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DOE OSTI2025

Revealing the Structure and Dynamics of Self-Generated Electric and Magnetic Fields Near Plasma Stagnation in Laser-Driven Hohlraums

By coupling newly developed triparticle charged particle radiography with radiography reconstruction algorithms and novel reconstruction postprocessing techniques, the spatial structure and time evolution of self-generated electric and magnetic fields in laser-driven vacuum hohlraums have been quantitatively revealed. Through high-fidelity data from a series of experiments, it is shown that late in the hohlraum evolution (after the end of laser drive) these fields are strongly correlated in both space and time, providing evidence that their evolution is primarily dominated by advection with the plasma flow. At these late times, plasma flow velocities inferred from both gross radiography analysis and field reconstructions (and corroborated with Thomson scattering measurements) indicate that the plasma is approaching stagnation near the hohlraum axis. Finally, these experiments provide not only new physical insight into spontaneously generated hohlraum fields, but also provide important spatially and temporally resolved information for future benchmarking of numerical codes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Unveiling the Structure and Dynamics of Water Confined in Colloidal Boehmite Suspensions

Thin fluid layers confined between nanoparticles play an important role in several natural and industrial systems, including radioactive wastes stored in tanks at the U.S. Department of Energy’s Hanford site. Multimodal neutron and computational approaches have been integrated to examine the properties of one, two, and four layers of water (H 2 O or D 2 O) on nanoparticulate, hydrous, or deuterated boehmite (γ-AlOOH or γ-AlOOD). Exposure of deuterated boehmite to H 2 O at 90 °C yielded rapid H/D isotopic exchange likely driven by a Grotthus-like proton-hopping mechanism. The in-plane and out-of-plane vibrations of the structural hydroxyls involved in this exchange were observed for both the hydrated and deuterated boehmite. These observations were confirmed by molecular dynamics simulations that also showed that single water molecules on the (010) surface bond to the structure via four bonds: two from hydrogens (deuteriums) on the water to surrounding oxygens and two from the water’s oxygen to surrounding OD/OH. Bulk water-like properties began to appear once four monolayers of water had been added, but steric crowding limited water diffusion rates once two monolayers had been added. The super-Arrhenius temperature dependence observed at four monolayers indicated glass-like behavior in a well-formed hydrogen-bonding network. Such a network is not sufficiently developed, however, when the surface water coverage is less than four layers. In conclusion, the unique nature of these layers can provide critical information for understanding forces between particles in proximity, and resultant effects on suspension rheology.

Anovitz, Lawrence M. [Oak Ridge National Laborator↗

DOE OSTI2026

Data-driven particle dynamics: Structure-preserving coarse-graining for emergent behavior in non-equilibrium systems

Multiscale systems are ubiquitous in science and technology, but are notoriously challenging to simulate as short spatiotemporal scales must be appropriately linked to emergent bulk physics. When expensive high-dimensional dynamical systems are coarse-grained into low-dimensional models, the entropic loss of information leads to emergent physics which are dissipative, history-dependent, and stochastic. To machine learn coarse-grained dynamics from time-series observations of particle trajectories, we propose a framework using the metriplectic bracket formalism that preserves these properties by construction; most notably, the framework guarantees discrete notions of the first and second laws of thermodynamics, conservation of momentum, and a discrete fluctuation-dissipation balance crucial for capturing non-equilibrium statistics. We introduce the mathematical framework abstractly before specializing to a particle discretization. As labels are generally unavailable for entropic state variables, we introduce a novel self-supervised learning strategy to identify emergent structural variables. We validate the method on benchmark systems and demonstrate its utility on two challenging examples: (1) coarse-graining star polymers at challenging levels of coarse-graining while preserving non-equilibrium statistics, and (2) learning models from high-speed video of colloidal suspensions that capture coupling between local rearrangement events and emergent stochastic dynamics. We provide open-source implementations in both PyTorch and LAMMPS, enabling large-scale inference and extensibility to diverse particle-based systems.

