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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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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Structural and compositional complexities of hierarchical self-assembly: A hypergraph approach

Programmable self-assembly enables the construction of complex molecular, supramolecular, and crystalline architectures from well-designed building blocks. In this work, we introduce a hypergraph-based formalism, Blocks & Bonds (B&B), which generalizes classical chemical graph theory by incorporating directed and multicolored interactions, internal symmetries, and hierarchical organization. Within this framework, we develop the Structure Code (SC), a compact and versatile language for describing self-assembled architectures. We define a Kolmogorov-style structural complexity as the total information content of SC, obtained through its tokenization and Shannon information assignment. Complementing this encoding-based measure, we introduce a much simpler quantity, the compositional complexity, which depends only on the number and cumulative usage of block and bond types in the construction set. A central result of this work is a strong empirical correlation between the token-based structural complexity and the compositional complexity across all examined systems. Owing to this agreement, the compositional complexity emerges as the most practical and broadly applicable measure: it is easy to compute, requires no explicit encoding, and yet closely tracks the actual information content of structurally diverse architectures. Applications to molecular systems (ethylene glycol and glucose), DNA-origami lattices, and crystalline assemblies show that B&B hypergraphs provide a unified, scalable, and information-efficient representation of structural organization, naturally capturing symmetry, modularity, and stereochemistry. This framework establishes a quantitative foundation for complexity-aware classification and inverse design of programmable matter.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Maximizing efficiency of dataset compression for machine learning potentials with information theory

Machine learning interatomic potentials (MLIPs) balance high accuracy and lower costs compared to density functional theory calculations, but their performance often depends on the size and diversity of training datasets. Large datasets improve model accuracy and generalization but are computationally expensive to produce and train on, while smaller datasets risk discarding rare but important atomic environments and compromising MLIP accuracy/reliability. Here, we develop an information-theoretical framework to quantify the efficiency of dataset compression methods and propose an algorithm that maximizes this efficiency. By framing atomistic dataset compression as an instance of the minimum set cover (MSC) problem over atom-centered environments, our method identifies the smallest subset of structures that contains as much information as possible from the original dataset while pruning redundant information. The approach is extensively demonstrated on the GAP-20 and TM23 datasets and validated on 64 varied datasets from the ColabFit repository. Across all cases, MSC consistently retains outliers, preserves dataset diversity, and reproduces the long-tail distributions of forces even at high compression rates, outperforming other subsampling methods. Furthermore, MLIPs trained on MSC-compressed datasets exhibit reduced error for out-of-distribution data even in low-data regimes. We explain these results using an outlier analysis and show that such quantitative conclusions could not be achieved with conventional dimensionality reduction methods. The algorithm is implemented in the open-source QUESTS package and can be used for several tasks in atomistic modeling, from data subsampling, outlier detection, and training improved MLIPs at a lower cost.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Axial Gas Communication Modeling in the BISON Fuel Performance Code

Presentation requested by our collaborators on the technology commercialization fund project. This presentation provides an overview of the axial gas communication capabilities in the BISON fuel performance code. A discussion on models that impact gas communication, the theory behind the implementation, verification, and validation cases are presented.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Ultra-Wideband Communications: Interference Challenges and Solutions

The idea of ultra-wideband (UWB) communications for short ranges (up to a few tens of meters) has been around for nearly three decades. However, despite significant efforts by the industry, UWB deployment has not yet reached its predicted potential. This article, thus, seeks to rectify this situation by providing a practical examination of UWB interference conditions. Through a spectrum survey of today's wireless environments, we explore the interference that UWB devices may face from a perspective of outage probability in both high- and low-rate configurations. We find that by suppressing interference, the outage probability can be reduced by one or more orders of magnitude. In the non-line-of-sight channels, in particular, we find that both interference suppression and bandwidth expansion are required to support the minimum data rates suggested in the IEEE802.15.4 series of standards. Here, we connect these findings to a recently proposed UWB signaling method based on filter banks and show this method fulfills the above requirements for implementing effective UWB systems.

