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DOE OSTI2026

Validated ligand geometries for macromolecular refinement restraints and molecular-mechanics force fields

In macromolecular structure refinement, the low observation-to-parameter ratio and the lack of high-resolution data are countered by using a priori information in the form of restraints. Having accurate geometries of the chemical entities in the sample is paramount for generating accurate chemical restraints and, therefore, accurate macromolecular structures. In particular, it is desirable to have accurate restraints for known and novel ligand entities. Quantum mechanics (QM) can minimize the energy of a ligand by adjusting its geometry, and these geometries can be used to generate restraints for macromolecular refinement. This article describes a library of approximately 37 000 small molecules extracted from the Chemical Component Dictionary in the Protein Data Bank and minimized by density-functional QM. The library includes restraint files for use in crystallography or cryo-EM refinement, along with files suitable for molecular-dynamics simulation. Because the geometries are validated using the Cambridge Structural Database, the restraints library provides users with both functional restraints and minimized geometries. This work also provides procedures for generating new and accurate restraints.

Amber↗

DOE OSTI2025

Geometric Interpretation of the Cluster Location Problem Part I: Theory

We present a new framing of the seismic location problem using principles drawn from differential geometry. Our interpretation relies upon the common assumption that travel times observed across a network are continuous, differentiable functions of source location. In consequence, travel‐time functions constitute a differentiable map between the source region and a Riemannian manifold. The manifold is said to be the image of the source region embedded in a generally high‐dimension travel‐time vector space. A cluster of events in the source region has an image of discrete points on the manifold, that, except in the simplest cases, cannot be viewed directly. However, it is possible to project the image of a cluster into a tangent space of the manifold for direct visualization. The projection operator can be computed directly from the data without a velocity model, but produces a distorted rendering of the cluster geometry. With a model we can predict the distortions and correct them to estimate cluster geometry. We develop these points with the simplest possible example, one for which direct visualization of the manifold is possible, using the example as an introduction to the relevant concepts from differential geometry in a familiar setting. The tangent space, a local linearization of the manifold, plays a key role. We develop a metric to estimate the limits of linearization, that is, to determine when the curvature of the manifold invalidates the linear assumption. We also examine the interplay of model error, inadequate network geometry, and pick error. We then generalize our results from the simple case to the general case of 3D source regions observed by general networks. Although we do suggest a new “project and correct” method for location, we do not develop it into a practical algorithm. In conclusion, our intention rather is to highlight new analytical methods grounded in differential geometry.

East Pacific Ocean Islands↗

DOE OSTI2024

Inferring the scrape-off layer heat flux width in a divertor with a low degree of axisymmetry

Plasma facing components (PFCs) in the next generation of tokamak devices will operate in challenging environments, with heat loads predicted to exceed 10 MWm -2 . The magnitude of these heat loads is set by the width of the channel, the ‘scrape-off layer’ (SOL), into which heat is exhausted, and can be characterised by an e-folding length scale for the decay of heat flux across the channel. It is expected this channel will narrow as tokamaks move towards reactor relevant conditions. Understanding the processes involved in setting the SOL heat flux width is imperative to be able to predict the heat loads PFCs must handle in future devices. Measurements of the SOL width are performed on the high-field spherical tokamak, ST40, using a newly commissioned infrared thermography system. With its high on-axis toroidal magnetic field (≥1.5 T) ST40 is uniquely positioned to investigate the influence of toroidal field on the heat flux width in spherical tokamaks, whilst also extending measurements of the SOL width in spherical tokamaks to increased poloidal field (≥0.3 T). Due to the divertor on ST40 having a low degree of axisymmetry, it is necessary for a set of radial measurements of the heat flux to be taken across the divertor, made possible using an automated toolchain that fully incorporates its 3D geometry. These radial profiles are combined with the magnetic geometry of the plasma to infer the width of the SOL, with both Eich and double exponential profiles of heat flux observed. A reduction in the heat flux is observed toroidally across part of the divertor, along with increased heat loads observed locally around the edges of the tiles. Future work in characterising the impact of tile misalignment and uncertainties in the reconstructed divertor magnetic geometry is required in order to further understand the observed heat flux patterns, as are additional investigations into the role potentially being played by an inhomogeneous sheath electric field.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Geometry and size dependent microstructure and crack formation in Rene 41 superalloy fabricated by laser powder bed fusion