Computational Engineering, Finance, and Science (c↗

DOE OSTI2020

Insights into the Structure and Dynamics of Metal–Organic Frameworks via Transmission Electron Microscopy

Metal–organic frameworks (MOFs) are hybrid materials composed of metal ions and organic linkers featuring high porosity, crystallinity, and chemical tunability at multiple length scales. Here, a recent advancement in transmission electron microscopy (TEM) and its direct application to MOF structure–property relationships have changed how we consider rational MOF design and development. Herein, we provide a perspective on TEM studies of MOFs and highlight the utilization of state-of-the-art TEM technologies to explore dynamic MOF processes and host–guest interactions. Additionally, we provide thoughts on what the future holds for TEM in the study of MOFs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Capturing the generation and structural transformations of molecular ions

Molecular ions are ubiquitous and play pivotal roles in many reactions, particularly in the context of atmospheric and interstellar chemistry. However, their structures and conformational transitions, particularly in the gas phase, are less explored than those of neutral molecules owing to experimental difficulties. A case in point is the halonium ions, whose highly reactive nature and ring strain make them short-lived intermediates that are readily attacked even by weak nucleophiles and thus challenging to isolate or capture before they undergo further reaction. Here we show that mega-electronvolt ultrafast electron diffraction (MeV-UED), used in conjunction with resonance-enhanced multiphoton ionization, can monitor the formation of 1,3-dibromopropane (DBP) cations and their subsequent structural dynamics forming a halonium ion. We find that the DBP + cation remains for a substantial duration of 3.6 ps in aptly named ‘dark states’ that are structurally indistinguishable from the DBP electronic ground state. The structural data, supported by surface-hopping simulations and ab initio calculations, reveal that the cation subsequently decays to iso-DBP + , an unusual intermediate with a four-membered ring containing a loosely bound bromine atom, and eventually loses the bromine atom and forms a bromonium ion with a three-membered-ring structure. We anticipate that the approach used here can also be applied to examine the structural dynamics of other molecular ions and thereby deepen our understanding of ion chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Mapping structures and dynamics with frequency-correlated diffusion exchange

Understanding molecular motion in diffusion-driven complex environments is critical for designing sustainable materials and improving chemical processes. Here, we introduce a multidimensional nuclear magnetic resonance (NMR) method that captures how molecular populations exchange across different dynamic regimes. By extending the modulated gradient spin-echo technique to include frequency-frequency correlations, our approach reveals diffusion pathways that are otherwise obscured in heterogeneous systems. Implemented on a unilateral NMR magnet, the method eliminates gradient pulsing constraints and accesses dynamics in the kilohertz regime. We apply this technique to swelling and acid-catalyzed deconstruction of cross-linked and linear polymers to observe how structural heterogeneity evolves over time. By linking molecular motion to topology and chemical state, we extract physical metrics such as fractal surface dimensionality and reaction wavefront velocity, properties inaccessible with standard diffusion measurements. This work expands the capabilities of NMR for probing soft matter, with implications for polymer recycling and materials design.

Fricke, Sophia N. [University of California, Berke↗

NASA NTRS1990

Calculation of flight vibration levels of the AH-1G helicopter and correlation with existing flight vibration measurements

NASA-Langley is sponsoring a rotorcraft structural dynamics program with the objective to establish in the U.S. a superior capability to utilize finite element analysis models for calculations to support industrial design of helicopter airframe structures. In the initial phase of the program, teams from the major U.S. manufacturers of helicopter airframes will apply extant finite element analysis methods to calculate loads and vibrations of helicopter airframes, and perform correlations between analysis and measurements. The aforementioned rotorcraft structural dynamics program was given the acronym DAMVIBS (Design Analysis Method for Vibrations). Sikorsky's RDYNE Rotorcraft Dynamics Analysis used for the correlation study, the specifics of the application of RDYNE to the AH-1G, and comparisons of the predictions of the method with flight data for loads and vibrations on the AH-1G are described. RDYNE was able to predict trends of variations of loads and vibrations with airspeed, but in some instances magnitudes differed from measured results by factors of two or three to one. Sensitivities were studied of predictions to rotor inflow modeling, effects of torsional modes, number of blade bending modes, fuselage structural damping, and hub modal content.

