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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 55 records · Page 3

Uncertain characterization of reservoir fluids due to brittleness of equation of state regression

Equations of state (EoS) play a central role in modeling the phase equilibrium of fluid mixtures. Their parameterization involves fitting a model to experimental data, i.e., solving a nonlinear, non-convex, multivariate optimization problem. The latter requires one to select design variables, domains of definition for each variable, and weights assigned to individual measurements. We demonstrate that subjective choices of an optimization algorithm and an initial guess also impact the regression process. Consequently, EoS predictions are fundamentally uncertain even after the EoS tuning to a limited set of experimental data points. We demonstrate this observation for two hydrocarbon reservoir fluids, in which five properties of the heaviest carbon fraction are treated as design variables. While all the optimization algorithms and initial guesses match experimental data for the gas and liquid properties, the resulting EoS parameterizations lead to dramatically different predictions of the fluid’s thermophysical behavior in the unsampled pressure and temperature regions. In conclusion, we propose the probabilistic treatment of design variables to quantify the predictive uncertainty of the resulting fluid models.

15 GEOTHERMAL ENERGY↗

A comparative study of Higgs boson production from vector-boson fusion

The data taken in Run II at the Large Hadron Collider have started to probe Higgs boson production at high transverse momentum. Future data will provide a large sample of events with boosted Higgs boson topologies, allowing for a detailed understanding of electroweak Higgs boson plus two-jet production, and in particular the vector-boson fusion mode (VBF). We perform a detailed comparison of precision calculations for Higgs boson production in this channel, with particular emphasis on large Higgs boson transverse momenta, and on the jet radius dependence of the cross section. We study fixed-order predictions at next-to-leading order and next-to-next-to-leading order QCD, and compare the results to NLO plus parton shower (NLOPS) matched calculations. The impact of the NNLO corrections on the central predictions is mild, with inclusive scale uncertainties of the order of a few percent, which can increase with the imposition of kinematic cuts. We find good agreement between the fixed-order and matched calculations in non-Sudakov regions, and the various NLOPS predictions also agree well in the Sudakov regime. We analyze backgrounds to VBF Higgs boson production stemming from associated production, and from gluon-gluon fusion. At high Higgs boson transverse momenta, the Δy$_{jj}$ and/or m$_{jj}$ cuts typically used to enhance the VBF signal over background lead to a reduced efficiency. We examine this effect as a function of the jet radius and using different definitions of the tagging jets. QCD radiative corrections increase for all Higgs production modes with increasing Higgs boson p$_{T}$, but the proportionately larger increase in the gluon fusion channel results in a decrease of the gluon-gluon fusion background to electroweak Higgs plus two jet production upon requiring exclusive two-jet topologies. We study this effect in detail and contrast in particular a central jet veto with a global jet multiplicity requirement.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Rational design of heterogeneous single-site catalysts via surface organometallic chemistry

Single-site heterogeneous catalysts offer an attractive route to unite the molecular precision of homogeneous catalysis with the durability and practical advantages of solids. Surface organometallic chemistry (SOMC) provides a particularly powerful strategy for this purpose by grafting molecular precursors onto tailored surfaces and converting support functionalities into ligand environments for isolated metal centers. As a result, SOMC brings the language and logic of coordination chemistry to heterogeneous catalysis, where the support becomes an integral part of the active site coordination sphere. This Review surveys recent progress in the rational design of SOMC-derived single-site catalysts, with emphasis on synthetic routes, post synthetic transformations, and the deliberate tuning of catalytic behavior through metal-support interactions. Discussions are made on how support identity, hydroxyl topology, acidity, and redox activity shape the geometry, electronic structure, and oxidation state of supported metal sites, as well as how these factors determine activity, selectivity, and stability. We also examine a central limitation of these systems: despite their molecularly informed design, supported single sites often exist as structurally distributed ensembles rather than uniform species, particularly on amorphous supports. This site heterogeneity, along with catalyst dynamics under operating conditions, remains a major barrier to definitive structure-activity relationships. Therefore, emerging approaches that combine advanced characterization, first-principles modeling, ensemble kinetics, and machine learning to resolve active-site structure and guide catalyst development are highlighted. Together, these advances position SOMC as a versatile coordination chemistry framework for the predictive design of heterogeneous catalysts with well-defined molecularly tailored active sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Filtering, averaging, and scale dependency in homogeneous variable density turbulence

