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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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427 records · Page 24

Molecular-Scale Insights into the Heterogeneous Interactions between an m -Terphenyl Isocyanide Ligand and Noble Metal Nanoparticles

The structural and chemical properties of metal nanoparticles are often dictated by their interactions with molecular ligand shells. These interactions are highly material-specific and can vary significantly even among elements within the same group or materials with similar crystal structure. In this study, we surveyed the heterogeneous interactions between an m-terphenyl isocyanide ligand and Au and Ag nanoparticles (NPs) at the single-molecule limit. Specifically, we found that the ligation behavior with this molecule differs significantly between that of Au and AgNPs. Surface-enhanced Raman spectroscopy measurements revealed unique enhancement factors for two molecular vibrational modes between two metal surfaces, indicating different ligand binding geometries. Molecular-level characterization using scanning tunneling microscopy allowed us to directly visualize these variations between Ag and Au surfaces, which we assign as two distinct binding mechanisms. This molecular-scale visualization provides clear insights into the different ligand–metal interactions as well as the chemical behavior and spectroscopic characteristics of isocyanide-functionalized NPs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hubble Space Telescope Images of Nearby Luminous Quasars: Results for Eight Quasars and Tests of the Detection Sensitivity - 2

Observations with the Wide-Field Camera of the Hubble Space Telescope (HST) are presented for eight intrinsically luminous quasars with redshifts between 0.16 and 0.29. These observations, when combined with a similar HST study of the quasar PKS 2349-014, show that luminous nearby quasars exist in a variety of environments. Seven companion galaxies brighter than M(V) = 16.5 (H(sub 0) = 100 km s(sup -1) Mpc(sup -1), Omega(sub 0) = 1.0) lie within a projected distance of 25 kpc of the quasars; three of the companions are located closer than 3'' (6 kpc projected distance) from the quasars, well within the volume that would be enclosed by a typical L* host galaxy. The observed association of quasars and companion galaxies is statistically significant and may he an important element in the luminous-quasar phenomenon. Apparent host galaxies are detected for three of the quasars: PG 1116+215, 3C 273, and PG 1444+407; the hosts have an average absolute magnitude of about 0.6 mag brighter than L*. The agreement between the previously published major-axis directions in ground-based images and in the present HST images of 3C 273 and PG 1444+407 constitutes important evidence supporting the reality of these candidate host galaxies. Upper limits are placed on the visual-band brightnesses of representative galactic hosts for all the quasars. These limits are established by placing galaxy images obtained with HST underneath the quasars and measuring at what faintness level the known galaxies are detected. On average, the HST spirals would have been detected if they were as faint as 1 mag below L*, and the early-type galaxies could have been detected down to a brightness level of about L*, where L* is the Schechter characteristic luminosity of field galaxies. Smooth, featureless galaxy models (exponential disks or de Vaucouleurs profiles) are fitted to the residual light after a best-fitting point source is subtracted from the quasar images. The results show that smooth spiral galaxies brighter than, on average, about L*, would have been detected. These upper limits, or possible detections, are consistent with, for example, the eight luminous quasars studied in this paper, occurring in host galaxies that have a Shechter luminosity function with a lower cutoff in the range 0.01-0.1 L*. Tests are performed to determine if our failure to detect, in some cases, luminous host galaxies could be an artifact caused by our analysis procedures. These tests include comparing the measured point-spread function (PSF) for our HST observations with the PSFs used in previous ground-based studies of host galaxies, measuring the fluctuations in the sky signals that were subtracted from the quasar images, evaluating empirically the effects of using different stellar PSFs in the analysis, carrying out the subtraction of the stellar (nuclear) source in different ways, creating and analyzing artificial active galactic nuclei (AGNs) with known surface brightnesses, and fitting the observed quasar light to an analytic model that includes a host galaxy.

Bahcall, John N.↗

Data-driven discovery of dynamics from time-resolved coherent scattering

Coherent X-ray scattering (CXS) techniques are capable of interrogating dynamics of nano- to mesoscale materials systems at time scales spanning several orders of magnitude. However, obtaining accurate theoretical descriptions of complex dynamics is often limited by one or more factors—the ability to visualize dynamics in real space, computational cost of high-fidelity simulations, and effectiveness of approximate or phenomenological models. In this work, we develop a data-driven framework to uncover mechanistic models of dynamics directly from time-resolved CXS measurements without solving the phase reconstruction problem for the entire time series of diffraction patterns. Our approach uses neural differential equations to parameterize unknown real-space dynamics and implements a computational scattering forward model to relate real-space predictions to reciprocal-space observations. This method is shown to recover the dynamics of several computational model systems under various simulated conditions of measurement resolution and noise. Moreover, the trained model enables estimation of long-term dynamics well beyond the maximum observation time, which can be used to inform and refine experimental parameters in practice. Finally, we demonstrate an experimental proof-of-concept by applying our framework to recover the probe trajectory from a ptychographic scan. Our proposed framework bridges the wide existing gap between approximate models and complex data.