Sopher, R.↗

NASA NTRS2009

International Space Station Solar Alpha Rotary Joint Failure Analysis: The Materials and Processes Perspective

This paper summarizes the on-orbit structural dynamic data and the related modal analysis, model validation and correlation performed for the ISS configurations spanning ISS Stage 12A. The objective of this analysis is to validate and correlate analytical models used to verify the ISS critical interface dynamic loads and improve its fatigue life prediction. On-Orbit dynamic responses were measured during the ISS configurations throughout ISS Stage 12A by the two main ISS instrumentation systems; Internal Wireless Instrumentation System (IWIS) and the Structural Dynamic Measurement System (SDMS). These nominal on-orbit events include Russian vehicle docking and undockings. Also, the ISS photogrammetric system recorded the movements of the 2A and 4A solar arrays during a modified ISS maneuver. Modal analyses were performed on the measured data to extract modal parameters including frequency, damping and mode shapes. Correlation and comparisons between the test and analytical frequencies and mode shapes were performed to assess the accuracy of the analytical models for the ISS configurations under consideration.

Dasgupta, Rajib↗

NASA NTRS2009

ISS Stage 12A Post-Flight Modal Analysis, Model Validation and Correlation

Fitzpatrick, Kristin↗

DOE OSTI2019

Ligand dynamics control structure, elasticity, and high-pressure behavior of nanoparticle superlattices

Precise engineering of nanoparticle superlattices (NPSLs) for energy applications requires a molecular-level understanding of the physical factors governing their morphology, periodicity, mechanics, and response to external stimuli. Such knowledge, particularly the impact of ligand dynamics on physical behavior of NPSLs, is still in its infancy. Here in this paper, we combine coarse-grained molecular dynamics simulations, and small angle X-ray scattering experiments in a diamond anvil cell to demonstrate that coverage density of capping ligands (i.e., number of ligands per unit area of a nanoparticle's surface), strongly influences the structure, elasticity, and high-pressure behavior of NPSLs using face-centered cubic PbS-NPSLs as a representative example. We demonstrate that ligand coverage density dictates (a) the extent of diffusion of ligands over NP surfaces, (b) spatial distribution of the ligands in the interstitial spaces between neighboring NPs, and (c) the fraction of ligands that interdigitate across different nanoparticles. We find that below a critical coverage density (1.8 nm-2 for 7 nm PbS NPs capped with oleic acid), NPSLs collapse to form disordered aggregates via sintering, even under ambient conditions. Above the threshold ligand coverage density, NPSLs surprisingly preserve their crystalline order even under high applied pressures (~40–55 GPa), and show a completely reversible pressure behavior. This opens the possibility of reversibly manipulating lattice spacing of NPSLs, and in turn, finely tuning their collective electronic, optical, thermo-mechanical, and magnetic properties.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1986

Modal test and analysis: Multiple tests concept for improved validation of large space structure mathematical models

For the structural dynamic analysis of large space structures, the technology in structural synthesis and the development of structural analysis software have increased the capability to predict the dynamic characteristics of the structural system. The various subsystems which comprise the system are represented by various displacement functions; the displacement functions are then combined to represent the total structure. Experience has indicated that even when subsystem mathematical models are verified by test, the mathematical representations of the total system are often in error because the mathematical model of the structural elements which are significant when loads are applied at the interconnection points are not adequately verified by test. A multiple test concept, based upon the Multiple Boundary Condition Test (MBCT), is presented which will increase the accuracy of the system mathematical model by improving the subsystem test and test/analysis correlation procedure.

Wada, B. K.↗

NASA NTRS1992

FREPS - A forced response prediction system for turbomachinery blade rows

FREPS (Forced REsponse Predicition System) is a software system that integrates structural dynamic, steady and unsteady aerodynamic analyses to efficiently predict the forced dynamic stresses of turbomachinery blades to aerodynamic and mechanical excitations. The program performs flutter analysis also. The FREPS system uses a modal approach for aeroelastic analysis. The structural dynamic analysis is based on MSC/NASTRAN, the steady aerodynamic analysis is based on potential theory and the unsteady aerodynamic analysis is based on a linearization of the non-uniform potential mean flow. The capabilities of the program are described and illustrated by application to the High Pressure Oxygen Turbopump turbine of the Space Shuttle Main Engine.