This study provides a systematic investigation into the size and geometry-dependent microstructural evolution and cracking susceptibility of LPBF-fabricated Rene 41. By coupling experimental microstructural analysis with thermal modeling, this research uniquely identifies the relationship between geometry-specific thermal histories, carbide coarsening, and liquation cracking. Four different geometries with varying thickness were fabricated with the identical process parameters. It was found that the grain size and morphology are not affected by the part size. However, the thinner parts exhibited coarser sub-grain structures compared to the thicker ones. The crack formation was observed for the parts with cross-sections smaller than 1 mm, whereas thicker parts had high density without any defects. Further, the cracks were observed in the interdendritic regions, suggesting that liquation cracking was the active micro-crack formation mechanism. The detailed microstructural analysis combined with a thermal finite element analysis proved that the heat extraction efficiency was lower for thinner parts causing a lower cooling rate and coarser carbides, making them more susceptible to constitutional liquation. Microhardness measurements were conducted for each geometry and correlated with the observed microstructural variations. The findings highlight the critical need for geometry-specific optimization of LPBF process parameters to mitigate cracking and achieve microstructural uniformity, offering valuable insights into the fabrication of complex, high-performance aerospace components.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Evaluation of additive manufacturing side channels for nuclear nonproliferation applications

The nuclear industry is continuing to grow and adopt new technologies to manufacture components. One of the technologies under consideration is additive manufacturing (AM). AM could make production of components at lower cost and could lessen lead times significantly. However, AM could be prone to proliferation risks. AM machines give off signatures during the manufacturing process, and these signatures offer an alternative means of observing the component. Correlations between these signatures and the geometry being manufactured could be developed; enabling proliferators as they could take advantage of these correlations to steal AM manufacturing instructions relating to nuclear technology. This work pertains to preliminary work exploring the feasibility of tapping into AM side channels to predict geometries being manufactured on AM machines. The feasibility of utilizing vibration to draw geometric correlations will be assessed on an Ultimaker 2 + thermoplastic 3D printer.

Additive manufacturing↗

DOE OSTI2025

Quantum geometry embedded in unitarity of evolution: Revealing its impacts as geometric oscillation and dephasing in spin resonance and crystal bands

Quantum Hall effects provide intuitive ways of revealing the topology in crystals, i.e., each quantized “step” represents a distinct topological state. Here, we seek a counterpart for “visualizing” quantum geometry, which is a broader concept. Here we show how geometry emerges in quantum as an intrinsic consequence of unitary evolution, composing a framework compatible with quantum metric and independent of specific details or approximations, suggesting quantum geometry may have widespread applicability. Indeed, we exemplify geometric observables, such as oscillation, dephasing, in magnetic resonance or band driving scenarios. Anomalies, supported by both analytic and numerical solutions, underscore the advantages of adopting a geometric perspective, potentially yielding distinguishable experimental signatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Towards Exascale Astrophysics of Mergers and Supernovae (TEAMS)

