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DOE OSTI2024

nrelWattileExt (SkySpark Wattile Extension) [SWR-24-73]

The NREL Wattile extension, nrelWattileExt, provides an interface between SkySpark, an energy management and analytics software, and Wattile, an NREL-developed Python package for probabilistic prediction of building energy consumption. Wattile models predict discrete quantiles of the probability distribution of a target quantity (typically energy consumption) using the historical time series data from one or more predictors (typically weather data). Within SkySpark, predictions from Wattile models can be used for measurement & verification of building performance, detection of energy anomalies, and fault detection. Related to: https://github.com/NREL/Wattile

Frank, Stephen↗

DOE OSTI2026

Berkeley eXtensible Environment (BXE) v3

The Berkeley eXtensible Environment (BXE) provides a cloud environment for hardware designers and computer architects to design, build, and simulate their custom architectures on an on-premises FPGA cluster. Utilizing the Chipyard, MoSAIC, and FireSim frameworks, users are provided an environment where they can assemble SoC designs from an existing library of components or import their own source code. Once their designs are ready, they can utilize the FireSim framework provided by BXE to deploy and simulate their designs on the FPGA. Users aren't limited to a single FPGA; they can deploy multiple instances across multiple FPGAs, acting like a rack of servers, or partition their large design across multiple FPGAs, ganging multiple FPGAs into a single simulated system.

Fatollahi-Fard, Farzin↗

DOE OSTI2014

Isopycnal Eddy Diffusivities and Critical Layers in the Kuroshio Extension from an Eddying Ocean Model

High spatial resolution isopycnal diffusivities are estimated in the Kuroshio Extension (KE) region (28°–40°N, 120°–190°E) from a global 1/10° Parallel Ocean Program (POP) simulation. The numerical float tracks are binned using a clustering approach. The number of tracks in each bin is thus roughly the same leading to diffusivity estimates that converge better than those in bins defined by a regular geographic grid. Cross-stream diffusivities are elevated in the southern recirculation gyre region, near topographic obstacles and downstream in the KE jet, where the flow has weakened. Along-stream diffusivities, which are much larger than cross-stream diffusivities, correlate well with the magnitudes of eddy velocity. The KE jet suppresses cross-stream mixing only in some longitude ranges. This study estimates the critical layer depth both from linear local baroclinic instability analysis and from eddy phase speeds in the POP model using the Radon transform. The latter is a better predictor of large mixing length in the cross-stream direction. Critical layer theory is most applicable in the intense jet regions away from topography.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2014

Reduced evolutionary rates in HIV-1 reveal extensive latency periods among replicating lineages

Background HIV-1 can persist for the duration of a patient's life due in part to its ability to hide from the immune system, and from antiretroviral drugs, in long-lived latent reservoirs. Latent forms of HIV-1 may also be disproportionally involved in transmission. Thus, it is important to detect and quantify latency in the HIV-1 life cycle. Results We developed a novel molecular clock–based phylogenetic tool to investigate the prevalence of HIV-1 lineages that have experienced latency. The method removes alternative sources that may affect evolutionary rates, such as hypermutation, recombination, and selection, to reveal the contribution of generation-time effects caused by latency. Our method was able to recover latent lineages with high specificity and sensitivity, and low false discovery rates, even on relatively short branches on simulated phylogenies. Applying the tool to HIV-1 sequences from 26 patients, we show that the majority of phylogenetic lineages have been affected by generation-time effects in every patient type, whether untreated, elite controller, or under effective or failing treatment. Furthermore, we discovered extensive effects of latency in sequence data ( gag, pol , and env ) from reservoirs as well as in the replicating plasma population. To better understand our phylogenetic findings, we developed a dynamic model of virus-host interactions to investigate the proportion of lineages in the actively replicating population that have ever been latent. Assuming neutral evolution, our dynamic modeling showed that under most parameter conditions, it is possible for a few activated latent viruses to propagate so that in time, most HIV-1 lineages will have been latent at some time in their past. Conclusions These results suggest that cycling in and out of latency plays a major role in the evolution of HIV-1. Thus, no aspect of HIV-1 evolution can be fully understood without considering latency - including treatment, drug resistance, immune evasion, transmission, and pathogenesis.