Murthy, Durbha V.↗

NASA NTRS2000

Engine System Loads Development for the Fastrac 60K Flight Engine

Early implementation of structural dynamics finite element analyses for calculation of design loads is considered common design practice for high volume manufacturing industries such as automotive and aeronautical industries. However, with the rarity of rocket engine development programs starts, these tools are relatively new to the design of rocket engines. In the new Fastrac engine program, the focus has been to reduce the cost to weight ratio; current structural dynamics analysis practices were tailored in order to meet both production and structural design goals. Perturbation of rocket engine design parameters resulted in a number of Fastrac load cycles necessary to characterize the impact due to mass and stiffness changes. Evolution of loads and load extraction methodologies, parametric considerations and a discussion of load path sensitivities are discussed.

Frady, Greg↗

NASA NTRS2003

High-Frequency Testing of Composite Fan Vanes With Erosion-Resistant Coating Conducted

The mechanical integrity of hard, erosion-resistant coatings were tested using the Structural Dynamics Laboratory at the NASA Glenn Research Center. Under the guidance of Structural Mechanics and Dynamics Branch personnel, fixturing and test procedures were developed at Glenn to simulate engine vibratory conditions on coated polymer-matrix- composite bypass vanes using a slip table in the Structural Dynamics Laboratory. Results from the high-frequency mechanical bench testing, along with concurrent erosion testing of coupons and vanes, provided sufficient confidence to engine-endurance test similarly coated vane segments. The knowledge gained from this program will be applied to the development of oxidation- and erosion-resistant coatings for polymer matrix composite blades and vanes in future advanced turbine engines. Fan bypass vanes from the AE3007 (Rolls Royce America, Indianapolis, IN) gas turbine engine were coated by Engelhard (Windsor, CT) with compliant bond coatings and hard ceramic coatings. The coatings were developed collaboratively by Glenn and Allison Advanced Development Corporation (AADC)/Rolls Royce America through research sponsored by the High-Temperature Engine Materials Technology Project (HITEMP) and the Higher Operating Temperature Propulsion Components (HOTPC) project. High-cycle fatigue was performed through high-frequency vibratory testing on a shaker table. Vane resonant frequency modes were surveyed from 50 to 3000 Hz at input loads from 1g to 55g on both uncoated production vanes and vanes with the erosion-resistant coating. Vanes were instrumented with both lightweight accelerometers and strain gauges to establish resonance, mode shape, and strain amplitudes. Two high-frequency dwell conditions were chosen to excite two strain levels: one approaching the vane's maximum allowable design strain and another near the expected maximum strain during engine operation. Six specimens were tested per dwell condition. Pretest and posttest inspections were performed optically at up to 60 magnification and using a fluorescent-dye penetrant. Accumulation of 10 million cycles at a strain amplitude of two to three times that expected in the engine (approximately 670 Hz and 20g) led to the development of multiple cracks in the coating that were only detectable using fluorescent-dye penetrant inspection. Cracks were prevalent on the trailing edge and on the convex side of the midsection. No cracking or spalling was evident using standard optical inspection at up to 60 magnification. Further inspection may reveal whether these fine cracks penetrated the coating or were strictly on the surface. The dwell condition that simulated actual engine conditions produced no obvious surface flaws even after up to 80 million cycles had been accumulated at strain amplitudes produced at approximately 1500 Hz and 45g.

