in-flight reduction using both molecular and plasma hydrogen.

08 HYDROGEN↗

DOE OSTI2025

Tracing the Cosmic Evolution of the Cool Circumgalactic Medium of Luminous Red Galaxies with DESI Year 1 Data

We investigate the properties of the cool circumgalactic medium (CGM) of massive galaxies and their cosmic evolution. By using the year 1 dataset of luminous red galaxies (LRGs) and QSOs from the Dark Energy Spectroscopic Instrument survey, we construct a sample of approximately 600,000 galaxy-quasar pairs and measure the radial distribution and kinematics of the cool gas traced by Mg II absorption lines as a function of galaxy properties from redshift 0.4 to redshift 1.2. Our results show that the covering fraction of the cool gas around LRGs increases with redshift, following a trend similar to the global evolution of galaxy star formation rate. At small radii (< 0.3rvir), the covering fraction anti-correlates with stellar mass, suggesting that mass-dependent processes suppress the cool gas content in the inner region. In addition, we measure the gas dispersion by modeling the velocity distribution of absorbers with a narrow and a broad components -- sigma_n ~ 160 and sigma_b ~ 380 km/s -- and quantify their relative contributions. The results show that the broad component becomes more prominent in the outer region, and its relative importance in the central region grows with increasing stellar mass. Finally, we discuss possible origins of the cool gas around massive galaxies, including the contribution of satellite galaxies and the precipitation scenario.

Chang, Yu-Ling [Taiwan, Natl. Taiwan U.] (ORCID:00↗

DOE OSTI2024

The Evolution of Galaxies and Clusters at High Spatial Resolution with Advanced X-ray Imaging Satellite (AXIS)

Stellar and black hole feedback heat and disperse surrounding cold gas clouds, launching gas flows off circumnuclear and galactic disks, producing a dynamic interstellar medium. On large scales bordering the cosmic web, feedback drives enriched gas out of galaxies and groups, seeding the intergalactic medium with heavy elements. In this way, feedback shapes galaxy evolution by shutting down star formation and ultimately curtailing the growth of structure after the peak at redshift 2–3. To understand the complex interplay between gravity and feedback, we must resolve both the key physics within galaxies and map the impact of these processes over large scales, out into the cosmic web. The Advanced X-ray Imaging Satellite (AXIS) is a proposed X-ray probe mission for the 2030s with arcsecond spatial resolution, large effective area, and low background. AXIS will untangle the interactions of winds, radiation, jets, and supernovae with the surrounding interstellar medium across the wide range of mass scales and large volumes driving galaxy evolution and trace the establishment of feedback back to the main event at cosmic noon. This white paper is part of a series commissioned for the AXIS Probe mission concept; additional AXIS white papers can be found at the AXIS website.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

Tuning transition metal nanoparticles on a non-traditional support via experimental design

The ability to control metal nanoparticle size and morphology on supported catalysts is crucial for optimizing catalytic performance in targeted applications. Here, this work presents a systematic approach for tuning Ni particle and crystallite size on an unconventional, low-porosity silica fume support through select thermal treatments. The catalyst was synthesized via the deposition of nickelocene onto silica fume, resulting in well-dispersed Ni nanoparticles. A face-centered central composite design was employed to systematically assess the effects of time, temperature, and sintering gas environment on metal particle growth. The results demonstrate that the sintering gas environment is the primary factor governing particle and crystallite evolution, with temperature as the next most significant influence. Nickel nanoparticles sintered at temperatures of 650 °C and above under inert conditions exhibited substantial growth and polycrystalline structures, whereas samples treated in oxidative environments formed NiO, restricting particle mobility. Minimally oxidative (500 ppm O₂) environments facilitated rapid sintering while effectively removing residual ligands from the one-step nickelocene deposition process. Extensive structural characterization via a combination of scanning transmission electron microscopy, X-ray diffraction, hydrogen temperature programmed reduction, and small-angle X-ray scattering revealed that oxidative treatments enhanced metal-support interactions, as evidenced by increased reduction temperatures and narrower particle size distributions. These findings establish quantitative relationships between sintering parameters and Ni nanoparticle characteristics, providing a framework for rational catalyst design through controlled thermal treatments. This methodology is broadly applicable to other catalytic systems and provides a quantitative foundation for catalyst design.

