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This document describes the MENDF80 and MT80 data libraries, which are multi-group neutron cross section libraries based on ENDF/B-VIII.0 for LANL’s Nuclear Data Interface (NDI). MENDF80 is a downscatter-only library, while MT80 is multi-temperature. Both libraries also have 30-group pre-collapsed versions, MENDF80 30 and MT80 30.
This document describes a standard library grid-forming (GFM) hybrid control inverter-based resource (IBR) model. The GFM hybrid control approach implements both a typical GFM control and a typical grid-following (GFL) control inside one single inverter simultaneously, so that it can take advantage of both methods without comprising the benefits of a typical GFM. The initial version of model specification was jointly developed by Pacific Northwest National Laboratory (PNNL), Tesla Energy, and EPRI, and it was revised multiple times later to incorporate suggestions from WECC MVS members. Tesla Energy provided main control blocks to support the development of this model specification. This standard library model is developed to help the utility industry better understand the GFM technology. The model could be used to represent equipment for long-term planning studies where vendor-specific models are not available. As equipment matures and improves, standard library models will be updated to capture the new functionalities of GFMs. It is not intended that these models will always remain representative of all future GFM technologies.
We describe a library of atmospheric large eddy simulations (LES) of liquid-phase boundary layer clouds constructed to enable aerosol–cloud–turbulence interaction studies, support parameterization evaluation and development, and provide training data for machine learning applications. The simulations use a modern LES framework designed for high numerical accuracy, coupled to a detailed spectral bin microphysical scheme. Case studies are configured to represent observed conditions in four key global cloud regions—the Northeastern Atlantic, Northeastern Pacific, Continental United States and Southern Ocean—following a semi-idealised approach. The library also includes aerosol concentration halving and doubling experiments to expose the sensitivities of the case studies to aerosol perturbations. Simulation results are compared to observations on a case-by-case basis, then the library's coverage is evaluated in terms of spreads in meteorological factors and atmospheric boundary layer attributes.
Based on our latest detailed chemical reaction mechanism, C3MechV4.0, we have developed two reduced reaction mechanisms—C3MechLite and C3MechCore—targeting C 0 –C 3 chemical species including NH 3 . C3MechLite (61 species), contains a number of species comparable to GRI-Mech (53 species), that can accurately predict the combustion characteristics of hydrogen, carbon monoxide, ammonia, methane, natural gas, nitrogen oxides, and their mixtures for a wide range of conditions. C3MechCore (118 species) targets a more comprehensive range of C 0 –C 3 fuels, including ammonia, methanol, ethanol, and dimethyl ether. Both mechanisms demonstrate predictive accuracy comparable to C3MechV4.0 for the combustion characteristics of the target fuels. C3MechLite is designed with a component library structure, enabling further reduction in mechanism size depending on the fuel(s) of interest for 2D/3D numerical simulations. Various combinations of component libraries were validated, and the average prediction error remains within 1 % compared to C3MechLite. Furthermore, the mechanism was applied to 3D LES simulations of H 2 lifted flames and was confirmed to reproduce flame characteristics with high accuracy. C3MechLite and its component library structure enable high-fidelity and computationally efficient chemical kinetic mechanisms, paving the way for application in more complex combustion simulations.
In eukaryotic organisms, protein kinases regulate diverse protein activities and signaling pathways through phosphorylation of specific protein substrates. Isolating and characterizing kinase substrates is vital for defining downstream signaling pathways. The kinase-client (KiC) assay is an in vitro synthetic peptide LC-MS/MS phosphorylation assay that has enabled identification of protein substrates (i.e., clients) for various protein kinases. For example, previous use of a 2100-member (2k) peptide library identified substrates for the extracellular ATP receptor-like kinase, P2K1. Many P2K1 clients were confirmed by additional in vitro and in planta studies, including integrin-linked kinase 4, for which we provide the evidence herein. In addition, we developed a new KiC peptide library containing 8000 (8k) peptides based on phosphorylation sites primarily from Arabidopsis thaliana datasets. The 8k peptides are enriched for sites with conservation in other angiosperm plants, with the paired goals of representing functionally conserved sites and usefulness for screening kinases from diverse plants. Screening the 8k library with the active P2K1 kinase domain identified 177 phosphopeptides, including calcineurin B–like protein and G protein alpha subunit 1, which functions in cellular calcium signaling. We confirmed that P2K1 directly phosphorylates calcineurin B–like protein and G protein alpha subunit 1 through in vitro kinase assays. This expanded 8k KiC assay will be a useful tool for identifying novel substrates across diverse plant protein kinases, ultimately facilitating the exploration of previously undiscovered signaling pathways.
