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DOE OSTI2022

Composite Power System Reliability with Renewables and Customer Flexibility

Composite Power System Reliability is defined as the computational procedure that quantifies the probability that the power system will perform the function of delivering electric power to customers adequately, on a continuous basis and with an acceptable quality. This definition leaves many details undefined and exemplifies the ambiguity in reliability analysis. The increasing deployment of wind and PV creates additional uncertainties that make reliability analysis a rather complex issue. Because of increased uncertainty the need for composite reliability analysis and utilization of results in power system planning is critical. New approaches are emerging for dealing with these problems from the operational point of view, including demand response programs, tapping on customer and distributed resource flexibility and new control approaches. The key question to be addressed is: how the new operational paradigms affect composite power system reliability. Here, this paper presents the ongoing work of the IEEE Composite System Reliability Task Force of the IEEE PES Reliability, Risk, Probability Application (RRPA) Subcommittee.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

Lost and found: Rediscovering microbiome-associated phenotypes that reshape agricultural sustainability

Modern agriculture faces an urgent need to improve nutrient use efficiency while reducing environmental impacts. Here, we show that ancestral traits controlling rhizosphere microbiome functions can be reintroduced into elite maize through targeted teosinte introgressions. Using near-isogenic lines, we mapped microbiome-associated phenotypes (MAPs) derived from teosinte that suppress nitrification and denitrification—key microbial processes contributing to nitrogen loss. These introgressions altered root exudate chemistry, resulting in distinct microbial assemblies and enhanced nitrogen retention. We identified candidate loci and exudate metabolites responsible for suppressive activity and demonstrated their functional effects in vitro. These findings reveal a genetic and biochemical basis for rewilding microbiome-mediated ecosystem services in crops, offering a scalable path toward sustainable nutrient management in global agriculture.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

Momentum Dependence of Near-Threshold J/ψ Photoproduction off Nuclei

The photoproduction of J/ψ mesons off nuclei at the energies of 8 and 11 GeV, which are close to the threshold for their production on a free nucleon, is considered on the basis of the first-collisionmodel relying on the nuclear spectral function and including incoherent processes of charmonium production in photon–nucleon collisions. The model takes into account the absorption of final J/ψ mesons, the binding of target nucleons, and their Fermi motion, as well as the effect of the scalar J/ψ–nucleus potential (or the inmedium shift of the J/ψ-meson mass) on these processes. Under various assumptions on the magnitude of this shift, the momentum dependences of various observables, such as the relative transparency of carbon and gold nuclei and the J/ψ-meson yields, are calculated for meson production on these nuclei. The observables in question include the relative transparencies of these nuclei to J/ψ mesons and the absolute and relativemeson yields from them. It is shown that, at the energy of 11 GeV, which is above the threshold, the first observable is virtually independent of the in-medium change in the J/ψ-meson mass. At the same time, it is moderately sensitive to this change at the subthreshold energy of 8 GeV. On the other hand, it is shown that, at these photon energies, the absolute and relative values of the differential cross sections, especially for the the heavy nucleus of {sup 197} Au, in the momentum range of 4–6 GeV/с are highly sensitive to the in-medium change in the J/ψ-meson mass. Therefore, the present calculations can be used to determine the unknown shift of the J/ψ-meson mass in nuclei by means of comparing their results with data expected from experiments in Hall C at the Continuous Electron Beam Accelerator Facility (CEBAF, USA) upgraded to the energy of 12 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Socorro Electronic Structure Software

Socorro can be used to compute the ground-state electron density for a periodically repeated simulation cell in which the external potential is obtained from norm-conserving pseudopotentials or projector-augmented-wave functions. The ground-state electron density is computed by summation over one-electron orbitals which are obtained using the Kohn-Sham formulation of density-functional theory and which are expanded in a plane-wave basis. Various quantities can be computed from the ground-state solution, including atomic forces which can be used to optimize atom positions in the simulation cell and to perform molecular dynamics simulations.