Bowman, Cheryl L.↗

DOE OSTI2023

Rheological dynamics and structural characteristics of supramolecular assemblies of β-cyclodextrin and sulfonic surfactants

Cyclodextrins are highly functional compounds with a hydrophobic cavity capable of forming supramolecular inclusion complexes with various classes of molecules including surfactants. The resultant rich nanostructures and their dynamics are an interesting research problem in the area of soft condensed matter and related applications. In this paper, we report novel dynamical supramolecular assemblies based on the complexation of β-cyclodextrin with 3 different sulfonic surfactants, which are sodium hexadecylsulfate, sodium dodecylbenzenesulfonate, and myristyl sulfobetaine. It was observed that a β-cyclodextrin : surfactant/2 : 1 molar ratio was ideal for inducing axial growth and imparting large viscosities in the suspensions. Such complexation processes were accompanied by intriguing nanostructural phase behaviors and rheological properties that were very sensitive to the molecular architecture of sulfonic surfactants. The presence of an amino group in the head group of the surfactant allowed for large viscosities that reached 2.4 × 10 4 Pa s which exhibited gel-like behavior. In contrast, smaller viscosity values with a lower consistency index were observed when a bulky aromatic ring was present instead. DIC microscopy was used to visually probe the microstructure of the systems with respect to sulfonate molecular architecture. Additionally, surface tension measurements, and FTIR and NMR spectroscopies were used to gain insights into the nature of interactions that lead to the complexation and nanostructural characteristics. Finally, mechanics correlating the supramolecular morphologies to the rheological properties were proposed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Lattice structure and dynamics of sparse molecular crystals: OsO4 and RuO4

This dataset contains input and output files from DFT simulations used to reproduce the electronic and phonon calculations of bulk and molecular OsO₄ and RuO₄. The files include data from initial electronic structure and phonon calculations performed using different functionals: PBE, PBEsol, and vdW-DF-optB86b. The computed phonon frequencies are compared with Raman crystal and gas-phase frequencies from existing literature, while the calculated phonon density of states (PhDOS) is compared with experimental PhDOS data.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Cryo-electron tomography related radiation-damage parameters for individual-molecule 3D structure determination

To understand the dynamic structure–function relationship of soft- and biomolecules, the determination of the three-dimensional (3D) structure of each individual molecule (nonaveraged structure) in its native state is sought-after. Cryo-electron tomography (cryo-ET) is a unique tool for imaging an individual object from a series of tilted views. However, due to radiation damage from the incident electron beam, the tolerable electron dose limits image contrast and the signal-to-noise ratio (SNR) of the data, preventing the 3D structure determination of individual molecules, especially at high-resolution. Although recently developed technologies and techniques, such as the direct electron detector, phase plate, and computational algorithms, can partially improve image contrast/SNR at the same electron dose, the high-resolution structure, such as tertiary structure of individual molecules, has not yet been resolved. Here, we review the cryo-electron microscopy (cryo-EM) and cryo-ET experimental parameters to discuss how these parameters affect the extent of radiation damage. This discussion can guide us in optimizing the experimental strategy to increase the imaging dose or improve image SNR without increasing the radiation damage. With a higher dose, a higher image contrast/SNR can be achieved, which is crucial for individual-molecule 3D structure. With 3D structures determined from an ensemble of individual molecules in different conformations, the molecular mechanism through their biochemical reactions, such as self-folding or synthesis, can be elucidated in a straightforward manner.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1981

SPAR analysis of LDEF vibration characteristics

This paper presents a structural dynamic modeling of the Long Duration Exposure Facility (LDEF), which is a Space Shuttle payload of passive scientific experiments contained in trays mounted on a large cylindrically shaped structure. Special detailed finite element modeling, using the SPAR system of computer programs was required to obtain good agreement between analytical and test vibrations modes. Experimental trays contributed significantly to overall LDEF stiffnesses, and these contributions were realistically represented for each tray by the stiffness matrix of an equivalent orthotropic panel in the overall LDEF SPAR model. Orthotropic stiffnesses for this panel were obtained from finely detailed statically loaded tray SPAR models in which stiffness coupling was accounted for along with partial relative sliding allowed by the tray clamping attachments. Joint boundary conditions were also significant in the structural dynamic modeling of LDEF, and static data proved valuable in assessing modeling of local end fittings.

Edighoffer, H. H.↗