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DOE OSTI2026

Theoretical Insights into Reaction-Induced Transformation and Tuning of Catalytic Behavior in Heterogenous Catalysis

Reaction-induced transformations in heterogenous catalysis represent diverse phenomena that challenge traditional views of static catalyst surfaces. From surface adsorbate dynamics, atomic rearrangements, to composition and phase transitions, these processes reveal the profound differences between idealized model systems under ultrahigh vacuum and the complex, evolving interfaces that govern real catalytic behaviors under reaction conditions. Here, this perspective reviews recent theoretical efforts to provide atomic-level mechanistic insights into significant reaction-induced transformations and their impact on catalytic activity and selectivity. It underscores the need for an integrated framework that combines predictive simulations with operando characterization to uncover active sites and mechanisms under realistic operating conditions. Achieving this requires accelerating existing simulations to fully capture diverse reaction-induced surface dynamics, enabling scalable and accurate modeling of catalysts as condition-dependent, dynamically evolving systems. Such approaches are critical to bridge the gap between theory and practice, offering a pathway to more impactful and predictive catalyst design.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Solidification and grain formation in alloys: a 2D application of the grand-potential-based phase-field approach

Solidification is a significant step in the forming of crystalline structures during various manufacturing and material processing techniques. Solidification characteristics and the microstructures formed during the process dictate the properties and performance of the materials. Hence, understanding how the process conditions relate to various microstructure formations is paramount. In this work, a grand-potential-based multi-phase, multi-component, multi-order-parameter phase-field model is used to demonstrate the solidification of alloys in 2D. This model has several key advantages over other multi-phase models such as it decouples the bulk energy from the interfacial energy, removes the constraints for the phase concentration variable, and prevents spurious third-phase formation at the two phase interfaces. Here, the model is implemented in a finite-element-based phase-field modeling code. The role of various modeling parameters in governing the solidification rate and the shape of the solidified structure is evaluated. It is demonstrated that the process conditions such as temperature gradient, thermal diffusion, cooling rate, etc, influence the solidification characteristics by altering the level of undercooling. Furthermore, the capability of the model to capture directional solidification and polycrystalline structure formation exhibiting various grain shapes is illustrated. In both these cases, the process conditions have been related to the growth rate and associated shape of the dendritic structure. As a result, this work serves as a stepping stone towards resolving the larger problem of understanding the process–structure–property–performance correlation in solidified materials.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Neutron-Friendly Li-Ion Battery Coin Cell for In Situ 3D Visualization of Li Plating

Advanced battery characterization using in situ/operando neutron imaging is critical for uncovering degradation modes such as lithium (Li) plating in Li-ion batteries (LIBs). However, conventional LIBs hinder operando neutron radiography (NR) and in situ neutron micro-computed tomography (N-μCT) for visualizing Li plating near the graphite-separator interface due to strong attenuation from hydrogen-rich components like PP–PE–PP separators, electrolyte, and Fe-based spacers. In this work, we designed and tested a neutron-friendly battery (NFB) optimized for in situ Li detection during extreme fast charging (XFC). Guided by neutron attenuation cross-sections and material transmission, the NFB enables clear visualization at the graphite–separator interface, which is typically opaque in standard LIBs. Electrochemical tests show the NFB exhibits voltage/current responses like standard cells for up to 50 XFC cycles. However, its lower reversibility and capacity are likely due to Cu-coated Al spacer degradation from delamination or corrosion. We propose titanium spacers as a more stable alternative, albeit requiring custom machining. Using this optimized cell, we achieved simultaneous neutron tomography of multiple cells, capturing in situ 3D images of dead Li accumulation, particularly near graphite edges. These heterogeneous deposits and disconnected Li clusters suggest localized current density hotspots during XFC.

