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DOE OSTI2025

Demonstrating Hierarchical System Development With the Common Community Physics Package Single‐Column Model: A Case Study Over the Southern Great Plains

This study demonstrates a specific application of the hierarchical system development (HSD) approach to investigate, analyze, and attribute model issues within the Unified Forecast System (UFS), with a focus on process isolation. By evaluating a non‐precipitating, shallow cumulus case at the Atmospheric Radiation Measurement Southern Great Plains site in the UFS global forecast against the observation, the investigation identifies a warmer and deeper daytime convective planetary boundary layer (PBL) and misrepresented nocturnal PBL transition. Hypothesis testing, which employs the Common Community Physics Package (CCPP) single‐column model (SCM) and uses the same physics as the UFS global model, confirms that these issues are attributed to the model physics and initialization. Specifically, misrepresented PBL processes are linked to problematic surface condition and a lack of cloud formation, which may stem from deficiencies in PBL and cloud microphysics parameterizations and their interactions. The UFS initial condition contributes to an earlier, excessively collapsed daytime convective boundary layer and a lack of decoupling between the stable boundary layer and residual layer late in the afternoon. This work introduces an avenue for the community to engage with the application of HSD, along with the CCPP and CCPP SCM, to understand the interplay of model physics, disentangle the roles of model components, as well as facilitate model and forecast improvement.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

System and method for engineered ceramic packages for use in fluid treatment technologies

The present disclosure relates to a method for making a ceramic mini-tube configured for use in a fluid modification system. The method involves using an electrospinning system to receive a quantity of precursor solution. The electrospinning system creates an electric field which causes the precursor solution, when emitted, to be stretched into a fiber jet. The fiber jet is deposited on a collector resulting in a fiber mat. The fiber mat is removed from the collector, wherein the fiber mat is formed into a shape. The fiber mat is further processed so that the fiber mat retains a desired shape. A heat treatment operation is then performed to convert the fiber mat into a ceramic structure having the desired shape.

Kelly, James Patrick↗

DOE OSTI2022

Implementation of real‐time TDDFT for periodic systems in the open‐source PySCF software package

Abstract We present a new implementation of real‐time time‐dependent density functional theory (RT‐TDDFT) for calculating excited‐state dynamics of periodic systems in the open‐source Python‐based PySCF software package. Our implementation uses Gaussian basis functions in a velocity gauge formalism and can be applied to periodic surfaces, condensed‐phase, and molecular systems. As representative benchmark applications, we present optical absorption calculations of various molecular and bulk systems and a real‐time simulation of field‐induced dynamics of a (ZnO) 4 molecular cluster on a periodic graphene sheet. We present representative calculations on optical response of solids to infinitesimal external fields as well as real‐time charge‐transfer dynamics induced by strong pulsed laser fields. Due to the widespread use of the Python language, our RT‐TDDFT implementation can be easily modified and provides a new capability in the PySCF code for real‐time excited‐state calculations of chemical and material systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Earth System Model Aerosol–Cloud Diagnostics (ESMAC Diags) package, version 2: assessing aerosols, clouds, and aerosol–cloud interactions via field campaign and long-term observations