We investigate relationships between statistics obtained from filtering and from ensemble or Reynolds-averaging turbulence flow fields as a function of length scale. Generalized central moments in the filtering approach are expressed as inner products of generalized fluctuating quantities, q ' ( ξ , x ) = q ( ξ ) - q ¯ ( x ) , representing fluctuations of a field q ( ξ ) , at any point ξ, with respect to its filtered value at x. For positive-definite filter kernels, these expressions provide a scale-resolving framework, with statistics and realizability conditions at any length scale. In the small-scale limit, scale-resolving statistics become zero. In the large-scale limit, scale-resolving statistics and realizability conditions are the same as in the Reynolds-averaged description. Using direct numerical simulations (DNS) of homogeneous variable density turbulence, we diagnose Reynolds stresses, T i j , resolved kinetic energy, kr, turbulent mass-flux velocity, a i , and density-specific volume covariance, b, defined in the scale-resolving framework. These variables, and terms in their governing equations, vary smoothly between zero and their Reynolds-averaged definitions at the small and large scale limits, respectively. At intermediate scales, the governing equations exhibit interactions between terms that are not active in the Reynolds-averaged limit. For example, in the Reynolds-averaged limit, b follows a decaying process driven by a destruction term; at intermediate length scales, it is a balance between production, redistribution, destruction, and transport, where b grows as the density spectrum develops and then decays when mixing becomes strong enough. This work supports the notion of a generalized, length-scale adaptive model that converges to DNS at high resolutions and to Reynolds-averaged statistics at coarse resolutions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

An expanded role for the transcription factor WRINKLED1 in the biosynthesis of triacylglycerols during seed development

The transcription factor WRINKLED1 ( WRI1 ) is known as a master regulator of fatty acid synthesis in developing oilseeds of Arabidopsis thaliana and other species. WRI1 is known to directly stimulate the expression of many fatty acid biosynthetic enzymes and a few targets in the lower part of the glycolytic pathway. However, it remains unclear to what extent and how the conversion of sugars into fatty acid biosynthetic precursors is controlled by WRI 1. To shortlist possible gene targets for future in-planta experimental validation, here we present a strategy that combines phylogenetic foot printing of cis-regulatory elements with additional layers of evidence. Upstream regions of protein-encoding genes in A. thaliana were searched for the previously described DNA-binding consensus for WRI1, the ASML1/WRI1 (AW)-box. For about 900 genes, AW-box sites were found to be conserved across orthologous upstream regions in 11 related species of the crucifer family. For 145 select potential target genes identified this way, affinity of upstream AW-box sequences to WRI1 was assayed by Microscale Thermophoresis. This allowed definition of a refined WRI1 DNA-binding consensus. We find that known WRI1 gene targets are predictable with good confidence when upstream AW-sites are phylogenetically conserved, specifically binding WRI1 in the in vitro assay, positioned in proximity to the transcriptional start site, and if the gene is co-expressed with WRI1 during seed development. When targets predicted in this way are mapped to central metabolism, a conserved regulatory blueprint emerges that infers concerted control of contiguous pathway sections in glycolysis and fatty acid biosynthesis by WRI1. Several of the newly predicted targets are in the upper glycolysis pathway and the pentose phosphate pathway. Of these, plastidic isoforms of fructokinase ( FRK 3) and of phosphoglucose isomerase ( PGI 1) are particularly corroborated by previously reported seed phenotypes of respective null mutations.

59 BASIC BIOLOGICAL SCIENCES↗

Enabling Secure Grid Information Sharing through Hash Calendar-based Blockchain Infrastructures

The power grid is becoming increasingly interconnected, as information from grid operations must be accessible to an array of engineers, grid regulators, and market operators. However, there remain challenges ensuring the appropriate integrity and authenticity of the grid information. While traditional cryptographic protocols, like public key infrastructure, provide security for in-transit communication, they come with key exchanges and cost to get public key certificates from a centralized authority. To address these challenges, this paper demonstrates how a hash calendar-based blockchain can be used to provide improved security for communication with the use of distributed ledgers. It demonstrates the security requirements and threats to this communication, and then provides a theoretic definition of the process. Furthermore, it introduces a use-case of the proposed process within the WSU Smart City Testbed DMS with the Guardtime’s Keyless Signature Infrastructure (KSI) architecture.