The TEAMS project brought together cutting-edge simulations, theoretical insights, and collaborative efforts to deepen our understanding of some of the universe’s most extreme phenomena—supernovae, neutron star mergers, and the powerful signals they emit. Using one of the largest suites of 3D supernova simulations ever conducted, researchers uncovered new insights into how massive stars explode, how those explosions vary by stellar mass, and what conditions lead to the birth of neutron stars or black holes. They also studied the radiation and gravitational wave signals emitted during these events, revealing how future observations can be used to uncover what happens deep inside collapsing stars. The team developed improved tools for modeling how light and neutrinos behave in such explosive environments, enabling more accurate predictions of what astronomers might observe. Work also explored how the chemical composition and geometry of kilonovae—the visible explosions that follow neutron star mergers—influence their signals and can reveal the origins of heavy elements like gold. These efforts not only advanced scientific knowledge, but also trained a new generation of researchers at the intersection of astrophysics, computational science, and nuclear theory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Immersive Scientific Visualization of Molten-Salt Reactor Waste Characteristics Using Virtual Reality

Immersive visualization is changing how we explore, communicate, and understand complex scientific systems. In nuclear energy, an area in which data are often multidimensional, time-dependent, and difficult to interpret, virtual reality (VR) represents a powerful and intuitive informational medium. This work introduces a VR-based platform that visualizes the post-shutdown behavior and waste management lifecycle of molten-salt reactors (MSRs), a next-generation reactor type with unique operational and safety characteristics. The platform, built in Unity, is streamed on the Meta Quest 3 headset. It transforms high-fidelity simulation data into an interactive, immersive experience. Users can explore time-dependent reactor characteristics such as nuclide decay, which is a key factor for evaluating reactor waste strategies. The datasets were generated using the MOOSE (Multiphysics Object-Oriented Simulation Environment) framework and then processed through ParaView scripting for smooth integration into Unity. From a visualization standpoint, the platform emphasizes spatial storytelling, temporal exploration, and user-centered interaction. Users can navigate 3D reactor geometries, slice through volumetric data, and manipulate time to observe how physical phenomena evolve. Real-scale rendering and embodied interaction make the experience feel tangible. The interface is designed to be accessible, even to those without nuclear or simulation expertise. This lowers the barrier for stakeholders, policymakers, and the general public, while still supporting expert analysis and collaborative decision-making. This work shows how immersive visualization can function as both a scientific tool and a communication interface. By integrating simulation, processing, and visualization into a cohesive workflow, we offer a scalable framework for immersive scientific storytelling. The modular design supports future extensions to other reactor types and lifecycle stages, from shutdown to long-term storage, making the platform adaptable for both research and outreach.

99 - GENERAL AND MISCELLANEOUS↗

DOE OSTI2024

Initial energy-momentum to final flow: A general framework for heavy-ion collisions

The evolution of a relativistic heavy-ion collision is typically understood as a process that transmutes the initial geometry of the system into the final momentum distribution of observed hadrons, which can be described via a cumulant expansion of the initial distribution of energy density and is represented at leading order as the well-known eccentricity scaling of anisotropic flow. We extend this framework to include the contribution from initial momentum-space properties, as encoded in other components of the energy-momentum tensor. Furthermore, we confirm the validity of the framework in state-of-the-art hydrodynamic simulations of large and small systems. With this framework, it is possible to separate the effects of early time dynamics from those of final-state evolution, even in the case when the distribution of energy does not fully determine subsequent evolution, as for example, in small systems. Specifically, we answer the question of when and how azimuthal correlations from the initial state survive to the final state. In very small systems such as 𝑝−𝑝, for example, initial momentum degrees of freedom dominate over energy. Thus, even if the system forms a quark-gluon plasma that is well described by hydrodynamics, the usual hydrodynamic picture of the transmutation of initial geometry to final momentum anisotropy is broken. Nevertheless, we show that the hydrodynamic response to the full energy-momentum tensor can be well understood in a similar manner as larger systems. Additionally, this framework elucidates the generic features of the system's evolution that are responsible for the impressive success of hydrodynamic simulations, but which may still hold even in cases where hydrodynamics is not applicable.