Abstract. Poor representations of aerosols, clouds, and aerosol–cloud interactions (ACIs) in Earth system models (ESMs) have long been the largest uncertainties in predicting global climate change. Huge efforts have been made to improve the representation of these processes in ESMs, and the key to these efforts is the evaluation of ESM simulations with observations. Most well-established ESM diagnostics packages focus on the climatological features; however, they lack process-level understanding and representations of aerosols, clouds, and ACIs. In this study, we developed the Earth System Model Aerosol–Cloud Diagnostics (ESMAC Diags) package to facilitate the routine evaluation of aerosols, clouds, and ACIs simulated the Energy Exascale Earth System Model (E3SM) from the US Department of Energy (DOE). This paper documents its version 2 functionality (ESMAC Diags v2), which has substantial updates compared with version 1 (Tang et al., 2022a). The simulated aerosol and cloud properties have been extensively compared with in situ and remote-sensing measurements from aircraft, ship, surface, and satellite platforms in ESMAC Diags v2. It currently includes six field campaigns and two permanent sites covering four geographical regions: the eastern North Atlantic, the central US, the northeastern Pacific, and the Southern Ocean. These regions produce frequent liquid- or mixed-phase clouds, with extensive measurements available from the DOE Atmospheric Radiation Measurement user facility and other agencies. ESMAC Diags v2 generates various types of single-variable and multivariable diagnostics, including percentiles, histograms, joint histograms, and heatmaps, to evaluate the model representation of aerosols, clouds, and ACIs. Select examples highlighting the capabilities of ESMAC Diags are shown using E3SM version 2 (E3SMv2). In general, E3SMv2 can reasonably reproduce many observed aerosol and cloud properties, with biases in some variables such as aerosol particle and cloud droplet sizes and number concentrations. The coupling of aerosol and cloud number concentrations may be too strong in E3SMv2, possibly indicating a bias in processes that control aerosol activation. Furthermore, the liquid water path response to a perturbed cloud droplet number concentration behaves differently in E3SMv2 and observations, which warrants further study to improve the cloud microphysics parameterizations in E3SMv2.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Challenges and Opportunities for HVAC + Phase Change Material Thermal Energy Storage in Buildings

Phase-change material (PCM) thermal-energy storage (TES) integrated with HVAC and domestic hot water (DHW) can shift a large share of building thermal loads. By flattening and shifting loads, PCM TES reduces peak electricity use, eases stress on local and grid infrastructure, and lowers costs. It can also defer costly upgrades to service panels, distribution, and transmission. Higher energy density relative to chilled or hot water storage makes PCM TES practical for small, space limited, and retrofit projects, while packaged HVAC-integrated systems expand cost-effective load shifting to commercial buildings that previously lacked options. Despite this promise, deployment faces barriers. This paper presents challenges, opportunities, and lessons learned from lab and field integrations of PCM TES with packaged HVAC systems. Key challenges include misalignment between default heat pump controls tuned for direct-to-load operation and TES charge/discharge objectives, PCM properties that diverge from manufacturer claims and evolve with cycling, and high integration and deployment costs with off-the-shelf products. These studies underscore the need for factory built, integrated systems that arrive as prepackaged modules with proven controls, reducing design and installation effort and delivering predictable performance across projects. The paper outlines steps to enable viable and scalable PCM TES HVAC and DHW systems, including 1) validated methods that can be used to characterize PCM properties and TES system performance, 2) supervisory controls that optimize charge/discharge scheduling, and 3) factory integrated packaging that eliminates bespoke field engineering.

Dutton, Spencer↗

DOE OSTI2020

bifacial_radiance: a python package for modeling bifacial solar photovoltaic systems

bifacial_radiance is a national-laboratory-developed, community-supported, open-source toolkit that provides a set of functions and classes for simulating the performance of bifacial photovoltaic (PV) systems. (Bifacial PV modules collect light on the front as well as the rear side.) bifacial_radiance automates calculations of PV system layout and performance to use along with the popular ray-tracing software tool RADIANCE (Ward, 1994). Specific algorithms include design and layout of PV modules, reflective ground surfaces, shading obstructions, and irradiance calculations throughout the system, among others. bifacial_radiance is an important component of a growing ecosystem of open-source tools for solar energy (William F Holmgren et al., 2018).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Reinforcement Learning for Distribution Grid Optimization (PyCIGAR) v0.1

PyCIGAR is a python software package that merges off-the-shelf reinforcement learning libraries (RLLib and Ray) with electric power distribution system simulation tools (OpenDSS and a custom power flow solver built by LBL). PyCIGAR enables the training of neural networks to optimize the behavior of different components in the electric distribution grid, such as control systems in photovoltaic rooftop solar inverters and electric battery storage systems. The software package has been used to train neural networks to update settings in photovoltaic rooftop solar inverter control systems to mitigate cyber attacks on other solar photovoltaic rooftop devices.