Virology↗

DOE OSTI2020

BinaryCIF and CIFTools—Lightweight, efficient and extensible macromolecular data management

3D macromolecular structural data is growing ever more complex and plentiful in the wake of substantive advances in experimental and computational structure determination methods including macromolecular crystallography, cryo-electron microscopy, and integrative methods. Efficient means of working with 3D macromolecular structural data for archiving, analyses, and visualization are central to facilitating interoperability and reusability in compliance with the FAIR Principles. We address two challenges posed by growth in data size and complexity. First, data size is reduced by bespoke compression techniques. Second, complexity is managed through improved software tooling and fully leveraging available data dictionary schemas. To this end, we introduce BinaryCIF, a serialization of Crystallographic Information File (CIF) format files that maintains full compatibility to related data schemas, such as PDBx/mmCIF, while reducing file sizes by more than a factor of two versus gzip compressed CIF files. Moreover, for the largest structures, BinaryCIF provides even better compression—factor ten and four versus CIF files and gzipped CIF files, respectively. Herein, we describe CIFTools, a set of libraries in Java and TypeScript for generic and typed handling of CIF and BinaryCIF files. Together, BinaryCIF and CIFTools enable lightweight, efficient, and extensible handling of 3D macromolecular structural data.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2014

Analysis of Global Gene Expression in Brachypodium distachyon Reveals Extensive Network Plasticity in Response to Abiotic Stress

Brachypodium distachyon is a close relative of many important cereal crops. Abiotic stress tolerance has a significant impact on productivity of agriculturally important food and feedstock crops. Analysis of the transcriptome of Brachypodium after chilling, high-salinity, drought, and heat stresses revealed diverse differential expression of many transcripts. Weighted Gene Co-Expression Network Analysis revealed 22 distinct gene modules with specific profiles of expression under each stress. Promoter analysis implicated short DNA sequences directly upstream of module members in the regulation of 21 of 22 modules. Functional analysis of module members revealed enrichment in functional terms for 10 of 22 network modules. Analysis of condition-specific correlations between differentially expressed gene pairs revealed extensive plasticity in the expression relationships of gene pairs. Photosynthesis, cell cycle, and cell wall expression modules were down-regulated by all abiotic stresses. Modules which were up-regulated by each abiotic stress fell into diverse and unique gene ontology GO categories. This study provides genomics resources and improves our understanding of abiotic stress responses of Brachypodium.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Extensions of BLUP Models for Genomic Prediction in Heterogeneous Populations: Application in a Diverse Switchgrass Sample

Genomic prediction is a useful tool to accelerate genetic gain in selection using DNA marker information. However, this technology typically relies on standard prediction procedures, such as genomic BLUP, that are not designed to accommodate population heterogeneity resulting from differences in marker effects across populations. In this study, we assayed different prediction procedures to capture marker-by-population interactions in genomic prediction models. Prediction procedures included genomic BLUP and two kernel-based extensions of genomic BLUP which explicitly accounted for population heterogeneity. To model population heterogeneity, dissemblance between populations was either depicted by a unique coefficient (as previously reported), or a more flexible function of genetic distance between populations (proposed herein). Models under investigation were applied in a diverse switchgrass sample under two validation schemes: whole-sample calibration, where all individuals except selection candidates are included in the calibration set, and cross-population calibration, where the target population is entirely excluded from the calibration set. First, we showed that using fixed effects, from principal components or putative population groups, appeared detrimental to prediction accuracy, especially in cross-population calibration. Then we showed that modelling population heterogeneity by our proposed procedure resulted in highly significant improvements in model fit. In such cases, gains in accuracy were often positive. These results suggest that population heterogeneity may be parsimoniously captured by kernel methods. However, in cases where improvement in model fit by our proposed procedure is null-to-moderate, ignoring heterogeneity should probably be preferred due to the robustness and simplicity of the standard genomic BLUP model.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2018

Web Extensible Display Manager

Jefferson Lab's Web Extensible Display Manager (WEDM) allows staff to access EDM control system screens from a web browser in remote offices and from mobile devices. Native browser technologies are leveraged to avoid installing and managing software on remote clients such as browser plugins, tunnel applications, or an EDM environment. Since standard network ports are used firewall exceptions are minimized. To avoid security concerns from remote users modifying a control system, WEDM exposes read-only access and basic web authentication can be used to further restrict access. Updates of monitored EPICS channels are delivered via a Web Socket using a web gateway. The software translates EDM description files (denoted with the edl suffix) to HTML with Scalable Vector Graphics (SVG) following the EDM's edl file vector drawing rules to create faithful screen renderings. The WEDM server parses edl files and creates the HTML equivalent in real-time allowing existing screens to work without modification. Alternatively, the familiar drag and drop EDM screen creation tool can be used to create optimized screens sized specifically for smart phones and then rendered by WEDM.