25 ENERGY STORAGE↗

DOE OSTI2019

Conformational coupling by trans-phosphorylation in calcium calmodulin dependent kinase II

The calcium calmodulin-dependent protein kinase II (CaMKII) is a dodecameric holoenzyme important for encoding memory. Its activation, triggered by binding of calcium-calmodulin, persists autonomously after calmodulin dissociation. One (receiver) kinase captures and subsequently phosphorylates the regulatory domain peptide of a donor kinase forming a chained dimer as the first stage of autonomous activation. Protein dynamics simulations examined the conformational changes triggered by dimer formation and phosphorylation, aimed to provide a molecular rationale for human mutations that result in learning disabilities. Ensembles generated from X-ray crystal structures were characterized by network centrality and community analysis. Mutual information related collective motions to local fragment dynamics encoded with a structural alphabet. Implicit solvent tCONCOORD conformational ensembles revealed the dynamic architecture of inactive kinase domains was co-opted in the activated dimer but the network hub shifted from the nucleotide binding cleft to the captured peptide. Explicit solvent molecular dynamics (MD) showed nucleotide and substrate binding determinants formed coupled nodes in long-range signal relays between regulatory peptides in the dimer. Strain in the extended captured peptide was balanced by reduced flexibility of the receiver kinase C-lobe core. The relays were organized around a hydrophobic patch between the captured peptide and a key binding helix. The human mutations aligned along the relays. Thus, these mutations could disrupt the allosteric network alternatively, or in addition, to altered binding affinities. Non-binding protein sectors distant from the binding sites mediated the allosteric signalling; providing possible targets for inhibitor design. Phosphorylation of the peptide modulated the dielectric of its binding pocket to strengthen the patch, non-binding sectors, domain interface and temporal correlations between parallel relays. These results provide the molecular details underlying the reported positive kinase cooperativity to enrich the discussion on how autonomous activation by phosphorylation leads to long-term behavioural effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2006

Simulated convective systems using a cloud resolving model: Impact of large-scale temperature and moisture forcing using observations and GEOS-3 reanalysis

The GCE (Goddard Cumulus Ensemble) model, which has been developed and improved at NASA Goddard Space Flight Center over the past two decades, is considered as one of the finer and state-of-the-art CRMs (Cloud Resolving Models) in the research community. As the chosen CRM for a NASA Interdisciplinary Science (IDS) Project, GCE has recently been successfully upgraded into an MPI (Message Passing Interface) version with which great improvement has been achieved in computational efficiency, scalability, and portability. By basically using the large-scale temperature and moisture advective forcing, as well as the temperature, water vapor and wind fields obtained from TRMM (Tropical Rainfall Measuring Mission) field experiments such as SCSMEX (South China Sea Monsoon Experiment) and KWAJEX (Kwajalein Experiment), our recent 2-D and 3-D GCE simulations were able to capture detailed convective systems typical of the targeted (simulated) regions. The GEOS-3 [Goddard EOS (Earth Observing System) Version-3] reanalysis data have also been proposed and successfully implemented for usage in the proposed/performed GCE long-term simulations (i.e., aiming at producing massive simulated cloud data -- Cloud Library) in compensating the scarcity of real field experimental data in both time and space (location). Preliminary 2-D or 3-D pilot results using GEOS-3 data have generally showed good qualitative agreement (yet some quantitative difference) with the respective numerical results using the SCSMEX observations. The first objective of this paper is to ensure the GEOS-3 data quality by comparing the model results obtained from several pairs of simulations using the real observations and GEOS-3 reanalysis data. The different large-scale advective forcing obtained from these two kinds of resources (i.e., sounding observations and GEOS-3 reanalysis) has been considered as a major critical factor in producing various model results. The second objective of this paper is therefore to investigate and present such an impact of large-scale forcing on various modeled quantities (such as hydrometeors, rainfall, and etc.). A third objective is to validate the overall GCE 3-D model performance by comparing the numerical results with sounding observations, as well as available satellite retrievals.