Arnold, Daniel↗

DOE OSTI2020

Systems biology markup language (SBML) level 3 package: multistate, multicomponent and multicompartment species, version 1, release 2

Rule-based modeling is an approach that permits constructing reaction networks based on the specification of rules for molecular interactions and transformations. These rules can encompass details such as the interacting sub-molecular domains and the states and binding status of the involved components. Conceptually, fine-grained spatial information such as locations can also be provided. Through “wildcards” representing component states, entire families of molecule complexes sharing certain properties can be specified as patterns. This can significantly simplify the definition of models involving species with multiple components, multiple states, and multiple compartments. The systems biology markup language (SBML) Level 3 Multi Package Version 1 extends the SBML Level 3 Version 1 core with the “type” concept in the Species and Compartment classes. Therefore, reaction rules may contain species that can be patterns and exist in multiple locations. Multiple software tools such as Simmune and BioNetGen support this standard that thus also becomes a medium for exchanging rule-based models. This document provides the specification for Release 2 of Version 1 of the SBML Level 3 Multi package. No design changes have been made to the description of models between Release 1 and Release 2; changes are restricted to the correction of errata and the addition of clarifications.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Modeling receiver flux of commercial power tower concentrating solar power plants using ray tracing: a round-robin comparison of SolTrace, Solstice, and TieSOL

This study presents a multi-stage, cross-validation comparison of three software packages for Monte Carlo ray tracing (MCRT) applied to central tower concentrating solar power (CSP) systems. The three packages evaluated are: (1) SolTrace, an open-source tool developed by the National Renewable Energy Laboratory (NREL); (2) Solstice, an open-source program created by CNRS-PROMES and Meso-Star, with enhancements for CSP applications (called solsticepy) from the Australian National University; and (3) TieSOL, a commercial software developed by Tietronix. This investigation extends previous ray tracing comparisons by incorporating models of multi-facet heliostats within a commercial-scale solar field, taking into account zoned focal lengths and canting configurations. Receiver flux distributions were compared across the tools using a series of case studies, including single-heliostat scenarios, isolated blocking situations, and comprehensive full-field simulations. The case studies were designed to diagnose differences across the models at varying levels of complexity, and to identify and resolve discrepancies as additional parameters were introduced. Key factors examined in the analysis include sun positions, heliostat location, facet and canting focus, and aimpoint strategies. The comparison aims to improve the accuracy and reliability of these tools while providing benchmark cases for validating future optical modeling tools.

14 SOLAR ENERGY↗

DOE OSTI2024

InfraSys (Infrastructure Systems) [SWR-24-42]

This package implements a data store for components and time series in support of Python-based modeling packages. While it is designed to support teams modeling transmission and distribution systems for electrical grids, it can be used by any package that needs to store components (e.g., generators and buses) that have quantities (e.g., power and voltage) which may vary over time. The package was inspired by InfrastructureSystems.jl (https://github.com/NREL-Sienna/InfrastructureSystems.jl).

Thom, Daniel↗

DOE OSTI2020

A fully unprivileged CernVM-FS

The CernVM File System provides the software and container distribution backbone for most High Energy and Nuclear Physics experiments. It is implemented as a file system in user-space (Fuse) module, which permits its execution without any elevated privileges. Yet, mounting the file system in the first place is handled by a privileged suid helper program that is installed by the Fuse package on most systems. The privileged nature of the mount system call is a serious hindrance to running CernVM-FS on opportunistic resource and supercomputers. Fortunately, recent developments in the Linux kernel and in the Fuse user-space libraries enabled fully unprivileged mounting for Fuse file systems (as of RHEL 8), or at least outsourcing the privileged mount system call to a custom, external process. This opens the door to several, very appealing new ways to use CernVM-FS, such as a generally usable “super pilot” consisting of the pilot code bundled with Singularity and CernVM-FS, or the on-demand instantiation of unprivileged, ephemeral containers to publish new CernVM-FS content from anywhere. In this contribution, we discuss the integration of these new Linux features with CernVM-FS and show some of its most promising, new applications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