36 MATERIALS SCIENCE↗

A quantitative comparison of the fingerprint of twinned microstructures through surface and three-dimensional techniques

Assessing the fingerprint of a material’s microstructure is key for supporting materials design. With the emergence of a wide range of 3D characterization techniques, it is critical to understand the main differences in fingerprints reconstructed from 2D and 3D datasets. To this end, we introduce a graph-based microstructure reconstruction framework that enables structural comparisons of twin domain networks in high purity Ti using 3D and 2D electron backscatter diffraction. Insights into the structure of the twin networks are facilitated by combining statistical analysis of twin crystallography with visual and graphical analysis of the novel graph abstractions of the twins. We demonstrate that compared to 3D reconstructions, conventional 2D views of twinning miss key aspects of the microstructure including the high interconnectivity of domains into networks that span the full reconstruction volume. The reduced cross-grain and in-grain twin connectivity typically observed in 2D has notable implications on our understanding of how twinning mediates the plastic response of microstructures and how twin networks evolve. It is thus clear that 3D characterization is critical for accurately inferring both twin network morphologies as well as the key unit processes facilitating network formation.

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NASA Tech Briefs, January 2011

The topics include: 1) Distributed Aerodynamic Sensing and Processing Toolbox; 2) Collaborative Supervised Learning for Sensor Networks; 3) Hazard Detection Software for Lunar Landing; 4) Onboard Nonlinear Engine Sensor and Component Fault Diagnosis and Isolation Scheme; 5) Network-Capable Application Process and Wireless Intelligent Sensors for ISHM; 6) Interface Supports Multiple Broadcast Transceivers for Flight Applications; 7) FPGA Sequencer for Radar Altimeter Applications; 8) Miniature Sapphire Acoustic Resonator - MSAR; 9) Process-Hardened, Multi-Analyte Sensor for Characterizing Rocket Plume Constituents; 10) SAD5 Stereo Correlation Line-Striping in an FPGA; 11) Hybrid Composite Cryogenic Tank Structure; 12) Nanoscale Deformable Optics; 13) Reliability-Based Design Optimization of a Composite Airframe Component; 14) Zinc Oxide Nanowire Interphase for Enhanced Lightweight Polymer Fiber Composites; 15) Plasma Igniter for Reliable Ignition of Combustion in Rocket Engines; 16) Wire Test Grip Fixture; 17) A Sub-Hertz, Low-Frequency Vibration Isolation Platform; 18) Carbon Nanofibers Synthesized on Selective Substrates for Nonvolatile Memory and 3D Electronics; 19) Nanoparticle/Polymer Nanocomposite Bond Coat or Coating; 20) High-Resolution Wind Measurements for Offshore Wind Energy Development; 21) Spring Tire; 22) Marsviewer 2008; 23) Mission Services Evolution Center Message Bus; 24) Major Constituents Analysis for the Vehicle Cabin Atmosphere Monitor; 25) Astronaut Health Participant Summary Application; 26) Adaption of the AMDIS Method to Flight Status on the VCAM Instrument; 27) Natural Language Interface for Safety Certification of Safety-Critical Software; 28) Cryogenic Caging for Science Instrumentation; 29) Wide-Range Neutron Detector for Space Nuclear Applications; 30) In Situ Guided Wave Structural Health Monitoring System; 31) Multiplexed Energy Coupler for Rotating Equipment; 32) Attitude Estimation in Fractionated Spacecraft Cluster Systems; 33) Full Piezoelectric Multilayer-Stacked Hybrid Actuation/Transduction Systems; 34) Active Flow Effectors for Noise and Separation Control; 35) Method and System for Temporal Filtering in Video Compression Systems; 36) Apparatus for Measuring Total Emissivity of Small, Low-Emissivity Samples; 37) Multiple-Zone Diffractive Optic Element for Laser Ranging Applications; 38) Simplified Architecture for Precise Aiming of a Deep-Space Communication Laser Transceiver; 39) Two-Photon-Absorption Scheme for Optical Beam Tracking; 40) High-Sensitivity, Broad-Range Vacuum Gauge Using Nanotubes for Micromachined Cavities; 41) Wide-Field Optic for Autonomous Acquisition of Laser Link; 42) Extracting Zero-Gravity Surface Figure of a Mirror; 43) Modeling Electromagnetic Scattering From Complex Inhomogeneous Objects; 44) Visual Object Recognition and Tracking of Tools; 45) Method for Implementing Optical Phase Adjustment; 46) Visual SLAM Using Variance Grid Maps; 47) Rapid Calculation of Spacecraft Trajectories Using Efficient Taylor Series Integration; 48) Efficient Kriging Algorithms; 49) Predicting Spacecraft Trajectories by the WeavEncke Method; 50) An Augmentation of G-Guidance Algorithms; 51) Comparison of Aircraft Icing Growth Assessment Software; 52) Silicon-Germanium Voltage-Controlled Oscillator at 105 GHz; 53) Estimation of Coriolis Force and Torque Acting on Ares-1; 54) Null Lens Assembly for X-Ray Mirror Segments; and 55) High-Precision Pulse Generator.