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

White paper on light sterile neutrino searches and related phenomenology

This white paper provides a comprehensive review of our present understanding of experimental neutrino anomalies that remain unresolved, charting the progress achieved over the last decade at the experimental and phenomenological level, and sets the stage for future programmatic prospects in addressing those anomalies. It is purposed to serve as a guiding and motivational "encyclopedic" reference, with emphasis on needs and options for future exploration that may lead to the ultimate resolution of the anomalies. We see the main experimental, analysis, and theory-driven thrusts that will be essential to achieving this goal being: 1) Cover all anomaly sectors -- given the unresolved nature of all four canonical anomalies, it is imperative to support all pillars of a diverse experimental portfolio, source, reactor, decay-at-rest, decay-in-flight, and other methods/sources, to provide complementary probes of and increased precision for new physics explanations; 2) Pursue diverse signatures -- it is imperative that experiments make design and analysis choices that maximize sensitivity to as broad an array of these potential new physics signatures as possible; 3) Deepen theoretical engagement -- priority in the theory community should be placed on development of standard and beyond standard models relevant to all four short-baseline anomalies and the development of tools for efficient tests of these models with existing and future experimental datasets; 4) Openly share data -- Fluid communication between the experimental and theory communities will be required, which implies that both experimental data releases and theoretical calculations should be publicly available; and 5) Apply robust analysis techniques -- Appropriate statistical treatment is crucial to assess the compatibility of data sets within the context of any given model.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Enhancing risk and crisis communication with computational methods: A systematic literature review

Abstract Recent developments in risk and crisis communication (RCC) research combine social science theory and data science tools to construct effective risk messages efficiently. However, current systematic literature reviews (SLRs) on RCC primarily focus on computationally assessing message efficacy as opposed to message efficiency. We conduct an SLR to highlight any current computational methods that improve message construction efficacy and efficiency. We found that most RCC research focuses on using theoretical frameworks and computational methods to analyze or classify message elements that improve efficacy. For improving message efficiency, computational and manual methods are only used in message classification. Specifying the computational methods used in message construction is sparse. We recommend that future RCC research apply computational methods toward improving efficacy and efficiency in message construction. By improving message construction efficacy and efficiency, RCC messaging would quickly warn and better inform affected communities impacted by current hazards. Such messaging has the potential to save as many lives as possible.

Mathematical Methods In Social Sciences↗
DOE OSTI2025

Effect of heteroatom incorporation on electronic communication in metal chalcogenide nanoclusters

Metal chalcogenide nanoclusters (NC), specifically of type TM 6 E 8 (L) 6 (TM = transition metal, E = chalcogen, L = ligand) have garnered attention in recent years as promising catalysts and biosensors due to their remarkable electronic and magnetic properties, as well as their ability to undergo supramolecular assembly into 2D materials. Furthermore, the undercoordinated metal chalcogenide NCs have shown distinct surface reactivity, which is strongly dependent on the composition of the TM core. The differences in the reactivity of the undercoordinated species have been attributed to differences in ligand binding energies. Although ligand binding energies in homometallic NCs have been extensively studied, little is known about the effect of heteroatoms in the core on the strength of ligand binding in metal chalcogenide NCs. In this work, we provide new insights into this topic by examining the relative stability of [Co 6−x Fe x S 8 (PEt 3 ) 6 ] + (x = 0–6) NCs towards fragmentation using collision energy-resolved collision-induced dissociation (CID) experiments. We observe that the ligand binding energy gradually decreases until four Fe atoms are incorporated into the cluster core and then gradually increases until all the Co atoms are replaced with Fe. This experimental trend was compared with the results of density functional theory (DFT) calculations, which indicate drastic differences in the electronic communication between Co and Fe atoms in the TM core. By understanding the effect of heteroatom incorporation on ligand binding energy to the NC core, our work provides important insights into the effect of atom-by-atom substitution on the functional properties of tunable nanostructures.