This paper presents NEML2, an open-source, high-performance library developed for constitutive material modeling, designed to support the flexible and modular development of models for complex material behavior. Building on the foundational structure of its predecessor, NEML, the NEML2 library introduces significant improvements, including enhanced vectorization, automatic differentiation, and seamless integration with PyTorch, facilitating the application of machine learning techniques in material simulations. NEML2 provides a C++ backend with Python bindings, enabling users to create custom material models that can be executed efficiently on both CPU and GPU platforms. The library also supports coupling with Multiphysics simulation frameworks like MOOSE, making it suitable for realistic simulations involving coupled physical processes. Rigorous quality assurance through unit and regression testing ensures the reliability of results, while the extensible, user-friendly design encourages collaboration and reproducibility across the scientific community. This paper provides an overview of NEML2’s architecture, core features, and applications, highlighting its impact on accelerating material qualification and advancing computational methods in materials science.
In this work, we show how the combination of soluble non-polar and polar links allows for the preparation of multivariate metal–organic frameworks (MTV MOFs) that exhibit dipolar solid-solution behavior. We prepared a library of PIZOF-2 MOFs with varied concentrations of p -nitroaniline (PNA)-containing moiety embedded within the MTV links. This library forms a partial solid solution up to 30 mol% with input/output composition ratio of 0.536 ± 0.018. MOFs with x > 5 mol% PNA show concentration-dependent hypsochromic dipole–dipole coupling (H-coupling) in the solid-state UV-visible spectra. The MTV library also exhibits a dielectric relaxation event in the broadband dielectric spectra with activation enthalpies and entropies that vary with temperature and PNA content and follow linear Meyer–Neldel compensation relations.
There is a limited availability of plutonium experiments with sensitivity to lead in the ICSBEP (International Handbook of Evaluated Criticality Safety Benchmark Experiments) Handbook. The Jupiter and Jupiter High-240 experiments were performed at the National Criticality Experiments Research Center as a collaborative effort between Los Alamos National Laboratory and the Japan Atomic Energy Agency to assess lead void coefficients in a plutonium-lead system containing weapons- and reactor-grade plutonium, respectively. Concurrent with benchmark development, an intercomparison of calculations using different nuclear data libraries has been performed to assess the usability of the experimental data for nuclear data adjustment in a “softer-that-fast” neutron energy spectrum. Eigenvalue calculations using MCNP with the ENDF/B-VIII.0 and TENDL-2021 nuclear data libraries calculate closest to the benchmark values for Jupiter. Calculations using JENDL-5 and ENDF/B-VIII.1 match best with the Jupiter High-240 values. Lead void worth calculations using the various nuclear data libraries are all within 3σ of their respective measured values. Perturbation studies between ENDF/B-VIII.0 and ENDF/B-VIII.1 demonstrate an approximate increase in calculated eigenvalues for the Jupiter series experiments by ~240 pcm for plutonium (mostly 239 Pu) and ~120 pcm for lead accompanied by a decrease contributed by ~113 pcm for copper and ~13 pcm for stainless steel. Nuclear data sensitivities and uncertainties investigated using Whisper show slightly lower sensitivity to scatter than a lead-reflected plutonium sphere but greater sensitivity to neutron capture. The sensitivities between Jupiter and Jupiter High-240 for lead are very similar for both ENDF/B-VIII.0 and ENDF/B-VIII.1 nuclear data. These benchmarks are more sensitive to neutron capture in lead than other plutonium benchmark experiments and would be useful for both lead and 240 Pu validation. In conclusion, with the high degree of compensating effects between copper, lead, and plutonium cross sections, additional isolated Pb-Pu and Cu-Pu benchmarks would be beneficial in improving these nuclear data.