Source record↗

Operando Optical Microscopy for Visualization of Dendrite Growth in an Argyrodite LPSCl–Polymer Composite Electrolyte

Herein, we demonstrate the utility of optical microscopy as an accessible technique for the in situ visualization of dendrite growth within polymer–sulfide composite solid-state electrolytes. The composite electrolyte features in situ polymerization and cross-linking of the polymer between ceramic particles, which opens up extensive opportunities for accelerated materials discovery, given the vast array of acrylate/methacrylate monomers available. Specifically, the cross-linked polymer poly(triethylene glycol dimethacrylate) (poly(TEGDMA)) was observed to effectively fill pores and inhibit dendrite growth at the lithium metal interface, attributed to its glassy state at room temperature. This work represents the first application of optical microscopy to illustrate that the incorporation of glassy, undoped polymers such as poly(TEGDMA) can serve as a viable strategy for dendrite suppression in solid-state composite electrolytes.

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Cyanine-Incorporated Amorphous Polymeric Carbon Dots for Optical Reactive Oxygen Species Sensing

Reactive oxygen species (ROS) are common cellular oxidants that when overproduced by cellular stressors cause harm to cells. Detection of ROS is of utmost importance to understanding a wide variety of cellular function and toxicity mechanisms. Conventional ROS fluorescence assays involve using a single dye to visualize the ROS quantity. Herein, we describe ROS-sensitive, fluorescent-dye-incorporated carbon dots with dual fluorescence capabilities and good biocompatibility. Carbon dots (CDs) made of citric acid and urea were synthesized with incorporated cyanine-3-amine (Cy3), a bright red fluorescent dye, to create Cy3-CDs. Additionally, to get Cy3 into the ROS-sensitive form, this work demonstrated that Cy3 alone and Cy3 within carbon dots can be electrochemically reduced to their colorless ROS-sensitive form. Cy3, CDs, and Cy3-CDs are all responsive to additions of superoxide, leading to an increase in the fluorescence. Overall, this work examines how O 2 •– and additional oxidizers interact with CDs, Cy3, and Cy3-CDs, and molecular-level hypotheses are explored that will inform the design of future carbon dot-based ROS sensors.

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Investigating intermolecular interactions among CO 2 , water and PEEK-ionene membrane using cryo ToF-SIMS and isotopic labeling

Cryogenic time-of-flight secondary ion mass spectrometry (cryo ToF-SIMS) has emerged as a powerful tool for investigating molecular interactions, speciation, and dynamics in materials for CO 2 capture. In this study, we apply cryo ToF-SIMS to probe interactions between CO 2 , water, and PEEK-ionene membranes—a promising material for direct CO 2 capture due to its selectivity, durability, and efficiency. Despite this potential, the mechanisms governing CO 2 diffusion and the influence of water vapor on CO 2 behavior remain unclear. To address this, we loaded PEEK-ionene membranes with 13 CO 2 and D 2 O and employed cryo ToF-SIMS to visualize the 3D distribution of CO 2 and water within the membrane. While prior studies suggest that 13 CO 2 is absorbed under ambient conditions, our cryo ToF-SIMS analysis revealed no enhancement of the 13 C/ 12 C ratio, suggesting weak CO 2 -membrane interactions. As a result, CO 2 vaporizes even at low temperatures (−140°C) under vacuum conditions. In contrast, D 2 O displayed a relatively homogeneous distribution in the membrane, suggesting stronger water-membrane interactions via hydrogen bonding (18–20 kJ/mol). Interestingly, CO 2 was not detected in D 2 O-loaded membranes, indicating minimal interference from water vapor on CO 2 diffusion. As a comparison, the cryo ToF-SIMS data show that 13 CO 2 can readily react with a basic Na 2 CO 3 aqueous solution to form NaH 13 CO 3 . These findings demonstrate cryo ToF-SIMS as a critical technique for understanding gas-water-membrane interactions, offering insights for membrane functionalization to improve CO 2 capture efficiency.