Havenridge, Shana [Argonne National Laboratory (AN↗
DOE OSTI2025

Privacy-Preserving Average Consensus With Beaver Triple and Communication Obfuscation

A privacy-preserving average consensus algorithm is proposed that synergizes the Beaver triple in secret sharing theory and noise obfuscation. The algorithm safeguards the initial values of agents against passive adversaries in a multiagent system. It is proved that the proposed algorithm can concurrently ensure average consensus and privacy, while also reducing the online computation and communication overhead compared to encryption-based ones. In addition, it imposes a less stringent condition for privacy preservation compared to certain noise-obfuscation techniques.

Beaver triple↗
DOE OSTI2025

Game Theory in Cybersecurity: A Review of Applications, Models, and Challenges

There are no aspects of society left unchanged by the Internet. From commerce to communication, from entertainment to engineering, every industry and sphere of influence exists in a new state thanks to the advent of the information age. This convenience, rarely controverted, comes with capricious actors, who wish to gain access to these systems for myriad reasons, be it financial, political, or mere intellectual gain. This paper presents information that can help readers to better understand the fundamentals of cybersecurity from a game theory perspective, such as coalitional games, Colonel Blotto systems, or how to find Nash Equilibrium. This paper also reviews how game theory can enhance understanding of cybersecurity through cooperative and non-cooperative methods, such as information sharing, defense modeling, and attacker analysis. The authors use the analysis to serve as a bridge for those in either field who need a way to best comprehend the methodologies of their contrasting fields.

Egan, Matthew↗
DOE OSTI2025

Implementing Fuel Cladding Bonding and Assessing its Impact on Axial Gas Communication

Fuel rods irradiated in light-water reactors to burnup values above 45 MWd/kgU are subject to the formation of a chemical and mechanical bond between the fuel and cladding upon gap closure. The formation of the bond subsequently inhibits the ability of fission gases released from the fuel to flow freely to the plenum of the rod. The flowing of gases within fuel rods is referred to as axial gas communication. During transients, such as loss of coolant accidents, the bond may influence cladding deformation prior to breaking. Upon bond breakage, gases are able to more freely communicate to the lower pressure regions of the rod. The impact of bonding on gas communication and the ballooning behavior of the cladding during a loss of coolant accident is of interest to the nuclear industry in support of burnup extension for the existing light-water reactor fleet. In this report, a model to capture the effects of fuel cladding bonding in the BISON fuel performance code is presented. The theory of the model along with implementation testing is provided. A summary of a previously developed axial gas communication is given to set the stage for how the two models may be coupled together. A full-length pressurized-water reactor fuel rod demonstration is highlighted to evaluate the impact of including bonding on axial gas communication calculations using a preliminary coupling methodology. An overview of the next steps regarding the modeling of bonding, axial gas communication, and a more tightly coupled framework is also provided.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Maximum Entropy Principle in Deep Thermalization and in Hilbert-Space Ergodicity

We report universal statistical properties displayed by ensembles of pure states that naturally emerge in quantum many-body systems. Specifically, two classes of state ensembles are considered: those formed by (i) the temporal trajectory of a quantum state under unitary evolution or (ii) the quantum states of small subsystems obtained by partial, local projective measurements performed on their complements. These cases, respectively, exemplify the phenomena of “Hilbert-space ergodicity” and “deep thermalization.” In both cases, the resultant ensembles are defined by a simple principle: The distributions of pure states have maximum entropy, subject to constraints such as energy conservation, and effective constraints imposed by thermalization. We present and numerically verify quantifiable signatures of this principle by deriving explicit formulas for all statistical moments of the ensembles, proving the necessary and sufficient conditions for such universality under widely accepted assumptions, and describing their measurable consequences in experiments. We further discuss information-theoretic implications of the universality: Our ensembles have maximal information content while being maximally difficult to interrogate, establishing that generic quantum state ensembles that occur in nature hide (scramble) information as strongly as possible. Our results generalize the notions of Hilbert-space ergodicity to time-independent Hamiltonian dynamics and deep thermalization from infinite to finite effective temperature. Our work presents new perspectives to characterize and understand universal behaviors of quantum dynamics using statistical and information-theoretic tools.