Foiles, StephenM↗

DOE OSTI2026

mvBayes

SAND2026-16980O mvBayes implements multivariate Bayesian regression using MATLAB and decomposes a multivariate or functional response into components based on a user-specified orthogonal basis. This allows for independent modeling of each component with any chosen univariate Bayesian regression model. This tool includes methods for prediction and visualization, facilitating the evaluation of Bayesian surrogate models through the application of Bayesian theory and Markov Chain Monte Carlo (MCMC) sampling techniques. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Tucker, J. Derek [Sandia National Lab. (SNL-CA), L↗

DOE OSTI2014

Evolution of substrate specificity in bacterial AA10 lytic polysaccharide monooxygenases

Background: Understanding the diversity of lignocellulose-degrading enzymes in nature will provide insights for the improvement of cellulolytic enzyme cocktails used in the biofuels industry. Two families of enzymes, fungal AA9 and bacterial AA10, have recently been characterized as crystalline cellulose or chitin-cleaving lytic polysaccharide monooxygenases (LPMOs). Here we analyze the sequences, structures, and evolution of LPMOs to understand the factors that may influence substrate specificity both within and between these enzyme families. Results: Comparative analysis of sequences, solved structures, and homology models from AA9 and AA10 LPMO families demonstrated that, although these two LPMO families are highly conserved, structurally they have minimal sequence similarity outside the active site residues. Phylogenetic analysis of the AA10 family identified clades with putative chitinolytic and cellulolytic activities. Estimation of the rate of synonymous versus non-synonymous substitutions (dN/dS) within two major AA10 subclades showed distinct selective pressures between putative cellulolytic genes (subclade A) and CBP21-like chitinolytic genes (subclade D). Estimation of site-specific selection demonstrated that changes in the active sites were strongly negatively selected in all subclades. Furthermore, all codons in the subclade D had dN/dS values of less than 0.7, whereas codons in the cellulolytic subclade had dN/dS values of greater than 1.5. Positively selected codons were enriched at sites localized on the surface of the protein adjacent to the active site. Conclusions: The structural similarity but absence of significant sequence similarity between AA9 and AA10 families suggests that these enzyme families share an ancient ancestral protein. Combined analysis of amino acid sites under Darwinian selection and structural homology modeling identified a subclade of AA10 with diversifying selection at different surfaces, potentially used for cellulose-binding and protein-protein interactions. Together, these data indicate that AA10 LPMOs are under selection to change their function, which may optimize cellulolytic activity. This work provides a phylogenetic basis for identifying and classifying additional cellulolytic or chitinolytic LPMOs.

09 BIOMASS FUELS↗

DOE OSTI2016

A divalent cation-dependent variant of the glmS ribozyme with stringent Ca 2+ selectivity co-opts a preexisting nonspecific metal ion-binding site

Ribozymes use divalent cations for structural stabilization, as catalytic cofactors, or both. Because of the prominent role of Ca 2+ in intracellular signaling, engineered ribozymes with stringent Ca 2+ selectivity would be important in biotechnology. The wild-type glmS ribozyme (glmSWT) requires glucosamine-6-phosphate (GlcN6P) as a catalytic cofactor. Previously, a glmS ribozyme variant with three adenosine mutations (glm SAAA ) was identified, which dispenses with GlcN6P and instead uses, with little selectivity, divalent cations as cofactors for site-specific RNA cleavage. We now report a Ca 2+ -specific ribozyme (glmSCa) evolved from glm SAAA that is >10,000 times more active in Ca 2+ than Mg 2+ , is inactive in even 100 mM Mg2+, and is not responsive to GlcN6P. This stringent selectivity, reminiscent of the protein nuclease from Staphylococcus, allows rapid and selective ribozyme inactivation using a Ca 2+ chelator such as EGTA. Because glmSCa functions in physiologically relevant Ca 2+ concentrations, it can form the basis for intracellular sensors that couple Ca 2+ levels to RNA cleavage. Biochemical analysis of glmSCa reveals that it has co-opted for selective Ca 2+ binding a nonspecific cation-binding site responsible for structural stabilization in glmSWT and glmSAAA. Fine-tuning of the selectivity of the cation site allows repurposing of this preexisting molecular feature.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2016