Shie, C.-L.↗

NASA NTRSDate not supplied

Sensitivity of Simulated Radiative Emission from Nitrogen Flows to Chemical Parameters

Numerical models of hypersonic flows rely on chemistry data inferred from experiments and quantum calculations. Experiments from NASA's Electric Arc Shock Tube (EAST) measure the spectral emission of strong shocks in pure nitrogen flows. These spectral profiles are only approximately captured by numerical simulations. To address these discrepancies, one wishes to calibrate some of the chemical parameters to better match experiment. Because there are hundreds of parameters in the numerical model, a sensitivity analysis was carried out on the entire chemistry database to determine which parameters are most important to analyze in the future. In order to perform this work it was necessary to generate a consistent chemical database that interfaced with both the CFD and line-by-line radiation solver. Using Monte Carlo methods, the total Sobol index was calculated for important parameters. Twenty parameters were identified as important across the nitrogen system. However, it was noted that in some spectral regions, the parametric uncertainty was unable to bound EAST measurements. Further improvements could be made by increasing the parameter uncertainties or addressing other sources of modeling error.

Kaelan B Hansson↗

NASA NTRSDate not supplied

Sensitivity of Simulated Radiative Emission from Nitrogen Flows to Chemical Parameters

Kaelan Hansson↗

NASA NTRS2017

Mars 2020 Model Based Systems Engineering Pilot

The pilot study is led by the Integration Engineering group in NASA's Launch Services Program (LSP). The Integration Engineering (IE) group is responsible for managing the interfaces between the spacecraft and launch vehicle. This pilot investigates the utility of Model-Based Systems Engineering (MBSE) with respect to managing and verifying interface requirements. The main objectives of the pilot are to model several key aspects of the Mars 2020 integrated operations and interface requirements based on the design and verification artifacts from Mars Science Laboratory (MSL) and to demonstrate how MBSE could be used by LSP to gain further insight on the interface between the spacecraft and launch vehicle as well as to enhance how LSP manages the launch service. The method used to accomplish this pilot started through familiarization of SysML, MagicDraw, and the Mars 2020 and MSL systems through books, tutorials, and NASA documentation. MSL was chosen as the focus of the model since its processes and verifications translate easily to the Mars 2020 mission. The study was further focused by modeling specialized systems and processes within MSL in order to demonstrate the utility of MBSE for the rest of the mission. The systems chosen were the In-Flight Disconnect (IFD) system and the Mass Properties process. The IFD was chosen as a system of focus since it is an interface between the spacecraft and launch vehicle which can demonstrate the usefulness of MBSE from a system perspective. The Mass Properties process was chosen as a process of focus since the verifications for mass properties occur throughout the lifecycle and can demonstrate the usefulness of MBSE from a multi-discipline perspective. Several iterations of both perspectives have been modeled and evaluated. While the pilot study will continue for another 2 weeks, pros and cons of using MBSE for LSP IE have been identified. A pro of using MBSE includes an integrated view of the disciplines, requirements, and verifications leading up to launch. The model allows IE to understand the relationships between disciplines throughout test activities and verifications. Additionally, the relationships between disciplines and integration tasks are generally consistent. The model allows for the generic relationships and tasks to be captured and used throughout multiple mission models should LSP further pursue MBSE. A con of MBSE is the amount of time it takes upfront to understand MBSE and create a useful model. The upfront time it takes to create a useful model is heavily discussed in MBSE literature and is a consistent con throughout the known applications of MBSE. The need to understand SysML and the software chosen also poses the possibility of a "bottleneck" or one person being the sole MBSE user for the working group. The utility of MBSE will continue to be evaluated through the remainder of the study. In conclusion, the original objectives of the pilot study were to use artifacts from MSL to model key aspects of Mars 2020 and demonstrate how MBSE could be used by LSP to gain insight into the spacecraft and launch vehicle interfaces. Progress has been made in modeling and identifying the utility of MBSE to LSP IE and will continue to be made until the pilot study's conclusion in mid-August. The results of this study will produce initial models, modeling instructions and examples, and a summary of MBSE's utility for future use by LSP.