Estimates of organ-absorbed and committed doses to individuals exposed to radioactive materials via acute inhalation often rely on internal dose coefficients and detector responses from reference human computational models. To achieve more accurate dose assessments to United States Armed Forces service members exposed in-field, computational models with varying morphometric parameters representative of this population are necessary. The International Commission on Radiological Protection (ICRP) Publication 145 provides detailed mesh reference computational phantoms (MRCPs) for adult males and females, with morphometric parameters matched to the 50th percentile. Previously, these phantoms were 2D and 3D scaled to match desired height, mass, and secondary anthropomorphic parameters in the creation of the University of Florida / Memorial Sloan Kettering (UF/MSK) computational phantom library. To achieve body fat percentage targets required for accession into the US Armed Forces, muscle and fat volumes were adjusted accordingly, thus, creating the UF/Department of Defence computational phantom library presented in this study. A comprehensive library of mesh-type computational human phantoms was created, including 57 adult males and 49 adult females with morphometric parameters aligned with United States Armed Forces service members. Phantoms were restricted to a body mass index between 19 and 27.5, with body fat percentages below 26% for males and 36% for females. Specific absorbed fractions were computed for selected source and target combinations, demonstrating how variations in height and body mass influence energy absorption in target regions relative to the ICRP MRCPs. Radiation detector responses were also computed, revealing that higher body masses resulted in decreased registered counts in the detection volume. These findings highlight the importance of incorporating morphometric variability in computational phantoms to achieve more accurate dose assessments and radiation detection responses for United States Armed Forces service members who inhale radioactive materials in-field.
We present ChatBLAS, the first AI-generated and portable Basic Linear Algebra Subprograms (BLAS) library on different CPU/GPU configurations. The purpose of this study is (i) to evaluate the capabilities of current large language models (LLMs) to generate a portable and HPC library for BLAS operations and (ii) to define the fundamental practices and criteria to interact with LLMs for HPC targets to elevate the trustworthiness and performance levels of the AI-generated HPC codes. The generated C/C++ codes must be highly optimized using device-specific solutions to reach high levels of performance. Additionally, these codes are very algorithm-dependent, thereby adding an extra dimension of complexity to this study. We used OpenAI’s LLM ChatGPT and focused on vector-vector BLAS level-1 operations. ChatBLAS can generate functional and correct codes, achieving high-trustworthiness levels, and can compete or even provide better performance against vendor libraries.
This article provides an overview of the 2.0 release of the ArborX library, a performance portable geometric search library based on Kokkos. We describe the major changes in ArborX 2.0 including a new interface for the library to support a wider range of user problems, new search data structures (brute force and distributed), support for user functions to be executed on the results (callbacks), and an expanded set of the supported algorithms (ray tracing and clustering).
The GenDiL library is a collection of C++ software abstractions designed to discretize and solve partial differential equations (PDEs) for high-performance computing (HPC) applications. Its primary focus is on modern C++ generic programming, which helps ensure portability across various hardware architectures. The central idea behind the library is to provide building blocks for numerical algorithms-such as discretization methods and iteration patterns-so that domain experts can focus on the math, rather than the low-level details of hardware or implementation. By defining abstractions for data types, iteration over computational grids, and scheduling of operations, the library isolates the high-level PDE algorithms from the platform-specific optimizations needed to achieve efficient performance.
The Geophysical Monitoring Program Core Seismic Libraries contain a broad array of seismic and waveform analysis libraries useful for a wide range of seismic analysis processes. These include signal processing, travel time calculation, waveform correlation, array processing, geometry and geodesy, and plotting libraries.