Slominski, Ryan↗

DOE OSTI2023

CMakePPLang: An object-oriented extension to CMake

CMakePPLang is an object-oriented extension to the CMake language written entirely using the original CMake language, with the goal of making projects built on CMake easier to create and maintain. That said, CMakePPLang has different coding practices, paradigms, and standards than the original CMake language, much in the same way that C++ coding differs from C coding despite some level of interoperability. Currently, CMakePPLang is used within the CMakePP organization as the foundation for two in-progress projects: CMakeTest and CMaize. CMakeTest provides a solution for unit testing CMake and CMakePPLang code. CMaize is a CMake tool to simplify interoperability between projects and writing their build systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2013

A Scalable and Extensible Earth System Model for Climate Change Science

The objective of this award was to build a scalable and extensible Earth System Model that can be used to study climate change science. That objective has been achieved with the public release of the Community Earth System Model, version 1 (CESM1). In particular, the development of the CESM1 atmospheric chemistry component was substantially funded by this award, as was the development of the significantly improved coupler component. The CESM1 allows new climate change science in areas such as future air quality in very large cities, the effects of recovery of the southern hemisphere ozone hole, and effects of runoff from ice melt in the Greenland and Antarctic ice sheets. Results from a whole series of future climate projections using the CESM1 are also freely available via the web from the CMIP5 archive at the Lawrence Livermore National Laboratory. Many research papers using these results have now been published, and will form part of the 5 th Assessment Report of the United Nations Intergovernmental Panel on Climate Change, which is to be published late in 2013.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2013

The Impact Of The MCU Life Extension Solvent On Sludge Batch 8 Projected Operating Windows

As a part of the Actinide Removal Process (ARP)/Modular Caustic Side Solvent Extraction Unit (MCU) Life Extension Project, a next generation solvent (NGS) and a new strip acid will be deployed. The strip acid will be changed from dilute nitric acid to dilute boric acid (0.01 M). Because of these changes, experimental testing or evaluations with the next generation solvent are required to determine the impact of these changes (if any) to Chemical Process Cell (CPC) activities, glass formulation strategies, and melter operations at the Defense Waste Processing Facility (DWPF). The introduction of the dilute (0.01 M) boric acid stream into the DWPF flowsheet has a potential impact on glass formulation and frit development efforts since B 2 O 3 is a major oxide in frits developed for DWPF. Prior knowledge of this stream can be accounted for during frit development efforts but that was not the case for Sludge Batch 8 (SB8). Frit 803 has already been recommended and procured for SB8 processing; altering the frit to account for the incoming boron from the strip effluent (SE) is not an option for SB8. Therefore, the operational robustness of Frit 803 to the introduction of SE including its compositional tolerances (i.e., up to 0.0125M boric acid) is of interest and was the focus of this study. The primary question to be addressed in the current study was: What is the impact (if any) on the projected operating windows for the Frit 803 - SB8 flowsheet to additions of B 2 O 3 from the SE in the Sludge Receipt and Adjustment Tank (SRAT)? More specifically, will Frit 803 be robust to the potential compositional changes occurring in the SRAT due to sludge variation, varying additions of ARP and/or the introduction of SE by providing access to waste loadings (WLs) of interest to DWPF? The Measurement Acceptability Region (MAR) results indicate there is very little, if any, impact on the projected operating windows for the Frit 803 - SB8 system regardless of the presence or absence of ARP and SE (up to 2 wt% B 2 O 3 contained in the SRAT and up to 2000 gallons of ARP). It should be noted that 0.95 wt% B 2 O 3 is the nominal projected concentration in the SRAT based on a 0.0125M boric acid flowsheet with 70,000 liters of SE being added to the SRAT.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2013

Extension Model: Diamond Phenolic EOS

The procedure for performing an equation of state extension is purely based on the simple assertion that one can break the standard equation of state (EOS) into a three component free energy. The three components are made of a cold curve, ion thermal, and electron thermal part. Assuming that the standard products EOS does not contain an electron thermal component, we only need to extract the cold curve and ion component. The following is a description on how I extracted the two components and extended the tables over the full SESAME density and temperature grids while preserving the limited range table.