NESSi : The N on- E quilibrium S ystems S imulation package

The nonequilibrium dynamics of correlated many-particle systems is of interest in connection with pump–probe experiments on molecular systems and solids, as well as theoretical investigations of transport properties and relaxation processes. Nonequilibrium Green’s functions are a powerful tool to study interaction effects in quantum many-particle systems out of equilibrium, and to extract physically relevant information for the interpretation of experiments. Here, we present the open-source software package NESSi (The Non-Equilibrium Systems Simulation package) which allows to perform many-body dynamics simulations based on Green’s functions on the L-shaped Kadanoff–Baym contour. NESSi contains the library libcntr which implements tools for basic operations on these nonequilibrium Green’s functions, for constructing Feynman diagrams, and for the solution of integral and integro-differential equations involving contour Green’s functions. The library employs a discretization of the Kadanoff–Baym contour into time points and a high-order implementation of integration routines. The total integrated error scales up to $\mathcal{O}(N^{-7})$, which is important since the numerical effort increases at least cubically with the simulation time. A distributed-memory parallelization over reciprocal space allows large-scale simulations of lattice systems. We provide a collection of example programs ranging from dynamics in simple two-level systems to problems relevant in contemporary condensed matter physics, including Hubbard clusters and Hubbard or Holstein lattice models. The libcntr library is the basis of a follow-up software package for nonequilibrium dynamical mean-field theory calculations based on strong-coupling perturbative impurity solvers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

OT Emulation Data Broker

The OT Emulation Data Broker system allows Simulink models to be connected to an emulated control system network. The package includes a Simulink S-Function that allows communication to the data broker via inter process communication; a data broker, which orchestrates communication between the emulated control system network and the simulation; an endpoint, which facilitates communication between the data broker and PLC's on the control network using ModBus/TCP; and an example PLC structured text files that work with OpenPLC, an open source emulated PLC. 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. SAND2021-11479 O

Hahn, Andrew↗

DOE OSTI2021

OT Emulation Data Broker v.2.0

SAND2021-11479 O The OT Emulation Data Broker system allows Simulink models to be connected to an emulated control system network. The package includes a Simulink S-Function that allows communication to the data broker via inter process communication; a data broker, which orchestrates communication between the emulated control system network and the simulation; an endpoint, which facilitates communication between the data broker and PLC's on the control network using ModBus/TCP; and an example PLC structured text files that work with OpenPLC, an open source emulated PLC. 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.

Hahn, Andrew↗

DOE OSTI2026

Denudation, solute export, landscape evolution modeling, and geographic information system data for the East River watershed, Colorado, USA (2020-2024)

This data package contains geographic information system (GIS) layers and tabular datasets associated with the study of lithologic controls on denudation, solute export, carbon-scaling relationships, and transient landscape evolution in the East River watershed near Crested Butte, Colorado, USA. The package includes GIS layers used to produce the Figure 2 map, including drainage, hillshade, lithology, sample locations, and basin polygons, together with comma-separated value (CSV) tables and matching CSV data dictionaries. One group of tables reports sample-level and catchment-level information for river-sediment samples analyzed for in situ-produced cosmogenic beryllium-10 (10Be), including sample names, outlet elevations, geographic coordinates, upstream drainage area, rock-type classes, production-rate scaling scheme, analyzed nuclide, catchment-averaged denudation rates, and associated lower and upper analytical uncertainties. Sample and catchment attributes provide the basis for comparing denudation rates across intrusive, shale, sedimentary, and mixed-lithology settings. A second group of tables reports supporting information for landscape-evolution modeling and the mapped geologic framework of the study area. Included files list parameter values and definitions for the two-phase landscape-evolution simulations, summarize full-domain model erosion fluxes and topographic metrics for different simulation configurations, provide a fixed-area carbon-model scaling table, and summarize mapped geologic units within the East River study domain, including geologic code, formation name, lithologic description, mapped area, and lithologic class grouping. Model outputs and geologic summaries support interpretation of transient landscape behavior and its relation to the mapped distribution of shale, intrusive, sedimentary, and surficial units. A third group of tables reports hydrologic and hydrochemical information used to quantify dissolved export from the watershed. Included files provide site-level values for drainage area, mean annual solute export, standard error of annual export, area-normalized solute yield, and equivalent weathering rate for five East River monitoring sites, along with metadata describing the number, sampling cadence, and date range of discharge records and partial and full total dissolved solids observations used in the solute-yield analyses. The package also contains a supplementary daily ion-load time series with daily mean discharge, discharge observation counts, dissolved concentrations, and daily loads for calcium, magnesium, sodium, potassium, chloride, sulfate, nitrate, fluoride, dissolved silica, charge-balance bicarbonate, and total dissolved solids. The package contains GIS files, comma-separated value files (.csv), CSV data dictionaries, a file-level metadata table, a package-tree text file, and a readme text file.