Kaur, Kudrat J.↗

Random matrix model of the Virasoro minimal string

The model of two dimensional quantum gravity defining the Virasoro minimal string, presented recently by Collier, Eberhardt, Mühlmann, and Rodriguez, was also shown to be perturbatively (in topology) equivalent to a random matrix model. An alternative definition is presented here, in terms of double-scaled orthogonal polynomials, thereby allowing direct access to nonperturbative physics. Already at leading order, the defining string equation’s properties yield valuable information about the nonperturbative fate of the model, confirming that the case ( c = 25 , c ^ = 1 ) (central charges of spacelike and timelike Liouville sectors) is special, by virtue of sharing certain key features of the N = 1 supersymmetric JT gravity string equation. Solutions of the full string equation are constructed using a special limit, and the (Cardy) spectral density is completed to all genus and beyond. The distributions of the underlying discrete spectra are readily accessible too, as is the spectral form factor. Some examples of these are exhibited. Published by the American Physical Society 2024

Astronomy & Astrophysics↗

Rising ecosystem water demand exacerbates the lengthening of tropical dry seasons

Precipitation-based assessments show a lengthening of tropical dry seasons under climate change, without considering simultaneous changes in ecosystem water demand. Here, we compare changes in tropical dry season length and timing when dry season is defined as the period when precipitation is less than: its climatological average, potential evapotranspiration, or actual evapotranspiration. While all definitions show more widespread tropical drying than wetting for 1983-2016, we find the largest fraction (48.7%) of tropical land probably experiencing longer dry seasons when dry season is defined as the period when precipitation cannot meet the need of actual evapotranspiration. Southern Amazonia (due to delayed end) and central Africa (due to earlier onset and delayed end) are hotspots of dry season lengthening, with greater certainty when accounting for water demand changes. Therefore, it is necessary to account for changing water demand when characterizing changes in tropical dry periods and ecosystem water deficits.

54 ENVIRONMENTAL SCIENCES↗

Towards philosophical reasoning with agentic LLMs: Socratic method for scientific assistance

As large language models (LLMs) become central tools in science, improving their reasoning capabilities is critical for meaningful and trustworthy applications. We introduce a Socratic agent for scientific reasoning, implemented through a structured system prompt that guides LLMs via classical principles of inquiry. Unlike typical prompt engineering or retrieval-based methods, our approach leverages definition, analogy, hypothesis elimination, and other Socratic techniques to generate more coherent, critical, and domain-aware responses. We evaluate the agent across diverse scientific domains and benchmark it on the abstraction and reasoning corpus challenge dataset, achieving 97.15% under a fixed prompting protocol and without fine-tuning or external tools. Expert evaluation shows improved reasoning depth, clarity, and adaptability over conventional LLM outputs, suggesting that structured prompting rooted in philosophical reasoning can improve the scientific utility of language models.

LLM reasoning↗

IDAES-PSE 2.0 Release

The Institute for the Design of Advanced Energy Systems (IDAES) Integrated Platform is a versatile computational environment offering extensive process systems engineering (PSE) capabilities for optimizing the design and operation of complex, interacting technologies and systems. IDAES enables users to efficiently search vast, complex design spaces to discover the lowest cost, most environmentally sustainable solutions while supporting the full process modeling lifecycle, from conceptual design to dynamic optimization and control. The extensible, open platform empowers users to create models of novel processes and rapidly develop custom analyses, workflows, and end-user applications. IDAES-PSE 2.0.0 Release Highlights Removal of deprecated features from IDAES v1 Update to Pyomo v6.5 – this required a number of updates to support the new NL solver writer and to address some changes in Pyomo Creation of new testing suite for backward compatibility, model robustness and verification More general implementation of the Helmholtz EoS. This brings some new features like standard property diagrams, choice of mass or mole basis, and new state variable options Standardizing names in Heat Exchanger models (breaking change from v2.0.0a2): Control Volumes named hot_side and cold_side Ports names hot_side_inlet, hot_side_outlet, cold_side_inlet and cold_side_outlet Config Blocks names hot_side_config and cold_side_config Config arguments for user provided names for each side: hot_side_name and cold_side_name. Updating Keras surrogate tool to use v1.1 of OMLT New prototype API for model initialization (idaes.core.initialization) The new API uses "Model Initializer" objects instead of class methods, allowing for the definition of multiple initialization routines for a single model A number of common, model agnostic initialization routines have also been defined, including initialization from data, block-decomposition and a general hierarchical approach equivalent to the existing method for common unit models New metadata for thermophysical properties – valid_range This can be used to record the range of values over which a property value can be trusted, such as the range of experimental data used to regress parameters A number of new utility functions have been added to check for properties with values outside the valid range and to set bounds based on this metadata Updated construction of balance expressions in Control Volumes to remove unneeded terms In the past, unneeded terms were added as a constant 0 term, however they will now be dropped entirely from the expression This was necessary due to more strict unit checking in the new Pyomo solver writer which no longer ignores 0 terms Updates to metadata for thermophysical properties to better define known properties and units of measurement This results in more strict enforcement of standard naming for thermophysical and reaction properties Users can still define custom properties, but these must be done explicitly using the define_custom_properties() method instead of being implicitly created by add_property() Updated convergence tester utility tool to support definition of benchmark files (JSON format) and comparison of performance to benchmarks Set default iteration limit for IPOPT in IDAES config to 200 iterations Update scaling of example models to work with new Pyomo NL solver writer Improve testing of extensions and examples infrastructure to avoid need for downloading files Updated distillation column to centralize common functionality and remove a number of Pyomo warnings