CVD↗

DOE OSTI2025

The ATTO-Campina site: A new observatory for tropical convection and gas-aerosol-cloud-precipitation interactions in the Amazon

We present results from ATTO-Campina, a new permanent observational site in central Amazon, about 4 km from the ATTO towers. Operational since 2020, ATTO-Campina characterizes atmospheric, cloud and rainfall properties through remote sensing. The goal is to provide continuous, complementary measurements to the ATTO towers, addressing the rainforest’s complex gas-aerosol-cloud-precipitation dynamics. Using a 3.5-year dataset, we classified convective clouds into three types: shallow cumulus (ShCu), congestus (Con) or (Deep) clouds. The shallow-to-deep transition takes about three hours, starting with ShCu formation at 11:00 local time. The accumulated rainfall peak follows at about 16:00. Only weak downdrafts are present in the upper troposphere where previous studies indicate new particle formation (NPF) occurrence. Strong downdrafts are mostly limited to heights below 5 km. Con and Deep convective days have higher concentrations of ultrafine aerosol and lower concentrations of accumulation-mode particles compared to ShCu. Convective clouds also significantly modify gas mixing ratios. Deep convective clouds are associated with high near-surface O3, consistent with downward transport from the midtroposphere. Our results showcase the added detail achieved by integrating data from the ATTO towers and ATTO-Campina sites. Together, these sites support better understanding of interconnected gas-aerosol-cloud-precipitation processes in the Amazon and their evolution under climate change.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Recent progress in atomic-scale controlled plasma processing

Atomic-scale control in plasma processing is becoming increasingly critical for fabricating of advanced semiconductor devices, particularly as the industry shifts toward three-dimensional (3D) architectures and high-aspect-ratio (HAR) structures. This review presents a comprehensive overview of recent developments in atomic-scale controlled plasma processes, organized along two key directions: the hierarchical structure of plasma–surface interactions and the generational evolution of atomic layer processing (ALP) technologies. We examined the gas phase, where molecular design enables selective generation of ions and radicals; the boundary layer, where transport phenomena govern species delivery into nanoscale features, and the surface, where temperature-dependent reactions and cyclic processing determine etching selectivity and precision. Building on this foundation, we outline five generations of ALP—from thermal atomic layer deposition to transport-aware, temporally and structurally decoupled processes—highlighting the increasing sophistication of process control. The review further explores the transition from empirical recipe development to science-based, data-driven methodologies. By integrating quantum-chemical modeling, advanced diagnostics, and machine learning, we demonstrated how predictive models can link plasma species composition to process outcomes, enabling autonomous and adaptive control strategies. Finally, this review discusses the broader societal implications of plasma process innovation through the E4 quartet: energy and resource efficiency, environmental sustainability, evolutionary advancement, and educational promotion. These principles guide the development of sustainable and intelligent atomic-scale manufacturing technologies that are not only technically advanced but also socially responsible.

Ishikawa, Kenji [Nagoya Univ. (Japan)] (ORCID:0000↗

DOE OSTI2024

Effects of spatiotemporal plasma power distribution on the modeling of ignition kernel evolution in quiescent and turbulent methane/air mixtures