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Assessing the Sensitivity of Pourbaix Diagrams to Computational Protocols: Electrochemical Stability of Ni Oxides as a Case Study

Pourbaix diagrams stand as a useful tool in assessing and visualizing materials’ electrochemical stability and are widely used for electrocatalyst design. However, their reliability hinges on the accuracy of the chemical potentials of involved phases, which may bear uncertainties and can be significantly impacted by decision-making steps in the computational protocol. Here, this study introduces a robust sensitivity analysis framework, exemplified through a detailed examination of the computational Pourbaix diagram of Ni, the oxides of which are used as high-activity and cost-friendly catalysts for many electrochemical reactions. Quantities of interest derived from the Pourbaix diagram include the appearance and stability domain of the catalytically active Ni oxide phases along with the onset electrochemical potentials of phase transitions. These metrics can guide the design of operational conditions for Ni oxide electrocatalysts. We find that the employed DFT exchange-correlation functional has the most significant influence on the computed Pourbaix diagram. Uncertainties on crystal structures, along with their related ab initio energetics, are also found to affect the size of the phase stability domain. Higher-order coupling among input parameters is found to play a crucial role in influencing the appearance and distribution of Ni phases in the diagram. Our findings suggest a need to consider variations and uncertainties associated with the computational procedures on predicted Pourbaix diagrams for materials design.

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Flight Mechanics Modeling and Simulation of the Earth Entry System