Dukes, Alexandra Marie↗

DOE OSTI2023

A Joint Modeling/Experimental Approach to Characterize Ionization and Fragmentation of SOA Molecules with CIMS

The Molecular Dynamics technique Collective variable hyperdynamics (CVHD) interfaced with density functional tight-binding at the GFN1-xTB and GFN2-xTB levels of electronic structure theory has been applied to the H + GAG positively charged peptide system to explore the fragmentation of this simple tripeptide under relatively low temperature/energy conditions. Unlike conventional chemical dynamics simulations which can only be performed up to hundreds of picoseconds when coupled with semi-empirical Hamiltonians, CVHD is able to capture the long-time dynamics of multiple proton hopping, the formation of reversible ring structures, and ester rearrangement of the H + GAG system prior to fragmentation. The CVHD method applied to H + GAG is also able to uncover alternative fragmentation pathways not considered previously such as glycine fragmentation on the N-terminal side of the charged peptide and new cyclic cationic species. These findings in the H + GAG case have implications for other peptide systems.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2019

Augmented Reality for Managing Nuclear Infrastructure and Operations - 19605

Emerging augmented reality tools offer great promise for helping manage nuclear infrastructure throughout its life cycle. These tools have the ability to provide operators with actionable holographic information as they work. Perhaps more excitingly these tools also feature sensors that provide the ability to document work at very high spatial resolution. These sensors include onboard cameras as well as active infrared sensors that can capture 3D geometry information on-the-fly. Coupling the visualization and sensing tools provided by augmented reality headsets with computational intelligence opens up many exciting new possibilities for managing nuclear infrastructure throughout its life cycle. In this presentation we show a number of examples of how augmented reality tools can be incorporated into the management of nuclear infrastructure. We show examples of using augmented reality as a human-machine interface for robotic control, and we show examples of augmented reality being interfaced with external sensors. Finally, we show how these sensing and visualization capabilities of augmented reality can be interfaced with intelligent algorithms to help operators perform their work in nuclear facilities. The goal of the work is to spark discussions on how emerging augmented reality tools can help enable the next generation of efficient, high-performance nuclear infrastructure. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

Coupling of Nondegenerate Topological Modes in Nitrogen Core-Doped Graphene Nanoribbons

Nitrogen core-doping of graphene nanoribbons (GNRs) allows trigonal planar carbon atoms along the backbone of GNRs to be substituted by higher-valency nitrogen atoms. The excess valence electrons are injected into the π-orbital system of the GNR, thereby changing not only its electronic occupation but also its topological properties. We have observed this topological change by synthesizing dilute nitrogen core-doped armchair GNRs with a width of five atoms (N 2 -5-AGNRs). The incorporation of pairs of trigonal planar nitrogen atoms results in the emergence of topological boundary states at the interface between doped and undoped segments of the GNR. These topological boundary states are offset in energy by approximately ΔE = 300 meV relative to the topological end states at the termini of finite 5-AGNRs. Scanning tunneling microscopy (STM) and spectroscopy (STS) reveal that for finite GNRs the two types of topological states can interact through a linear combination of orbitals, resulting in a pair of asymmetric hybridized states. This behavior is captured by an effective Hamiltonian of nondegenerate diatomic molecules, where the analogous interatomic hybridization interaction strength is tuned by the distance between GNR topological modes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Detailed simulations of the first deuterium-tritium-filled double shell implosions on the National Ignition Facility