Relativistic heavy-ion collisions↗

DOE OSTI2025

Two-photon Rydberg EIT resonances in non-collinear beam configurations

We study the modifications of Rydberg EIT resonances in non-collinear geometry in which the two required optical fields cross at a small non-zero angle. We observe a strong broadening and amplitude reduction even for small angles when compared to exact counter-propagating and co-propagating collinear geometries. We confirm that such EIT peak deterioration results from the additional Doppler broadening due to the transverse velocity distribution of atoms. The numerical simulation closely matches the experimental measurements. While a non-collinear geometry provides improved spatial resolution for Rydberg EIT electrometry, we conclude that the crossing angle must be small to maintain field sensitivity.

Su, Kevin↗

DOE OSTI2025

Optical evolution of AT 2024wpp: the high-velocity outflows in Cow-like transients are consistent with high spherical symmetry

ABSTRACT We present the analysis of optical/near-infrared (NIR) data and host galaxy properties of a bright, extremely rapidly evolving transient, AT 2024wpp, which resembles the enigmatic AT 2018cow. AT 2024wpp rose to a peak brightness of $c=-21.9$ mag in 4.3 d and remained above the half-maximum brightness for only 6.7 d. The blackbody fits to the photometry show that the event remained persistently hot ($T\gtrsim 20\, 000$ K) with a rapidly receding photosphere ($v\sim 11\, 500$ km s$^{-1}$), similarly to AT 2018cow albeit with a several times larger photosphere. $JH$ photometry reveals an NIR excess over the thermal emission at $\sim +20$ d, indicating a presence of an additional component. The spectra are consistent with blackbody emission throughout our spectral sequence ending at $+21.9$ d, showing a tentative, very broad emission feature at $\sim 5500$ Å – implying that the optical photosphere is likely within a near-relativistic outflow. Furthermore, reports of strong X-ray and radio emission cement the nature of AT 2024wpp as a likely Cow-like transient. AT 2024wpp is the second event of the class with optical polarimetry. Our $BVRI$ observations obtained from $+6.1$ to $+14.4$ d show a low polarization of $P\lesssim 0.5$ per cent across all bands, similar to AT 2018cow that was consistent with $P\sim 0$ per cent during the same outflow-driven phase. In the absence of evidence for a preferential viewing angle, it is unlikely that both events would have shown low polarization in the case that their photospheres were aspherical. As such, we conclude that the near-relativistic outflows launched in these events are likely highly spherical, but polarimetric observations of further events are crucial to constrain their ejecta geometry and stratification in detail.

Pursiainen, M.↗

DOE OSTI2024

Stress-controlled medium-amplitude oscillatory shear (MAOStress) of PVA–Borax

We report the first-ever complete measurement of MAOStress material functions, which reveal that stress can be more fundamental than strain or strain rate for understanding linearity limits as a function of Deborah number. The material used is a canonical viscoelastic liquid with a single dominant relaxation time: polyvinyl alcohol (PVA) polymer solution cross-linked with tetrahydroborate (Borax) solution. We outline experimental limit lines and their dependence on geometry and test conditions. These MAOStress measurements enable us to observe the frequency dependence of the weakly nonlinear deviation as a function of stress amplitude. The observed features of MAOStress material functions are distinctly simpler than MAOStrain, where the frequency dependence is much more dramatic. The strain-stiffening transient network model was used to derive a model-informed normalization of the nonlinear material functions that accounts for their scaling with linear material properties. Moreover, we compare the frequency dependence of the critical stress, strain, and strain-rate for the linearity limit, which are rigorously computed from the MAOStress and MAOStrain material functions. While critical strain and strain-rate change by orders of magnitude throughout the Deborah number range, critical stress changes by a factor of about 2, showing that stress is a more fundamental measure of nonlinearity strength. This work extends the experimental accessibility of the weakly nonlinear regime to stress-controlled instruments and deformations, which reveal material physics beyond linear viscoelasticity but at conditions that are accessible to theory and detailed simulation.