Abstract The present work improves a phenomenological plasma-assisted combustion model by integrating the spatiotemporal distribution of plasma power density, thereby considering the evolution of plasma streamers in the modeling, and subsequently, better predicting the ignition kernel evolution. The improved phenomenological model is validated against experiments representing the plasma discharge and post-discharge ignition kernel evolution. Specifically, the new model demonstrates a more accurate prediction of ultrafast gas heating and O 2 dissociation during the plasma discharge, compared to the original model. In addition, the new model is found to closely match the experimental pressure wave and heated channel profiles post-discharge without the need for tuning the energy deposition (unlike the original model), highlighting its accuracy of post-discharge ignition kernel dynamics. The improved phenomenological model is then employed to investigate ignition kernel evolution for a stoichiometric methane-air discharge across various discharge gap configurations. Simulations reveal a non-uniform temperature and streamer distribution progressing from the electrode tips toward the center, contrasting uniform cylindrical discharges previously described in the original model. Streamer propagation is observed to be faster for larger gaps when maintained at the same average electric field for different discharge gaps. The tendency of smaller gaps to produce detached toroidal ignition kernels is observed, while larger gaps promote cylindrical and attached ignition kernels. Interactions between successive ignition kernels from consecutive discharges varied significantly, with the smallest gap (1 mm) promoting the quenching of the preceding ignition kernel due to the initial kernel–kernel separation. The intermediate gap (2 mm) promotes detached kernel growth. In contrast, in the largest gap (4 mm), kernels consistently combine and expand attached to electrodes. The impact of homogeneous isotropic turbulence is also explored, showing the persistence of ignition kernels early on but eventually quenching due to enhanced radical and heat losses with pronounced turbulence intensity.

Johnson, Praise Noah↗

DOE OSTI2026

Using X-ray spectrum imaging to quantify fission gas in high-burnup UO2 fuel

Analysis of fission gas bubbles (FGBs) in light-water reactor (LWR) fuel is needed to improve the understanding and predictive capability of fuel evolution under normal- and transient conditions. One of the most important parameters of a FGB is the pressure of the gas, primarily Xe, inside it. Bubble volume and location (inter- vs. intragranular) are important considerations as well. However, experimental analysis of such bubbles is challenging due to their small size and embedded nature, and usefulness of the data requires large numbers be analyzed. This paper proposes a method to measure the pressure of Xe bubbles using X-ray spectrum imaging (XSI) in scanning transmission electron microscopy (STEM). From X-ray generation and instrumental parameters, the number of Xe atoms yielding a given number of Xe L-series X-ray counts is estimated, and then from the estimated volume of the bubble the Xe density is estimated, which can then be converted to pressure via an equation-of-state. We apply the method to XSI datasets from high burnup (HBu) fuel from North Anna 1 reactor in as-irradiated and post-LOCA-test conditions and find Xe pressures in the FGBs clustered around 1 GPa.

Parish, Chad [ORNL] (ORCID:0000000312097439)↗

DOE OSTI2025

Kinetics of Pyrolysis and Thermal Evolution of Negev Desert Lithologies

The Negev desert in Israel is home to large quantities of organic-rich, shallow marine sedimentary lithologies that could potentially accommodate the disposal of spent nuclear fuel. Previous thermal analyses of Negev carbonates have focused on industrially relevant considerations such as natural gas and oil extraction or pyrolysis for recovering hydrocarbon fuels. Here, this study addresses thermal evolution of the Negev organic-rich carbonate, siliceous, and phosphorite rocks and associated chemical, mineralogical, and microstructural changes that may occur under prolonged thermal loading in the vicinity of spent nuclear fuel disposal systems. Our employed methods include high-temperature X-ray diffraction, high-temperature infrared spectroscopy, and thermal analysis integrating thermogravimetry, differential scanning calorimetry, and mass spectrometry. Further, we apply iterative iso-conversional model-free methods to derive kinetic parameters for thermal decomposition of the Negev organic-rich carbonate rocks from 200 to 550 °C. Our results have provided mechanistic insights into the thermal evolution encompassing water desorption, decomposition of organic matter, and decarbonation of carbonate phases.

58 GEOSCIENCES↗

DOE OSTI2024

Diversity and evolution of nitric oxide reduction in bacteria and archaea

Nitrous oxide is a potent greenhouse gas whose production is catalyzed by nitric oxide reductase (NOR) members of the heme-copper oxidoreductase (HCO) enzyme superfamily. We identified several previously uncharacterized HCO families, four of which (eNOR, sNOR, gNOR, and nNOR) appear to perform NO reduction. These families have novel active-site structures and several have conserved proton channels, suggesting that they might be able to couple NO reduction to energy conservation. We isolated and biochemically characterized a member of the eNOR family from the bacterium Rhodothermus marinus and found that it performs NO reduction. These recently identified NORs exhibited broad phylogenetic and environmental distributions, greatly expanding the diversity of microbes in nature capable of NO reduction. Phylogenetic analyses further demonstrated that NORs evolved multiple times independently from oxygen reductases, supporting the view that complete denitrification evolved after aerobic respiration.