Introduction: The Mars Sample Return (MSR) Campaign being planned by NASA and ESA has the ambitious goal to return Mars samples back to Earth. This international collaboration had developed a concept of operations that included a ESA-designed Earth Return Orbiter (ERO) and NASA-designed Capture, Containment, and Return System (CCRS). The Earth Entry System (EES), consisting of a protective aeroshell that houses the samples as well as sample containment vessels, would conduct entry, descent, and landing (EDL) on a direct Earth trajectory. The EES would enter on a spin-stabilized ballistic trajectory with the goal to passively achieve aerodynamic stability throughout all regions of flight. The EDL sequence would end with the EES impacting the soft playa soil of the Utah Test and Training Range (UTTR). As of the submission of this abstract, the MSR campaign is undergoing a re-architecture leading to a pause in EES development. However, the novel approaches developed in flight mechanics modeling and simulation can significantly benefit the greater IPPW community in the development of Earth return vehicles. This paper will present the latest state of EES flight mechanics modeling and simulation. The paper will highlight the simulation architecture developed and key lessons learned from understanding of EDL trajectory sensitivities. Modeling and Simulation: Figure 1 provides a high-level concept of operations for the approach, entry, descent, and landing (AEDL) phase of the CCRS-portion of MSR. The objective of EES flight mechanics is to model and simulate the EES trajectory from ERO separation to ground impact at UTTR. A variety of flight mechanics simulation models were utilized to model both exo-atmopsheric and atmospheric portions of flight. 42, a 6-DOF simulation developed at Goddard Space Flight Center, is utilized for propagating the attitude of EES during exo-atmospheric flight. 42 allows for a variety of spin eject mechanism scenarios to be simulated for analysis. 10 minutes prior to entry, the 42 states are handed off to the EDL sims. The prime EDL sim utilized by EES is the Program to Optimize Simulated Trajectories II (POST2), a 6-DOF sim developed at Langley Research Center, and the independent verification and validation EDL sim utilized is DSENDS, a 6-DOF sim developed at Jet Propulsion Laboratory. Figure 2 provides a visualization of the flight mechanics simulation model flow through various points in the AEDL phase. Due to the existence of a variety of sim models, the EES flight mechanics team developed processes for data hand-off. These processes included the development of a centralized coordinate frame document, utilization of a single, centralized simulation input document for all sims to reference, and hand-off files containing both the technical data to be ingested by other flight mechanics sims as well as annotations of modeling assumptions utilized to generate the data. Figure~\ref{fig:post2simarchitecture} provides an overview of the POST2 sim architecture wherein POST2 ingests numerous subsystem models and input files. The dispersed state file generated by MONTE provides the position/velocity state of the trajectory while the 42 Handoff file provides the attitude. The aerodynamics database, delivered by the EES aeroscience team, is utilized to simulate the aerodynamic forces and moments experienced during EDL. A custom atmosphere model, developed by EES atmosphere team, is utilized to simulate the anticipated atmosphere environment around the region of Earth through which the EES trajectory flys. These inputs and subsystem models can be varied depending on the AEDL flight mechanics scenario being simulated. Monte Carlo simulations are utilized to generate statistical AEDL performance metrics in the form of scorecards and violin plots. Furthermore, outputs from the POST2 simulation are utilized for follow-on analyses including aerothermal and landing performance. \section{Flight Mechanics Lessons Learned} Though the EES flight mechanics team uncovered a variety of lessons learned through the analysis conducted to support CCRS through preliminary design review, this paper will highlight the most important lessons. A key AEDL performance goal is to ensure the landing footprint of EES remains on the UTTR south range. A common modeling strategy used in EDL analysis is One-Variable-At-a-Time (OVAT). OVAT analysis provides insight into the key drivers that affect AEDL performance metrics. Figure 3 shows the landing ellipses for single dispersion sources as compared to the baseline aggregate of all dispersions. The figure shows that atmosphere winds alone dominate the size of the footprint ellipse (note: EES does not use a parachute unlike previous Earth-return missions and is in wind-driven free fall for ~5min). The significance of the wind led the EES flight mechanics team to pursue the development of a Custom Atmosphere Model [4], in lieu of EarthGRAM [1], built on actual radiosonde wind measurements around the UTTR-region. This decision was driven by the realism in the generated footprint ellipses and lessons-learned from Stardust [5]. These findings will be invaluable for future Earth-return missions in providing an early understanding of the key drivers affecting footprint size and modeling considerations for which to account. Another lesson learned is tied to the AEDL performance goal of achieving passive stability throughout all regions of flight. It is well understood that blunt-body aeroshells are less stable as they transition from supersonic to subsonic. Eliminating a backshell does help improvestability; however, other phenomena such as roll-induced instability during terminal descent can still arise. The EES flight mechanics team developed stability metrics as tools to better understand the causes of and better predict the onset of dynamic instability. These tools were built upon analytical models developed by Jaffe [3] and Murphy [2]. The tools were shown to both be very accurate in correlation with actual unstable cases and useful in developing stability margin policies based on the vehicle design and simulation considerations (e.g. sphere-cone angle change, mass change, wind turbulence). These tools allowed for the current EES design to demonstrate the ability to achieve passive stability and can be an invaluable tool for consideration in the design of parachute-less Earth-return vehicles.