A Slag Management Toolset for Determining Optimal Coal Gasification Temperatures

Abstract Gasifier operation is an intricate process because of the complex relationship between slag chemistry and temperature, limitations of feedstock materials, and operational preference. High gasification temperatures increase refractory degradation, while low gasification temperatures can lead to slag buildup on the gasifier sidewall or exit, either of which are problematic during operation. Maximizing refractory service life and gasifier performance require finding an optimized operating temperature range which is a function of the coal slag chemistry and viscosity. Gasifier operators typically use a slag’s viscosity-temperature relationship and/or ash-fusion fluid temperature to determine the gasification temperature range. NETL has built a slag management toolset to determine the optimal temperature range for gasification of a carbon feedstock. This toolset is based on a viscosity database containing experimental data, and a number of models used to predict slag viscosity as a function of composition and temperature. Gasifier users typically have no scientific basis for selecting an operational temperature range for gasification, instead using experience to select operational conditions. The use of the toolset presented in this paper provides a basis for estimating or modifying carbon feedstock slags generated from ash impurities in carbon feedstock.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Photoelectrochemically Self Improving Si/GaN Photocathode: Figure 4a Raw Data

Calculated formation energy of (0001 ̅) c-plane GaN surfaces. The density-functional theory (DFT) calculations were performed with the generalized gradient approximation, using the plane-wave pseudopotential quantum-ESPRESSO package. Ultrasoft pseudopotentials were used to describe the interaction between valence electrons and ionic cores, where Ga 3d electrons were explicitly treated as valence electrons. The wave functions and electronic density were expanded in a plane-wave basis set truncated at a cutoff energy of 30 Ry and 240 Ry, respectively. The surface was modeled using a repeated slab geometry using a (2×2) unit cell with a thickness of seven GaN bilayers, where the Ga-terminated bottom side was passivated by pseudo-hydrogen with charge of 1.25e. In addition, the (1010) surface was modeled using 8 GaN atomic layers with a lateral dimension of 9.57 Å x 10.38 Å. A vacuum width of at least 15.0 Å was introduced between consecutive slabs, and a k-point mesh of 5x5x1 and 2x2x1 was used to sample the surface Brillouin zone for the polar and non-polar surfaces, respectively. Calculated formation energy of (0001 ̅) c-plane GaN surfaces with different oxygen configuration within the anion and cation-rich limits: ideal GaN surfaces of c-plane and m-plane; configurations with 100% replacement of nitrogen by oxygen on the surface c-plane and m-plane; 100% replacement of nitrogen by oxygen in the subsurface bilayer c-plane and m-plane; and configurations with 50% replacement of nitrogen of the surface and subsurface bilayers by oxygens c-plane and m-plane. In both cases, the ideal surface is chosen as the reference.

photocathode↗

DOE OSTI2021

Photoelectrochemically Self Improving Si/GaN Photocathode: Figure 4b Raw Data

Calculated formation energy of (1010 ̅) m-plane GaN surfaces. The density-functional theory (DFT) calculations were performed with the generalized gradient approximation, using the plane-wave pseudopotential quantum-ESPRESSO package. Ultrasoft pseudopotentials were used to describe the interaction between valence electrons and ionic cores, where Ga 3d electrons were explicitly treated as valence electrons. The wave functions and electronic density were expanded in a plane-wave basis set truncated at a cutoff energy of 30 Ry and 240 Ry, respectively. The surface was modeled using a repeated slab geometry using a (2×2) unit cell with a thickness of seven GaN bilayers, where the Ga-terminated bottom side was passivated by pseudo-hydrogen with charge of 1.25e. In addition, the (1010) surface was modeled using 8 GaN atomic layers with a lateral dimension of 9.57 Å x 10.38 Å. A vacuum width of at least 15.0 Å was introduced between consecutive slabs, and a k-point mesh of 5x5x1 and 2x2x1 was used to sample the surface Brillouin zone for the polar and non-polar surfaces, respectively. Calculated formation energy of (1010 ̅) m-plane GaN surfaces with different oxygen configuration within the anion and cation-rich limits: ideal GaN surfaces of c-plane and m-plane; configurations with 100% replacement of nitrogen by oxygen on the surface c-plane and m-plane; 100% replacement of nitrogen by oxygen in the subsurface bilayer c-plane and m-plane; and configurations with 50% replacement of nitrogen of the surface and subsurface bilayers by oxygens c-plane and m-plane. In both cases, the ideal surface is chosen as the reference.