10Be↗

DOE OSTI2023

Flexible and Effective Object Tiering for Heterogeneous Memory Systems

Kammerdiener, Brandon↗

DOE OSTI2025

Flexible and Effective Object Tiering for Heterogeneous Memory Systems

Computing platforms that package multiple types of memory, each with their own performance characteristics, are quickly becoming mainstream. To operate efficiently, heterogeneous memory architectures require new data management solutions that are able to match the needs of each application with an appropriate type of memory. As the primary generators of memory usage, applications create a great deal of information that can be useful for guiding memory management, but the community still lacks tools to collect, organize, and leverage this information effectively. To address this gap, this work introduces a novel software framework that collects and analyzes object-level information to guide memory tiering. The framework includes tools to monitor the capacity and usage of individual data objects, routines that aggregate and convert this information into tier recommendations for the host platform, and mechanisms to enforce these recommendations according to user-selected policies. Moreover, the developed tools and techniques are fully automatic, work on standard Linux systems, and do not require modification or recompilation of existing software. Using this framework, this study evaluates and compares the impact of a variety of design choices for memory tiering, including different policies for prioritizing objects for the fast memory tier as well as the frequency and timing of migration events. In conclusion, the results, collected on a modern Intel platform with conventional DDR4 SDRAM as well as Intel Optane NVRAM, show that guiding data tiering with object-level information can enable significant performance and efficiency benefits compared with standard hardware- and software-directed data-tiering strategies for a diverse set of memory-intensive workloads.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

An approach for spent nuclear fuel containment integrity verification using gas tagging

Verification of containment integrity is required for spent nuclear fuel (SNF) managed by the commercial nuclear industry and U.S. Department of Energy (DOE), especially after extended storage. Certain SNF storage systems, such as the DOE road-ready dry storage system, hold several packaged containments within a welded over-canister. These packaged containments are called Department of Energy Standard Canisters (DOESCs). DOESC leakage identification is challenging because their containment boundary cannot be accessed for testing and their contents (i.e., SNF and fill gas) are often similar. There are concerns that this could result in costly characterization and repackaging operations of DOE road-ready dry storage systems if compromised DOESCs are suspected. Here, to address these concerns, this paper presents an approach for applying a gas tagging process using xenon to uniquely identify compromised inaccessible containments following extended storage. The containments considered for this application are seven DOESCs, each packaged within a single over-canister. Two different SNF loading configurations from the Advanced Test Reactor and Fort Saint Vrain nuclear power plant are considered. These configurations are used to represent research reactor aluminum-clad spent nuclear fuel (ASNF) and TRi-structural ISOtropic (TRISO) SNF types. Results for this application show that for ASNF and TRISO type fuels for which the selected fuels are representative, the volume of taggant required at loading is determined primarily by the lower detection limit and leak rate of taggant from a compromised DOESC, rather than the amount of fission-generated xenon in the loaded fuel. While the application presented is suited for larger leaks, smaller leaks could be detected by modifying certain design parameters. This gas tagging approach can also be applied to other DOE containments and advanced reactor SNF storage systems.

07 - ISOTOPES AND RADIATION SOURCES↗