Science & Technology - Other Topics↗

DOE OSTI2025

Once-in-a-lifetime encounter models for neutrino media. II. Quasisteady states and miscidynamic flavor evolution

We extended the once-in-a-lifetime encounter (OILE) model to stochastic interactions among neutrinos. As in the original OILE model, the new model reproduces the mean-field behavior of a dense neutrino gas for time 𝑡 ≲ (𝜇⁢𝛾) −1 , where 𝜇 measures the strength of the mean-field neutrino self-interaction potential and is proportional to the neutrino density, and the dimensionless “impact parameter” 𝛾 is a measure of the change in the flavor quantum state of a neutrino during interaction with another neutrino when the wave packets of the two neutrinos overlap. As in the mean-field case, the OILE model with random neutrino velocities experiences kinetic flavor decoherence as the flavor quantum states of the neutrinos diverge from each other. Unlike the mean-field case, however, the OILE model has a “collision term” due to the quantum entanglement among neutrinos. For 𝛾 ≪ 1, this incoherent effect can drive the neutrinos into a quasisteady state that is similar to the collective precession mode in a homogeneous and isotropic neutrino gas in the mean-field approximation. Subsequently, the collision term drives the neutrino gas adiabatically through different quasisteady states and eventually to flavor equilibration. This process is an example of miscidynamic flavor evolution, with the mixing equilibria being the quasisteady precession states.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Experimental study of ECH pre-ionization on J-TEXT

An experimental study on electron cyclotron heating (ECH) pre-ionization has been conducted on J-TEXT in support of the joint experiment research for ITER plasma initiation. In this experiment, ECH power was injected to the vessel before the application of loop voltage ionize the neutral gas and form the initial plasma or so-called pre-plasma. The impact of several significant factors, such as magnetic field configuration, pre-fill gas pressure, ECH toroidal injection angle and ECH power on the evolution of pre-plasma are systematically studied, aiming to identify shared features, clarify their potential relationship and optimize the discharge parameters to generate a rather high pre-plasma density. By separating ECH power from the inductive start-up, the effect of pre-plasma on tokamak start-up can be observed. A dynamic magnetic configuration facilitates the transition of pre-plasma to tokamak plasma. To assess the influence of pre-plasma density on tokamak start-up, two kinds of magnetic field configurations are examined. While the effect of different pre-plasma densities on tokamak start-up is negligible, a significant difference is observed between pure ohmic start-up and start-up with pre-ionization. The studies presented here show evolutionary trends and threshold values needed to optimize ECH pre-ionization and also a feasible way to improve pre-plasma density and a configuration to stabilize pre-plasma for transition. Eventually, these results may contribute to multi-machine research and physics analysis that can assist ITER with its optimal preparation for first plasma operation.

ECH↗

DOE OSTI2026

Development and Application of High-Fidelity Models for Heterogeneous CO2 Frost Formation

Carbon America has developed a cryogenic carbon capture technology ("FrostCC") that separates CO2 from point source emissions by solidifying it at cold temperatures through preferential desublimation. Cooling is achieved through a series of interlinked compression, heat exchange, and expansion operations. In the current system, frosting of CO2 happens in heat exchangers, followed by CO2 recovery in a separate extraction step. In this work, multiphysics computational fluid dynamics (CFD) models are developed and validated for compressible and low Mach flows to simulate the formation of solid CO2 in flue gas flowing in a heat exchanger geometry. The models track the mass transfer rate of CO2 from gas phase to solid phase, heat released from desublimation, and the evolution of the solid CO2 layer. Simulations are used to answer scientific questions related to the angle of heat exchanger pipes, where buoyancy effects from flow velocity and pipe orientation influence CO2 frosting. Results show that upwardly angled pipes produce notably different flow structures compared to horizontal or vertical configurations, and that carbon capture efficiency correlates with buoyancy effects for pipe angles within plus or minus 23 degrees of horizontal.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Unveiling the Potential of MeshGraphNets for Predicting Subsurface Evolution in Carbon Storage Projects