The first indirectly driven, liquid DT-filled double shell inertial confinement fusion (ICF) implosions have recently been successfully performed on the National Ignition Facility (NIF). Double shells are a class of alternative designs that use a low-Z outer shell to compress a foam cushion that accelerates a high-Z inner shell to efficiently compress a liquid DT core. Double shells are challenging to fabricate, field, and model. Important engineering features enabling double shell fabrication include a fill-tube penetrating all shells and a carefully designed and very narrow (few μm) step-joint in the ablator. Due to the higher density materials involved, high Atwood number instabilities are also important at many material interfaces. In this paper, numerical simulations of double shell implosions using the Los Alamos National Laboratory multi-physics radiation-hydrodynamics code xRAGE will be discussed. An extensive effort has been under way for several years to develop the code capabilities for ICF simulations in a common modeling framework to allow ease of simulation setup and standardization of the computational methodology. This paper will present a wide range of simulation results capturing, quantifying, and comparing the impact of all these degradation mechanisms on implosion performance. Brief comparisons with recent experimental results and suggestions for future improvements will also be discussed. Our results suggest that capsule surface roughness and the step-joint gap have the largest impact on implosion performance. Initial experimental data may suggest that the sensitivity to the step-joint gap could provide the dominant explanation for DT-filled double shell experiments that have been fielded on NIF thus far.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2013

Workflow-Based Software Development Environment

The Software Developer's Assistant (SDA) helps software teams more efficiently and accurately conduct or execute software processes associated with NASA mission-critical software. SDA is a process enactment platform that guides software teams through project-specific standards, processes, and procedures. Software projects are decomposed into all of their required process steps or tasks, and each task is assigned to project personnel. SDA orchestrates the performance of work required to complete all process tasks in the correct sequence. The software then notifies team members when they may begin work on their assigned tasks and provides the tools, instructions, reference materials, and supportive artifacts that allow users to compliantly perform the work. A combination of technology components captures and enacts any software process use to support the software lifecycle. It creates an adaptive workflow environment that can be modified as needed. SDA achieves software process automation through a Business Process Management (BPM) approach to managing the software lifecycle for mission-critical projects. It contains five main parts: TieFlow (workflow engine), Business Rules (rules to alter process flow), Common Repository (storage for project artifacts, versions, history, schedules, etc.), SOA (interface to allow internal, GFE, or COTS tools integration), and the Web Portal Interface (collaborative web environment

Izygon, Michel E.↗

DOE OSTI2023

Polyimide dynamically compressed to decomposition pressures: Two-wave structures captured by velocimetry and modeling

We performed a series of six plate impact experiments on polyimide and modeled them using new reactant and products equations of state combined with an Arrhenius rate model. The first experiment was diagnosed with embedded electromagnetic velocity gauges through which we directly observed attenuation of the lead shock to an approximately constant state over a propagation distance of roughly 4 mm. Simulated gauge profiles were in excellent qualitative agreement with experiment and suggested a sluggish chemical reaction that did not proceed to completion. The remaining five experiments were conducted in a transmission geometry and diagnosed velocimetrically at the sample/window interface. All five of these yielded profiles with a sharp shock followed by a more gradual approach to maximum interface velocity that was “rounded” to varying degree. These profiles proved difficult to interpret unambiguously due to the convolution of the reactive wave upon first shock with reflection of the lead wave and reshock or release by the window. Comparison with thermochemical calculations strongly suggests that the point of maximum interface velocity corresponds to the equilibrium reshock or release locus. We discuss the implications of this point for the practice of impedance matching based on the reflected Hugoniot of reactive materials such as polymers. The reactant and thermochemical products equations of state are developmental SESAME tables 97710 and 97720, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Towards a predictive, physics-based friction model for the dynamics of jointed structures

Bolted connections are ubiquitous in mechanical designs and pose a significant challenge to understanding and predicting the vibration response of assembled structures. The present paper develops a physics-based rough contact model of the frictional interactions within a joint. This model sums over the probable interactions of asperities – defined as locally maximum surface features – to determine the contact forces. Here, the tangential contact forces vary smoothly between sticking and slipping and allow the model to better capture the qualitative trends of experimental amplitude dependent frequency and damping than previous studies. Furthermore, the novel model is generalized to allow for arbitrarily varying normal pressure including potential separation to better represent the interfacial dynamics. This includes developing a new, computationally tractable approximation to the analytical Mindlin partial slip solution for tangential loading of contacting spheres. Further, the results highlight the importance of accurately characterizing the as-built topology of the interface, the plastic behavior of the contacting asperities, the relevant length scale of asperities, and the eccentricity of asperities. A predictive friction coefficient based on plasticity provides a poor match to experiments, so fitting the friction coefficient is also considered. Numerical results are compared to experiments on the Brake-Reuß Beam to assess the predictive potential of the models. While blind predictions over-predict the slip limit, the current model presents a significant improvement in physics-based modeling and highlights areas for ongoing research.