36 MATERIALS SCIENCE↗

DOE OSTI2013

The Impact Of The MCU Life Extension Solvent On Sludge Batch 8 Projected Operating Windows

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2013

PHENIX Muon Piston Calorimeter (MPC) APD and Prototype MPC Extension (MPC-EX) Tests

This is a technical scope of work (TSW) between the Fermi National Accelerator Laboratory (Fermilab) and the experimenters of Muon Piston Calorimeter Extension (MPC-EX) Collaboration who have committed to participate in beam tests to be carried out during the 2013- 2014 Fermilab Test Beam Facility program.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2014

Mechanical Analysis of W78/88-1 Life Extension Program Warhead Design Options

Life Extension Program (LEP) is a program to repair/replace components of nuclear weapons to ensure the ability to meet military requirements. The W78/88-1 LEP encompasses the modernization of two major nuclear weapon reentry systems into an interoperable warhead. Several design concepts exist to provide different options for robust safety and security themes, maximum non-nuclear commonality, and cost. Simulation is one capability used to evaluate the mechanical performance of the designs in various operational environments, plan for system and component qualification efforts, and provide insight into the survivability of the warhead in environments that are not currently testable. The simulation efforts use several Sandia-developed tools through the Advanced Simulation and Computing program, including Cubit for mesh generation, the DART Model Manager, SIERRA codes running on the HPC TLCC2 platforms, DAKOTA, and ParaView. Several programmatic objectives were met using the simulation capability including: (1) providing early environmental specification estimates that may be used by component designers to understand the severity of the loads their components will need to survive, (2) providing guidance for load levels and configurations for subassembly tests intended to represent operational environments, and (3) recommending design options including modified geometry and material properties. These objectives were accomplished through regular interactions with component, system, and test engineers while using the laboratory's computational infrastructure to effectively perform ensembles of simulations. Because NNSA has decided to defer the LEP program, simulation results are being documented and models are being archived for future reference. However, some advanced and exploratory efforts will continue to mature key technologies, using the results from these and ongoing simulations for design insights, test planning, and model validation.

42 ENGINEERING↗

DOE OSTI2013

Project Milestone. Analysis of Range Extension Techniques for Battery Electric Vehicles

This report documents completion of the July 2013 milestone as part of NREL’s Vehicle Technologies Annual Operating Plan with the U.S. Department of Energy. The objective was to perform analysis on range extension techniques for battery electric vehicles (BEVs). This work represents a significant advancement over previous thru-life BEV analyses using NREL’s Battery Ownership Model, FastSim,* and DRIVE.* Herein, the ability of different charging infrastructure to increase achievable travel of BEVs in response to real-world, year-long travel histories is assessed. Effects of battery and cabin thermal response to local climate, battery degradation, and vehicle auxiliary loads are captured. The results reveal the conditions under which different public infrastructure options are most effective, and encourage continued study of fast charging and electric roadway scenarios.

25 ENERGY STORAGE↗

DOE OSTI2015

Hydra-TH Extensions for Multispecies and Thermosolutal Convection

This report describes the Consortium for Advanced Simulation of Light Water Reactors (CASL) work conducted for completion of the Thermal Hydraulics Methods (THM) Level 3 Milestone THM.CFD.P11.02: Hydra-TH Extensions for Multispecies and Thermosolutal Convection. A critical requirement for modeling reactor thermal hydraulics is to account for species transport within the fluid. In particular, this capability is needed for modeling transport and diffusion of boric acid within water for emergency, reactivity-control scenarios. To support this need, a species transport capability has been implemented in Hydra-TH for binary systems (for example, solute within a solvent). A species transport equation is solved for the species (solute) mass fraction, and both thermal and solutal buoyancy effects are handled with specification of a Boussinesq body force. Species boundary conditions can be specified with a Dirichlet condition on mass fraction or a Neumann condition on diffusion flux. To enable enhanced species/fluid mixing in turbulent flow, the molecular diffusivity for the binary system is augmented with a turbulent diffusivity in the species transport calculation. The new capabilities are demonstrated by comparison of Hydra-TH calculations to the analytic solution for a thermosolutal convection problem, and excellent agreement is obtained.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2016

LANL Contributions to the B61 LIfe Extension Program

The Los Alamos National Laboratory (LANL) has a long, proud heritage in science and innovation that extends 70 years. Although the Laboratory’s primary responsibility is assuring the safety and reliability of the nation’s nuclear deterrent, Laboratory staff work on a broad range of advanced technologies to provide the best, most effective scientific and engineering solutions to the nation’s critical security challenges. The world is rapidly changing, but this essential responsibility remains the LANL’s core mission. LANL is the Design Laboratory for the nuclear explosive package of the B61 Air Force bomb. The B61-12 Life Extension Program (LEP) activities at LANL will increase the lifetime of the bomb and provide safety and security options to meet security environments both today and in the future. The B61’s multiple-platform functionality, unique safety features, and large number of components make the B61-12 LEP one of the most complex LEPs ever attempted. Over 230 LANL scientists, engineers, technicians, and support personnel from across the Laboratory are bringing decades of interdisciplinary knowledge, technical expertise, and leading-edge capabilities to LANL’s work on the LEP.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