photocathode↗

DOE OSTI2025

Lost and Found: Rediscovering Microbiome-Associated Phenotypes that Reshape Agricultural Sustainability

Modern agriculture faces an urgent need to improve nutrient use efficiency while reducing environmental impacts. Here, we show that ancestral traits controlling rhizosphere microbiome functions can be reintroduced into elite maize through targeted teosinte introgressions. Using near-isogenic lines, we mapped microbiome-associated phenotypes (MAPs) derived from teosinte that suppress nitrification and denitrification—key microbial processes contributing to nitrogen loss. These introgressions altered root exudate chemistry, resulting in distinct microbial assemblies and enhanced nitrogen retention. We identified candidate loci and metabolites responsible for suppressive activity and demonstrated their functional effects in vitro. Our findings reveal a genetic and biochemical basis for rewilding microbiome-mediated ecosystem services in crops, offering a scalable path toward sustainable nutrient management in global agriculture. ---- These maize root exduate metabolomics data are a subset of this larger project and make up a phenotyping for candidate lines.

Favela, Alonso [School of Plant Sciences, Universi↗

DOE OSTI2011

Diffusion model for the time evolution of particle loss rates in collimator scans: a method for measuring stochastic transverse beam dynamics in circular accelerators

A diffusion model of the time evolution of loss rates caused by a step in collimator position is presented. It builds upon the model of Seidel (1994) and its assumptions: (1) constant diffusion rate within the range of the step and (2) linear halo tails. These hypotheses allow one to obtain analytical expressions for the solutions of the diffusion equation and for the corresponding loss rates vs. time. The present model addresses some of the limitiations of the previous model and expands it in the following ways: (a) losses before, during, and after the step are predicted/ (b) different steady-state rates before and after are explained/ (c) determination of the model parameters (diffusion coefficient, tail population, detector calibration, and background rate) is more robust and precise. These calculations are the basis for the measurement of transverse beam diffusion rates as a function of particle amplitude with collimator scans. The results of these measurements in the Tevatron will be presented in a separate report.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Structural Insights into Mechanisms Underlying Mitochondrial and Bacterial Cytochrome c Synthases

Mitochondrial holocytochrome c synthase (HCCS) is an essential protein in assembling cytochrome c (cyt c) of the electron transport system. HCCS binds heme and covalently attaches the two vinyls of heme to two cysteine thiols of the cyt c CXXCH motif. Human HCCS recognizes both cyt c and cytochrome c1 of complex III (cytochrome bc1). HCCS is mutated in some human diseases and it has been investigated recombinantly by mutational, biochemical, and reconstitution studies in the past decade. Here, we employ structural prediction programs (e.g., AlphaFold 3) on HCCS and its two substrates, heme and cytochrome c. The results, when combined with spectroscopic and functional analyses of HCCS and variants, provide insights into the structural basis for heme binding, apocyt c binding, covalent attachment, and release of the holocyt c product. Results from in vitro reconstitution of purified human HCCS using cyt c and cyt c1 peptides as acceptors are consistent with the structural modeling of substrate binding. Reconstitution of HCCS and cyt c1 provides an approach to studying cyt c1 assembly, which has been refractile to recombinant in vivo reconstitution (unlike HCCS and cyt c). We propose a structural basis for release of the holocyt c product from HCCS based on in vitro studies and on cryoEM structures of the bacterial cyt c synthase (CcsBA) active site. We analyze the kinetoplastid mitochondrial synthase (KCCS), and hypothesize a molecular evolutionary path from mitochondrial endosymbiosis to the current HCCS.