Mechanics↗

DOE OSTI2025

Comparison Study of Conventional and Adaptive Mesh Refinement in Organic Material Decomposition Models

This study compares conventional mesh refinement techniques, specifically Uniform Mesh Refinement (UMR), with a new Adaptive Mesh Refinement (AMR) method, applied to Organic Material Decomposition (OMD) models. The proposed benefit of AMR is that only areas that require refinement, based on minimizing a specific field gradient, are refined thus decreasing model wall time compared to conventional UMR methods. This work specifically focuses on comparing UMR and AMR methods on decomposing (both No-Flow and Porous-Flow material models) Polymeric Methylene Diisocyanate (PMDI) polyurethane foam. Throughout the work, the geometry increased in complexity to assess the refinement methods performance at varying levels geometric intricacy. While AMR has been shown to work well in a variety of applications, the UMR approach proved to be computationally faster, for many of the geometries and foam decomposition models, than AMR. However, it was observed that at higher levels of refinement, greater than 3 UMR, AMR begins to be computationally better. Additionally, the settings used to perform AMR greatly impact its performance, and lessons learned, in terms of OMD models, are shared. Due to physics involved in material decomposition, specifically the evolution of state variables, these problems don’t fully benefit from the advantages of AMR.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Comparing Synthetic Routes and Thermal Characteristics of Alternate APO Variants

Low density, high-strength, temperature-resistant foams see widespread application in the aerospace and weapons fields due to their excellent qualities as structural supports. In these demanding environments, the most common formulation is a three-phase syntactic foam containing APOCure-601, BMI, and carbon or glass microballoons. Of these, APOCure-601 and BMI form the polymer resin amino-poly(oxadiazole) bismaleimide (APO-BMI), also known as Legacy APO or S-1,2-Ethyl-APO. In manufacturing this foam, the selective laser sintering (SLS) additive manufacturing technique is quickly gaining prominence, over more traditional injection molding since SLS allows for 3D printing of materials and reduces overall cost and waste production. That said, SLS also requires a narrow window between the melt and cure temperatures for a successful print. SLS printing of APO-BMI is therefore difficult since the compound possesses a broad window between its melting and curing temperatures, and also requires several post-cure steps or complete polymerization. This work explores synthesis optimization and thermal characteristics for variant Apo-BMI structures by observing the effect that alternative heteroatoms in the APO linkages, geometries 0f the BMI groups, and bridge structure identities impart on the resultant material. Synthetic methods for these altered structures were established in batch, with some others further converted to continuous flow chemistry, a method that produces materials in a continuous stream and is highly reproducible and readily scaled. Additionally, each structural change significantly altered the melt and cure properties for each APO variant, which is advantageous for SLS manufacturing.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

A Unified Model of Cosmic-Ray Propagation and Radio Extreme Scattering Events from Intermittent Interstellar Structures

Intermittent magnetic structures are a plausible candidate for explaining cosmic-ray (CR) diffusion rates derived from observed CR energy spectra. Independently, studies of extreme scattering events (ESEs) of radio quasars and pulsar scintillation have hinted that very straight, large aspect ratio magnetic current sheets may be responsible for the localized large scattering of radio waves. The required shortest axis of the typical structures producing ESEs is of the same scale (∼au) as the gyroradii of ∼GeV CRs. In this Letter, we propose that the same magnetic/density sheets can produce large scattering of both CRs and radio waves. We demonstrate that the geometry and volume-filling factor of the sheets derived from quasar ESEs can explain the observed mean free path of GeV CRs without introducing free parameters. The model places constraints on the sheet geometry, such as straightness and large aspect ratio, and assumes that the statistics of the sheets are similar throughout the Galactic volume. We therefore discuss observational tests of the sheet model, which includes observations of echoes in pulsars and fast radio bursts, gravitationally lensed quasars, the distribution of ESE durations, and spatial correlations between ESE events and rotation measure fluctuations. Such tests will be enabled by upcoming wide-field radio instruments, including the Canadian Hydrogen Observatory and Radio-transient Detector and Deep Synoptic Array 2000 Antennas.