This document describes a standard library plant controller model to interface with the grid-forming hybrid control inverter-based resource (IBR) model. The initial version of model specification was jointly developed by Pacific Northwest National Laboratory (PNNL), Tesla Energy, and EPRI, and it was revised multiple times later to incorporate suggestions from WECC MVS members. Tesla Energy provided main control algorithms to support the development of this model specification. This standard library model is developed to help the utility industry better understand the GFM technology. The model could be used to represent equipment for long-term planning studies where vendor-specific models are not available. As equipment matures and improves, standard library models will be updated to capture the new functionalities of GFMs. It is not intended that these models will always remain representative of all future GFM technologies.
Visolis is developing a commercial process for the bioproduction of a chemical intermediate, towards the derivative production of a portfolio of bio-based chemicals with large application potential, from drop-in commodity chemicals, to innovative specialty chemical offerings, to materials for multiple end markets and industries, which will ultimately benefit consumers and the public. Visolis already has several variants of a microbe that produce the chemical intermediate at distinct levels (i.e. high, medium, and low). They are currently pursuing transcriptomics analysis for some of these strains, towards a better understanding of the biology behind what makes certain strains perform better than others. There exist genome-scale library approaches for the microbe that could be used to screen gene disruption, overexpression, or repression candidates for perturbations to the production of the chemical intermediate. These approaches often reveal opportunities for further production improvement that are not otherwise accessible using hypothesis-driven metabolic engineering approaches. However, Visolis, while it could generate or procure such genome-scale libraries, does not have the automated strain engineering workflows required to screen thousands of variants, obtaining a production phenotype and a genotype for each. The purpose of this collaboration is to use LBNL and SNL capabilities to enable Visolis to effectively screen thousands of genome-scale library strain variants for phenotype/genotype relationships that will complement Visolis’ transcriptomic investigations.
A computerized library acquisition system developed for control of informational materials acquired at NASA Ames Research Center is described. The system monitors the acquisition of both library and individual researchers' orders and supplies detailed financial, statistical, and bibliographical information. Applicability for other libraries and the future availability of the program is discussed.
ODIN/RLV is a digital computing system for the synthesis and optimization of reusable launch vehicle preliminary designs. The system consists of a library of technology modules in the form of independent computer programs and an executive program, ODINEX, which operates on the technology modules. The technology module library contains programs for estimating all major military flight vehicle system characteristics, for example, geometry, aerodynamics, economics, propulsion, inertia and volumetric properties, trajectories and missions, steady state aeroelasticity and flutter, and stability and control. A general system optimization module, a computer graphics module, and a program precompiler are available as user aids in the ODIN/RLV program technology module library.
Subcritical assemblies offer valuable training capabilities in nuclear criticality safety (NCS) for individuals handling fissile material. At Oak Ridge National Laboratory(ORNL), the Oak Ridge Subcritical Assembly (ORSA), a new experimental facility, is being established to provide hands-on training for the Nuclear Criticality Safety Program (NCSP).It is essential to accurately determine the neutron multiplication factor (keff) to ensure that ORSA remains subcritical and safe during operations. This study investigated the sensitivity of keff to variations across Evaluated Nuclear Data File (ENDF/B) libraries, consisting of ENDF/B-VII.1, ENDF/B-VIII.0, and ENDF/B-VIII.1. The analysis was conducted using the CSAS6 sequence in the SCALE-6.3 code system. Individual isotopes in the ORSA model were replaced one at a time with ENDF/B-VII.1 as the base library and changing to ENDF/B-VIII.0or ENDF/B-VIII.1. The results demonstrated that the changes in keffof the nuclides associated with the ORSA model were mostly within the uncertainty of the base model (~24 pcm), except for primary nuclides like Uranium-235and H-poly with few other nuclides. The relative delta keff values of Uranium-235 and H-poly, expressed in pcm, were +280 and -212 in ENDF/B-VIII.0 and +332 and -275 in ENDF/B-VIII.1, respectively, which were notable changes in reactivity. These results demonstrated that ORSA was largely insensitive to variations across these nuclear data libraries.