Biochemistry & Molecular Biology↗

DOE OSTI2016

SPECTRUM AND ANISOTROPY OF TURBULENCE FROM MULTI-FREQUENCY MEASUREMENT OF SYNCHROTRON POLARIZATION

We consider turbulent synchrotron-emitting media that also exhibit Faraday rotation and provide a statistical description of synchrotron polarization fluctuations. In particular, we consider these fluctuations as a function of the spatial separation of the direction of the measurements and as a function of wavelength for the same line of sight. On the basis of our general analytical approach, we introduce several measures that can be used to obtain the spectral slopes and correlation scales of both the underlying magnetic turbulence responsible for emission and the spectrum of the Faraday rotation fluctuations. We show the synergetic nature of these measures and discuss how the study can be performed using sparsely sampled interferometric data. We also discuss how additional characteristics of turbulence can be obtained, including the turbulence anisotropy and the three-dimensional direction of the mean magnetic field. In addition, we consider the cases when the synchrotron emission and Faraday rotation regions are spatially separated. Appealing to our earlier study, we explain that our new results are applicable to a wide range of spectral indexes of relativistic electrons responsible for synchrotron emission. We expect wide application of our techniques, both with existing synchrotron data sets and with big forthcoming data sets from LOFAR and SKA.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Socorro Electronic Structure Software

Foiles, Stephen M↗

DOE OSTI2011

Energy-Dependent I=2 Pi-Pi Scattering Phase Shift in Lattice QCD

I report recent work on calculating the energy-dependent I=2 Pi-Pi scattering phase shifts in lattice QCD. Both and S- and D-wave phase shifts are computed using the technique due to Luscher, in dynamical QCD for pion masses between 400 and 520 MeV. The variational method is used, with a variational basis comprising pairs of pions at definite relative momenta; the correlation functions are computed using the "distillation" technique. The resulting highly excited energy spectrum is then mapped to phase shifts at a set of discrete scattering momenta. We observe no significant quark mass dependence in the extracted phase-shifts, which are in reasonable agreement with the available experimental data at low momentum I conclude with prospects for future extensions of this work.

Richards, David↗

DOE OSTI2017

Risk assessment of safety-critical data communication in digital safety feature control system - 205

As one of the safety-critical systems in Advanced Power Reactor-1400 (APR-1400) nuclear power plant (NPP), the Engineered Safety Feature-Component Control System (ESF-CCS) employs safety data link and network communication for transmitting safety component actuation to effectively facilitate various safety-critical field controllers. However, data communication failure risk in the ESF-CCS has yet to be fully quantified, the probability that a safety-critical system in digitalized NPP becomes unsafe due to a network failure must be evaluated to quantify the risk of digital I and C system. In this study, a fault tree model was developed to assess the data link and data network failure-induced unavailability of a safety-critical system function used to generate an automated control signal for actuating design basis accident mitigation equipment. Especially, the risk of data communication failure in a digital safety feature control system was analyzed in consideration of interconnection between safety-critical controllers and the fault-tolerant algorithm implemented in the network configuration. Based on the developed fault tree model, case studies were performed to quantitatively assess the unavailability of ESF-CCS signal generation due to safety data link and network failure and their risk effect on safety signal generation unavailability. This study is expected to provide risk information on the safety-critical data communication in a digitalized NPP instrumentation and control system. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2020

Lineage-based functional types: characterising functional diversity to enhance the representation of ecological behaviour in Land Surface Models

Process-based vegetation models attempt to represent the wide range of trait variation in biomes by grouping ecologically similar species into plant functional types (PFTs). This approach has been successful in representing many aspects of plant physiology and biophysics but struggles to capture biogeographic history and ecological dynamics that determine biome boundaries and plant distributions. Grass-dominated ecosystems are broadly distributed across all vegetated continents and harbour large functional diversity, yet most Land Surface Models (LSMs) summarise grasses into two generic PFTs based primarily on differences between temperate C 3 grasses and (sub)tropical C 4 grasses. Incorporation of species-level trait variation is an active area of research to enhance the ecological realism of PFTs, which form the basis for vegetation processes and dynamics in LSMs. Using reported measurements, we developed grass functional trait values (physiological, structural, biochemical, anatomical, phenological, and disturbance-related) of dominant lineages to improve LSM representations. In this work, our method is fundamentally different from previous efforts, as it uses phylogenetic relatedness to create lineage-based functional types (LFTs), situated between species-level trait data and PFT-level abstractions, thus providing a realistic representation of functional diversity and opening the door to the development of new vegetation models.

54 ENVIRONMENTAL SCIENCES↗