This is the conference paper accompanying an oral presentation “Unveiling the Potential of MeshGraphNets for Predicting Subsurface Evolution in Carbon Storage Projects” at the 17th International Conference on Greenhouse Gas Control Technologies GHGT-17 held in Calgary, Canada, October 20-24 , 2024. Carbon capture and storage (CCS) technology is critical for mitigating climate change but requires effective subsurface reservoir management to ensure safe containment of injected CO2. Accurate predictions of reservoir pressure and saturation are essential for assessing long-term CCS performance. Traditional numerical simulations, while effective, are computationally intensive, time-consuming, and constrained by data discretization. Previous work has shown the effectiveness of MeshGraphNets (MGN), a graph-based machine learning framework, as an innovative alternative for predicting reservoir behavior. MGN leverages graph neural networks (GNNs) and mesh representations to model complex geological formations, offering superior adaptability across different discretizations and reservoir configurations. Classic MGN implementations utilize an autoregressive technique to predict future behavior based on current predictions, but this technique is hampered by error accumulation over time. To enhance the model accuracy in time-series predictions, this study implemented a multi-step rollout strategy that integrates autoregressive predictions during training to stabilize prediction of saturation over time. Using the Illinois Basin – Decatur Project (IBDP) dataset, comprising 100 simulations of CO2 injection, pressure, and saturation changes, the framework demonstrated its ability to learn spatial dependencies and temporal dynamics. With inputs including permeabilities, porosities, and injection rates, MGN accurately predicted CO2 plume evolution over time, even with limited training data. Moreover, the addition of a multi-step rollout procedure during training improved the ability of MGN to predict stably over time by ~15%. This research positions MGN, enhanced with multi-step rollout capabilities, as a robust and efficient tool for CCS applications. It advances the field by enabling precise, computationally efficient predictions of reservoir behavior, providing a foundation for the broader adoption of machine learning frameworks in CCS and other geoscience domains.

Holcomb, Paul↗

DOE OSTI2026

Interplay of Gas-phase Reactions and Multi-phase Processes on Phase State and Growth Dynamics of Secondary Organic Aerosols

The formation, growth and evolution of secondary organic aerosols (SOA) are complex multiphase chemical processes, which represent one of the most challenging and demanding problems in research on atmospheric aerosol processes. The research goal of this project was to advance the fundamental understanding of the interplay between gas-phase chemistry and multiphase processes on phase state and growth dynamics of SOA for better predictivity of aerosol effects on climate and air quality.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Assessing High Burnup U-19Pu-10Zr Fuel Performance against Historical and Modeled Behavior