Eigenstate thermalization↗
DOE OSTI2024

Small tensor product distributed active space (STP-DAS) framework for relativistic and non-relativistic multiconfiguration calculations: Scaling from 10 9 on a laptop to 10 12 determinants on a supercomputer

Despite the power and flexibility of configuration interaction (CI) based methods in computational chemistry, their broader application is limited by an exponential increase in both computational and storage requirements, particularly due to the substantial memory needed for excitation lists that are crucial for scalable parallel computing. Here, the objective of this work is to develop a new CI framework, namely, the small tensor product distributed active space (STP-DAS) framework, aimed at drastically reducing memory demands for extensive CI calculations on individual workstations or laptops, while simultaneously enhancing scalability for extensive parallel computing. Moreover, the STP-DAS framework can support various CI-based techniques, such as complete active space (CAS), restricted active space, generalized active space, multireference CI, and multireference perturbation theory, applicable to both relativistic (two- and four-component) and non-relativistic theories, thus extending the utility of CI methods in computational research. We conducted benchmark studies on a supercomputer to evaluate the storage needs, parallel scalability, and communication downtime using a realistic exact-two-component CASCI (X2C-CASCI) approach, covering a range of determinants from 10 9 to 10 12 . Additionally, we performed large X2C-CASCI calculations on a single laptop and examined how the STP-DAS partitioning affects performance.

Complete-active space self-consistent field↗
DOE OSTI2025

Detection of local-scale changes in greenhouse gas emissions in urban environments using micrometeorological methods and comparison to a high-resolution inventory

We used the Monin–Obukhov similarity theory (MOST) flux-variance relationship to estimate greenhouse gas (GHG) fluxes from high-precision mole fraction measurements at 3 instrumented urban communication towers over several years, demonstrating the ability of this method to detect and quantify changes in emissions. Depending on data availability, we used carbon dioxide (CO 2 ) and carbon monoxide (CO) measurements and/or tracer ratios to estimate fluxes at 1 urban site (Site 3) and 1 suburban site (Site 7) in Indianapolis, IN, USA, and 1 urban site (COM) in Los Angeles, CA, USA. We also compared the estimated fluxes of CO 2 from fossil fuel sources (CO 2 ff) at Sites 3 and 7 and the total CO 2 fluxes at Site 3 to 20 m, hourly resolution subdomains of the high-resolution CO 2 emissions inventory, Hestia, for the year 2020, introducing a new way to evaluate emissions inventories at small spatial and temporal scales. Using the flux-variance relationship, we detected and quantified abrupt decreases in CO and CO 2 fluxes at Site 3 and COM in April 2020, coinciding with the stay-at-home order due to COVID-19 pandemic, as well as abrupt decreases in CO and CO 2 fluxes at Site 3 in July 2018 coinciding with a highway closure next to the site. The Hestia emissions inventory detected a decrease in emissions in April 2020 at Sites 3 and 7, but this decrease differed in magnitude from those detected in the atmospheric estimates. Seasonal trends in emissions are similar between Hestia and the atmospheric estimates at Site 7. We use differences in seasonal and spatial trends between the flux estimation methods to identify potential sources of uncertainty in both the atmospheric and inventory methods. The results from this study show that the flux-variance estimation method is a useful tool to monitor local-scale emissions and evaluate high-resolution emissions inventories.

Carbon dioxide↗
DOE OSTI2026

Dynamic permeability in metastable droplet interfacial bilayers

Membrane pores are implicated in several critical functions, including cell fusion and the transport of signaling molecules for intercellular communication. However, these structural features are often difficult to probe directly. Droplet interfacial bilayers offer a synthetic platform to study such membrane properties. We develop a theory that links size-selective transport across a metastable membrane with its transient structural properties. The central quantity of our theory is a dynamic permeability that depends on the mechanism of pore growth, which controls the transient distribution of pore sizes in the membrane. We present a mechanical perspective to derive pore growth dynamics and the resulting size distribution for growth via Ostwald ripening and discuss how these dynamics compare to other growth mechanisms such as coalescence and growth through surfactant desorption. We find scaling relations between the transported particle size, the pore growth rate, and the time for a given fraction of particles to cross the membrane, from which one may deduce the dominant mechanism of pore growth, as well as material properties and structural features of the membrane. Finally, we suggest experiments using droplet interfacial bilayers to validate our theoretical predictions.