IDAES↗

Denoising and Extension of Response Functions in the Time Domain

Response functions of quantum systems, such as electron Green’s functions, magnetic, or charge susceptibilities, describe the response of a system to an external perturbation. They are the central objects of interest in field theories and quantum computing and measured directly in experiment. Further, response functions are intrinsically causal. In equilibrium and steady-state systems, they correspond to a positive spectral function in the frequency domain. Since response functions define an inner product on a Hilbert space and thereby induce a positive definite function, the properties of this function can be used to reduce noise in measured data and, in equilibrium and steady state, to construct positive definite extensions for data known on finite time intervals, which are then guaranteed to correspond to positive spectra.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

CoverM: read alignment statistics for metagenomics

SUMMARY: Genome-centric analysis of metagenomic samples is a powerful method for understanding the function of microbial communities. Calculating read coverage is a central part of analysis, enabling differential coverage binning for recovery of genomes and estimation of microbial community composition. Coverage is determined by processing read alignments to reference sequences of either contigs or genomes. Per-reference coverage is typically calculated in an ad-hoc manner, with each software package providing its own implementation and specific definition of coverage. Here we present a unified software package CoverM which calculates several coverage statistics for contigs and genomes in an ergonomic and flexible manner. It uses "Mosdepth arrays" for computational efficiency and avoids unnecessary I/O overhead by calculating coverage statistics from streamed read alignment results. AVAILABILITY AND IMPLEMENTATION: CoverM is free software available at https://github.com/wwood/coverm. CoverM is implemented in Rust, with Python (https://github.com/apcamargo/pycoverm) and Julia (https://github.com/JuliaBinaryWrappers/CoverM_jll.jl) interfaces.

Aroney, Samuel T N↗

Modular-Invariant Random Matrix Theory and AdS 3 Wormholes

We develop a nonperturbative definition of RMT 2 : a generalization of random matrix theory that is compatible with the symmetries of two-dimensional conformal field theory. Given any random matrix ensemble, its 𝑛-point spectral correlations admit a prescribed modular-invariant lift to RMT 2 , which moreover reduce to the original random matrix correlators in a near-extremal limit. Central to the prescription is a presentation of random matrix theory in Mellin space, which lifts to two dimensions via the SL⁡(2,ℤ) spectral decomposition employed in previous work. As a demonstration we perform the explicit RMT 2 lift of two-point correlations of the GUE Airy model. We propose that in AdS 3 pure gravity, semiclassical amplitudes for off-shell 𝑛-boundary torus wormholes with topology Σ 0,𝑛 × 𝑆 1 are given by the RMT 2 lift of JT gravity wormhole amplitudes. For the three-boundary case, we identify a gravity calculation which matches the RMT 2 result.

conformal field theory↗

Evaluation of Digital Twin Modeling and Simulation

A digital twin has intelligent modules that continuously monitor the condition of the individual components and the whole of a system. Digital twins can provide nuclear power plants (NPP) operators an unprecedented level of monitoring, control, supervision, and security by contributing a greater volume of data for more comprehensive data analysis and increased accuracy of insights and predictions for decision making throughout the entire NPP lifecycle. NPP operators and managers have historically relied on limited, second hand or incomplete data. With proper implementation, digital twins can provide a central hub of all intel that allows for a multidisciplinary view of an NPP. This equips operators and managers with the ability to have more information, context, and intel that can be used for greater granularity during planning and decision making. Digital twins can be used in many activities as the technology has many different concepts surrounding it. From the various definitions of a digital twin within the industry, digital twins can be differentiated by levels of integration/automation. The three main models include digital model, digital shadow, and digital twin. Digital twins offer many potential advancements to the nuclear industry that could reduce costs, improve designs, provide safer operation, and improve their overall security.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Search for medium effects using jet axis decorrelation in inclusive jets from PbPb collisions at $\sqrt{{s}_{\text{NN}}}$ = 5.02 TeV