Advancing the deployment of sodium-cooled fast reactors (SFRs) requires thorough testing of metallic fuel pins under accident conditions to establish safe operational limits of high burnup fuel. To conduct transient testing, a comprehensive understanding of steady-state fuel behavior obtained through both experimental characterization and accurate predictive capabilities is needed. This study comparatively assesses the steady-state irradiation performance of two high burnup U-19Pu-10Zr fuel pins, DP-36 and DP-40, irradiated under prototypic fast reactor conditions in preparation for planned safety testing at the Transient Reactor Test Facility. Since DP-40 was designated for use in the test and DP-36 serves as its sibling pin, non-destructive, engineering-scale post-irradiation examinations (PIE) were conducted on both pins while destructive examinations were performed exclusively on DP-36. The results were then assessed against historical performance data from similar fuel pins irradiated in the Experimental Breeder Reactor-II. Additionally, the steady-state irradiation of each pin was modeled using the BISON fuel performance code to assess the accuracy of current modeling capabilities in predicting the baseline irradiation behavior. Non-destructive examinations included neutron radiography to measure fuel column elongation, gamma scanning to verify pin integrity and fission product migration, and profilometry to assess dimensional changes. Benchmarking against existing PIE data revealed consistent patterns in axial fuel column growth and cladding diametral strain, though both pins exhibited longer low-density “fluff” structures, which can have implications for core reactivity and source term calculations. Destructive examinations on DP-36 included fission gas release analysis and sectioning for optical microscopy, which showed more complex constituent redistribution patterns than the traditionally accepted 3-ring model. The axial evolution of fractional areas and porosities of each of the redistributed zones were quantified and presented. Modeling comparisons showed agreement in fractional fission gas release but consistently overestimated axial and radial swelling and disagreed with measured axial porosity patterns. These conservative overpredictions suggested that the pins would appear closer to failure or operational limits at the start of transient tests, potentially leading to higher strain accumulation during the transient. While conservative estimates provide safety margins, they can negatively impact fuel economics. A review of the swelling models identified areas for improvement in the gaseous swelling, solid swelling, and fuel hot-pressing models when applied to ternary fuel. The results of this study highlight the critical importance of conducting pre-test characterization on both test and sibling pins to accurately capture steady-state fuel behavior, providing a precise baseline for post-test evaluations and essential inputs for transient modeling of the planned experiments. The analysis also revealed significant data gaps that require further investigation to enhance the understanding and prediction of fuel swelling and pore dynamics. Collecting comprehensive data across different irradiation conditions, burnup levels, and fuel compositions are essential for refining existing models and developing mechanistic models for both binary and ternary metallic fuels, ultimately improving the integration of modeling and experimental approaches in accident testing.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Feedstock-efficient conversion through hydrogen and formate-driven metabolism in Escherichia coli

Product yields for biomanufacturing processes are often constrained by the tight coupling of cellular energy generation and carbon metabolism in sugar-based fermentation systems. To overcome this limitation, we engineered Escherichia coli to utilize hydrogen gas (H 2 ) and formate (HCOO - ) as alternative sources of energy and reducing equivalents, thereby decoupling energy generation from carbon metabolism. This approach enabled precise suppression of decarboxylative oxidation during acetate growth, with 86.6 ± 1.6 % of electrons from hydrogen gas (via soluble hydrogenase from Cupriavidus necator H16) and 98.4 ± 3.6 % of electrons from formate (via formate dehydrogenase from Pseudomonas sp. 101) offsetting acetate oxidation. Hydrogen gas supplementation led to a titratable and stoichiometric reduction in CO 2 evolution in acetate-fed cultures. Metabolomic analysis suggests that this metabolic decoupling redirects carbon flux through the glyoxylate shunt, partially bypassing two decarboxylative steps in the TCA cycle. Here, we demonstrated the utility of this strategy by applying it to mevalonate biosynthesis, where formate supplementation during glucose fermentation increased titers by 57.6 % in our best-performing strain. Flux balance analysis further estimated that 99.0 ± 2.8 % of electrons from formate were used to enhance mevalonate production. These findings highlight a broadly applicable strategy for enhancing biomanufacturing efficiency by leveraging external reducing power to optimize feedstock and energy use.

Biomanufacturing↗

DOE OSTI2026

Ultrafast x-ray scattering of photodissociation dynamics in 2-iodothiophene

Here, a time-resolved x-ray scattering (TRXS) investigation of the photodissociation dynamics of gas-phase 2-iodothiophene molecules following 252 nm excitation is presented. Structural evolution of the molecule and dynamical information on the resulting photofragments were captured using femtosecond x-ray free-electron laser pulses. Two dissociation pathways were identified, arising via excitation to ππ* and (n/π)σ* states, respectively, yielding distinct interfragment recoil velocities of ∼6.4 Åps −1 and 17.0 Åps −1 . A comparison of asymptotic scattering data with simulated patterns indicates that the thiophene ring remains closed following dissociation at this wavelength. Modeling the experimental data yields a branching ratio of ∼3:1 in favor of the high velocity channel. These findings demonstrate the capability of TRXS to disentangle concurrent ultrafast reaction pathways and provide detailed structural insight into energy redistribution during photoinduced bond fission in complex molecular systems.

Razmus, Weronika O. [Univ. of Southampton (United ↗