Rohan Deshmukh↗

Forward Skirt Structural Testing on the Space Launch System (SLS) Program

Structural testing was performed to evaluate heritage forward skirts from the Space Shuttle program for use on the Space Launch System (SLS) program. One forward skirt is located in each solid rocket booster. Heritage forward skirts are aluminum 2219 welded structures. Loads are applied at the forward skirt thrust post and ball assembly. Testing was needed because SLS ascent loads are roughly 40% higher than Space Shuttle loads. Testing objectives were to determine margins of safety, demonstrate reliability, and validate analytical models. Two forward skirts were structurally tested using the test configuration. The test stand applied loads to the thrust post. Four hydraulic actuators were used to apply axial load and two hydraulic actuators were used to apply radial and tangential loads. The first test was referred to as FSTA-1 (Forward Skirt Structural Test Article) and was performed in April/May 2014. The purpose of FSTA-1 was to verify the ultimate capability of the forward skirt subjected to ascent ultimate loads. Testing consisted of two liftoff load cases taken to 100% limit load followed by an ascent load case taken to 110% limit load. The forward skirt was unloaded to no load after each test case. Lastly, the forward skirt was tested to 140% limit and then to failure using the ascent loads. The second test was referred to as FSTA-2 and performed in July/August of 2014. The purpose of FSTA-2 was to verify the ultimate capability of the forward skirt subjected to liftoff ultimate loads. Testing consisted of six liftoff load cases taken to 100% limit load followed by the six liftoff cases taken to 140% limit load. Two ascent load cases were then tested to 100% limit load. The forward skirt was unloaded to no load after each test case. Lastly, the forward skirt was tested to 140% limit and then to failure using the ascent loads. The forward skirts on FSTA-1 and FSTA-2 successfully carried all applied liftoff and ascent load cases. Both FSTA-1 and FSTA-2 were tested to failure by increasing the ascent loads. Failure occurred in the forward skirt thrust post radius. The forward skirts on FSTA-1 and FSTA-2 had nearly identical failure modes. FSTA-1 failed at 1.72 times limit load and FSTA-2 failed at 1.62 times limit load. This difference is primarily attributed to variation in material properties in the thrust post region. Test data were obtained from strain gages, deflection gages, ARAMIS digital strain measurement, acoustic emissions, and high-speed video. Strain gage data and ARAMIS strain were compared to finite element (FE) analysis predictions. Both the forward skirt and tooling were modeled. This allows the analysis to simulate the loading as close as possible to actual test configuration. FSTA-1 and FSTA-2 were instrumented with over 200 strain gages to ensure all possible failure modes could be captured. However, it turned out that three gages provided critical strain data. One was located in the post bore and two on the post radius. More gages were not specified due to space limitations and the desire to not interfere with the use of the ARAMIS system on the post radius. Measured strains were compared to analysis results for the load cycle to failure. Note that FSTA-1 gages were lost before failure was reached. FSTA-2 gages made it to the failure load but one of the radius gages was lost before testing began. This gage was not replaced because of the time and cost associated with disassembly of the test structure. Correlation to analysis was excellent for FSTA-1. FSTA-2 was not quite as good because there was more residual strain from previous load cycles. FSTA-2 was loaded and unloaded with 12 liftoff cases and two ascent cases before taking the skirt to failure. FSTA-1 only had two liftoff cases and one ascent case before taking the skirt to failure. The ARAMIS system was used to determine strain at the post radius by processing digital images of a speckled paint pattern. Digital cameras recorded images of the speckled paint pattern. ARAMIS strain results for FSTA-2 just prior to failure. Note a high strain location develops near the left side. This high strain compares well to analysis prediction for both FSTA-1 and FSTA-2. The strain at this location was also plotted versus limit load. Both FSTA-1 and FSTA-2 had excellent correlation between ARAMIS and analysis strains. Acoustic emission (AE) sensors were used to monitor for damage formation that may occur during testing (e.g., crack formation and growth or propagation). AE was very important because after disassembly of FSTA-1, a crack was observed in the ball fitting radius. The ball fitting did not crack on FSTA-2. AE data was used to reconstruct when the crack occurred. The AE energy versus time plot for FSTA. The energy increased considerably at 850 seconds (152% limit load), indicating a crack could have formed at this point. The only visual evidence found that could have corresponded to this was the crack that initiated in the ball fitting. The cracks in the forward skirt aluminum structures would likely have been lower energy due to a lower modulus and all that were found after failure correlated to occurring after the initial crack in the post radius. This was verified by high-speed cameras used to record the failure.

Lohrer, J. D.↗

Visualizing the Three-Dimensional Arrangement of Hydrogen Atoms in Organic Molecules by Coulomb Explosion Imaging

Structure-sensitive methods based on femtosecond light or electron pulses are now making it possible to measure how molecular structures change during light-induced processes. Despite significant progress, high-fidelity imaging of nuclear positions remains a challenge even for relatively small molecular systems and, notably, regarding the positions of hydrogen atoms. As demonstrated in recent work, X-ray-induced Coulomb explosion imaging (CEI) may overcome this obstacle, as its sensitivity does not depend on the mass of the imaged atoms. The photoinduced ring opening of the heterocyclic molecule 2(5 H )-thiophenone has attracted recent interest. Here, in this work, we show that CEI offers a powerful route to imaging the peripheral H atoms in this molecule and thus, more generally, to tracking detailed nuclear motions (e.g., isomerizations) in organic molecules on ultrafast time scales. Specifically, we record momentum-space Coulomb explosion images that report on the three-dimensional positioning of all nuclei within the molecule, for instance, distinguishing H atoms in C–H bonds that lie within or are directed out of the plane defined by the heavy atoms. The prospect of imaging peripheral H atoms to probe photochemical dynamics is explored by coupling ab initio molecular dynamics with classical Coulomb explosion simulations, thereby differentiating potential photoproduct isomers, including those whose structures primarily differ in the position of the hydrogens.

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