The jet axis decorrelation in inclusive jets is studied using lead-lead (PbPb) collisions at a center-of-mass energy per nucleon pair of 5.02 TeV. The jet axis decorrelation is defined as the angular difference between two definitions of the jet axis. It is obtained by applying two recombination schemes on all the constituents of a given jet reconstructed by the anti-kT sequential algorithm with a distance parameter of R = 0.4. The data set, corresponding to an integrated luminosity of 0.66 nb −1 , was collected in 2018 with the CMS detector at the CERN LHC. The jet axis decorrelations are examined across collision centrality selections and intervals of jet transverse momentum. A centrality dependent evolution of the measured distributions is observed, with a progressive narrowing seen in more central events. This narrowing could result from medium-induced modification of the internal jet structure or reflect color charge effects in energy loss. This new measurement probes jet substructure in previously unexplored kinematic domains and show great promise for providing new insights on the color charge dependence of energy loss to jet-quenching models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Quarkonium semiclassical transport in quark-gluon plasma: factorization and quantum correction

We study quarkonium transport in the quark-gluon plasma by using the potential nonrelativistic QCD (pNRQCD) effective field theory and the framework of open quantum systems. We argue that the coupling between quarkonium and the thermal bath is weak using separation of scales, so the initial density matrix of the total system factorizes and the time evolution of the subsystem is Markovian. We derive the semiclassical Boltzmann equation for quarkonium by applying a Wigner transform to the Lindblad equation and carrying out a semiclassical expansion. We resum relevant interactions to all orders in the coupling constant at leading power of the nonrelativistic and multipole expansions. The derivation is valid for both weakly coupled and strongly coupled quark-gluon plasmas. We find reaction rates in the transport equation factorize into a quarkonium dipole transition function and a chromoelectric gluon distribution function. For the differential reaction rate, the definition of the momentum dependent chromoelectric gluon distribution function involves staple-shaped Wilson lines. For the inclusive reaction rate, the Wilson lines collapse into a straight line along the real time axis and the distribution becomes momentum independent. The relation between the two Wilson lines is analogous to the relation between the Wilson lines appearing in the gluon parton distribution function (PDF) and the gluon transverse momentum dependent parton distribution function (TMDPDF). The centrality dependence of the quarkonium nuclear modification factor measured by experiments probes the momentum independent distribution while the transverse momentum dependence and measurements of the azimuthal angular anisotropy may be able to probe the momentum dependent one. We discuss one way to indirectly constrain the quarkonium in-medium real potential by using the factorization formula and lattice calculations. The leading quantum correction to the semiclassical transport equation of quarkonium is also worked out. The study can be easily generalized to quarkonium transport in cold nuclear matter, which is relevant for quarkonium production in eA collisions in the future Electron-Ion Collider.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Decentralized Low-Rank State Estimation for Power Distribution Systems

This article considers the low-observability state estimation problem in power distribution networks and develops a decentralized state estimation algorithm leveraging the matrix completion methodology. Matrix completion has been shown to be an effective technique in state estimation that exploits the low dimensionality of the power system measurements to recover missing information. This technique can utilize an approximate (linear) load flow model, or it can be used with no physical models in a network where no information about the topology or line admittance is available. The direct application of matrix completion algorithms requires solving a semi-definite programming (SDP) problem, which becomes computationally challenging for large networks. We therefore develop a decentralized algorithm that capitalizes on the popular proximal alternating direction method of multipliers (proximal ADMM). The method allows us to distribute the computation among different areas of the network, leading to a scalable algorithm. By doing all computations at individual control areas and only communicating with neighboring areas, the algorithm eliminates the need for data to be sent to a central processing unit and thus increases efficiency and contributes to the goal of autonomous control of distribution networks. We illustrate the advantages of the proposed algorithm numerically using standard IEEE test cases.

41 EE - Solar Energy Technologies Office (EE-4S)↗

Chapter 2: What Is Life?

The question “What is life?” has existed since the beginning of recorded history. However, the scientific and philosophical contexts of this question have changed and been refined as advancements in technology have revealed both fine details and broad connections in the network of life on Earth. Understanding the framework of the question “What is life?” is central to formulating other questions such as “Where else could life be?” and “How do we search for life elsewhere?” While many of these questions are addressed throughout the Astrobiology Primer 3.0, here this chapter gives historical context for defining life, highlights conceptual characteristics shared by all life on Earth as well as key features used to describe it, discusses why it matters for astrobiology, and explores both challenges and opportunities for finding an informative operational definition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