Kempski, Philipp [Princeton Univ., NJ (United Stat↗

DOE OSTI2026

Nanosecond Structure of Radical Pair Intermediates from High-Frequency Quantum Oscillations: Insight into the Q A •– to Q B Electron Transfer Step in Purple Bacterial Photosynthesis

We demonstrate the validity of our approach to deduce, from the anisotropy of quantum oscillations, the geometry of short-lived radical pair intermediates in photosynthesis. A global fit of a two-dimensional W-band (94 GHz) electron paramagnetic resonance (EPR) experiment provides the same global minimum values for the geometry of the A-side radical pair P 700 •+ A 1A •− in photosystem I (PSI) as observed in a previous Q-band (34 GHz) EPR study, yet with a significantly increased convergence rate of 62%. This demonstrates that the global fit yields the correct radical pair geometry even at Q-band frequencies. With this information, we revisit our previous Q-band study of the cofactor arrangement of P 865 •+ Q A •− , the stabilized charge-separated state in purple bacterial reaction centers (RCs). Analysis of calculated two-dimensional data sets of P 865 •+ Q A •− reveals that the quantum oscillation technique is unaffected by a mirror ambiguity in disordered solids and thus can provide unambiguous solutions for all five Euler angles of the radical pair geometry. This enables us to elucidate the Q A •− to Q B electron transfer step in purple bacterial photosynthesis, the subject of controversial discussions for more than 25 years. Our results show that this electron transfer step involves a gating mechanism requiring a 60° rotation of the headgroup of Q A •− in its binding pocket.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Shaping Peptide Assemblies Using Multifaceted Cyclic Tectons

Constructing distinct biomacromolecular assemblies typically necessitates target-specific selection and engineering of building blocks alongside optimization of assembly conditions. The challenge lies in achieving diverse morphological outcomes using simple, shared modules under identical conditions, a hallmark of natural systems that remains elusive in synthetic approaches. Here, in this work, we present a molecular scaffold-based strategy to instruct the coassembly of the same set of peptides into a variety of nanostructures across multiple dimensions. We create trifaceted cyclic scaffolds to manipulate two pairs of dimeric coiled-coil peptides prior to coassembly. These scaffolds, with addressable and orthogonal modules, allow controlled exposure of their cohesive faces, directing the formation of nanotriangles and fibrillar and lamellar assemblies. By tuning interpeptide arrangements that dictate scaffold geometry, we construct nonstraight fibrils with tunable curvature, which are rarely observed before. Notably, these scaffolds exhibit plasticity in adapting the sizes and orientations of cohesive faces to different assembly morphologies. The resultant nanostructures are consistent with the design and simulation results, demonstrating the reliability and predictability of this approach. Multifaceted cyclic scaffolds bridge the intellectual and physical gaps between building peptides and assemblies, holding promise for endowing various existing assembly systems with high tunability and versatility.

assembly morphology↗

DOE OSTI2026

Helicon edge heating in Proto-MPEX: Azimuthally resolved RF modeling

The Material Plasma Exposure eXperiment (MPEX) is a linear device under construction at ORNL. MPEX employs a variety of heating systems, including a helicon antenna, which is the subject of this work. Lacking a resonant absorption mechanism, as tokamaks have, modeling the RF power absorption in such antennas requires detailed consideration of cold collisional physics. Previous modeling of the heating in this antenna was done exclusively in 2D, assuming axisymmetry and a single azimuthal mode number m = 1⁠. In this study, we introduce a fully 3D model. By including the full 3D physics, with its self-consistent geometry-imposed azimuthal spectrum, we are able to reproduce the experimentally observed transition from edge heating to core heating.

Tierens, Wouter [Oak Ridge National Laboratory (OR↗