42 ENGINEERING↗

DOE OSTI2020

Modeling a ring magnet in ALEGRA

We show here that Sandia's ALEGRA software can be used to model a permanent magnet in 2D and 3D, with accuracy matching that of the open-source commercial software FEMM. This is done by conducting simulations and experimental measurements for a commercial-grade N42 neodymium alloy ring magnet with a measured magnetic field strength of approximately 0.4 T in its immediate vicinity. Transient simulations using ALEGRA and static simulations using FEMM are conducted. Comparisons are made between simulations and measurements, and amongst the simulations, for sample locations in the steady-state magnetic field. The comparisons show that all models capture the data to within 7%. The FEMM and ALEGRA results agree to within approximately 2%. The most accurate solutions in ALEGRA are obtained using quadrilateral or hexahedral elements. In the case where iron shielding disks are included in the magnetized space, ALEGRA simulations are considerably more expensive because of the increased magnetic diffusion time, but FEMM and ALEGRA results are still in agreement. The magnetic field data are portable to other software interfaces using the Exodus file format.

36 MATERIALS SCIENCE↗

DOE OSTI2022

A Generalized Transformer-Based Pulse Detection Algorithm

Pulse-like signals are ubiquitous in the field of single molecule analysis, e.g., electrical or optical pulses caused by analyte translocations in nanopores. The primary challenge in processing pulse-like signals is to capture the pulses in noisy backgrounds, but current methods are subjectively based on a user-defined threshold for pulse recognition. Here, we propose a generalized machine-learning based method, named pulse detection transformer (PETR), for pulse detection. PETR determines the start and end time points of individual pulses, thereby singling out pulse segments in a time-sequential trace. It is objective without needing to specify any threshold. It provides a generalized interface for downstream algorithms for specific application scenarios. PETR is validated using both simulated and experimental nanopore translocation data. It returns a competitive performance in detecting pulses through assessing them with several standard metrics. Finally, the generalization nature of the PETR output is demonstrated using two representative algorithms for feature extraction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Structure and identification of the native PLP synthase complex from Methanosarcina acetivorans lysate

Many protein-protein interactions behave differently in biochemically purified forms as compared to their in vivo states. As such, determining native protein structures may elucidate structural states previously unknown for even well-characterized proteins. Here, we apply the bottom-up structural proteomics method, cryoID , toward a model methanogenic archaeon. While they are keystone organisms in the global carbon cycle and active members of the human microbiome, there is a general lack of characterization of methanogen enzyme structure and function. Through the cryoID approach, we successfully reconstructed and identified the native Methanosarcina acetivorans pyridoxal 5′-phosphate (PLP) synthase (PdxS) complex directly from cryogenic electron microscopy (cryo-EM) images of fractionated cellular lysate. We found that the native PdxS complex exists as a homo-dodecamer of PdxS subunits, and the previously proposed supracomplex containing both the synthase (PdxS) and glutaminase (PdxT) was not observed in cellular lysate. Our structure shows that the native PdxS monomer fashions a single 8α/8β TIM-barrel domain, surrounded by seven additional helices to mediate solvent and interface contacts. A density is present at the active site in the cryo-EM map and is interpreted as ribose 5-phosphate. In addition to being the first reconstruction of the PdxS enzyme from a heterogeneous cellular sample, our results reveal a departure from previously published archaeal PdxS crystal structures, lacking the 37-amino-acid insertion present in these prior cases. This study demonstrates the potential of applying the cryoID workflow to capture native structural states at atomic resolution for archaeal systems, for which traditional biochemical sample preparation is nontrivial.

Methanosarcina acetivorans↗