Sarma, Nivedina A↗
DOE OSTI2024

QRCODE: Massively parallelized real-time time-dependent density functional theory for periodic systems

We present a new software module, QRCODE (Quantum Research for Calculating Optically Driven Excitations), for massively parallelized real-time time-dependent density functional theory (RT-TDDFT) calculations of periodic systems in the open-source Qbox software package. Our approach utilizes a custom implementation of a fast Fourier transformation scheme that significantly reduces inter-node message passing interface (MPI) communication of the major computational kernel and shows impressive scaling up to 16,344 CPU cores. In addition to improving computational performance, QRCODE contains a suite of various time propagators for accurate RT-TDDFT calculations. As benchmark applications of QRCODE, we calculate the current density and optical absorption spectra of hexagonal boron nitride (h-BN) and photo-driven reaction dynamics of the ozone-oxygen reaction. We also calculate the second and higher harmonic generation of monolayer and multi-layer boron nitride structures as examples of large material systems. Our optimized implementation of RT-TDDFT in QRCODE enables large-scale calculations of real-time electron dynamics of chemical and material systems with enhanced computational performance and impressive scaling across several thousand CPU cores.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Can Dithiolate Ligands Report Electronic Communication in Transuranium Complexes?

The actinide elements, and in particular the transuranic elements, are some of the least studied elements on the periodic table. The degree of covalent bonding between the actinide elements and ligands in is not well understood. Dithiolene/dithiolate ligands provided a revolution in understanding the bonding in transition metals through the geometric differences the ligands exhibit when interacting with electron deficient or abundant metal centers. To test if dithiolene/dithiolate ligands can be utilized to provide an analogous understanding of transuranic element bonding, density functional theory calculations have been performed on U, Np, and Pu complexes of the formula Cp 2 AnS 2 C 2 H 2 . These calculations show that the dithiolate maintains its non-innocent redox active nature when bonding with actinides. In stark contrast with the transition metals, the direction of electron donation is reversed, in the actinide series the direction of electron flow in high fold cases is from the metal center to the ligand. In conclusion, this suggests the communication is between the π* system of the ligand interacting with the f orbitals of the metal center.

Prange, Micah P. [Pacific Northwest National Labor↗
DOE OSTI2024

Communication—First-Principles Simulations of LiPF 6 Decomposition in Ethylene Carbonate-Based Electrolytes

We revisit a theoretical result by Okamoto (2013 Journal of The Electrochemical Society , 160 , A404) who calculated the energy barrier for the decomposition of lithium hexafluorophosphate (LiPF 6 ) into LiF + PF 5 when solvated in Ethylene carbonate (EC)-based electrolyte. Using different numerical techniques to discretize the Density Functional Theory (DFT) equations, and different continuum solvation models with the same dielectric constant, our results largely confirm the original calculation. However, simulations with a higher dielectric permittivity value, closer to that of EC, show a lower energy barrier. More importantly, First-Principles simulations with an explicit solvent show a substantially lower energy barrier.

25 ENERGY STORAGE↗
DOE OSTI2025

Mutual information bounded by Fisher information

We derive a general upper bound to mutual information in terms of the Fisher information. The bound may be further used to derive a lower bound for the Bayesian quadratic cost. These two provide alternatives to other inequalities in the literature (e.g., the van Trees inequality) that are useful also for cases where the latter ones give trivial bounds. We then generalize them to the quantum case, where they bound the Holevo information in terms of the quantum Fisher information. We illustrate the usefulness of our bounds with a case study in quantum phase estimation. Here, they allow us to adapt to mutual information (useful for global strategies where the prior plays an important role), the known and highly nontrivial bounds for the Fisher information in the presence of noise. The results are also useful in the context of quantum communication, both for continuous and discrete alphabets. Published by the American Physical Society 2025

97 MATHEMATICS AND COMPUTING↗