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At least 325 records · Page 18

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DOE OSTI2020

Rapid Annotation of Photosynthetic Systems (RAPS): automated algorithm to generate genome-scale metabolic networks from algal genomes

Algae have mounting potential to serve as platform strains for engineering efforts, but tools for these species lag behind traditional model systems like E. coli and yeast. Metabolic models are one such tool that would enhance our ability to rationally engineer algae but current automated algorithms to build models do not perform well for algal genomes. We introduce a novel software pipeline, Rapid Annotation of Photosynthetic Systems (RAPS), which leverages manual curation efforts of published models to create high quality first draft metabolic networks for new species. We compared models produced by our pipeline to published models and found that these models are able to capture more genes than the published models and are more predictive of experimentally determined growth rate. We used RAPS to automate the creation of 8 first draft metabolic models of new species to enable the further study of metabolism in these species.

09 BIOMASS FUELS↗

DOE OSTI2023

Recent progress in the synthesis of advanced biofuel and bioproducts

Energy is one of the most complex fields of study and an issue that influences nearly every aspect of modern life. Over the past century, combustion of fossil fuels, particularly in the transportation sector, has been the dominant form of energy release. Refining of petroleum and natural gas into liquid transportation fuels is also the centerpiece of the modern chemical industry used to produce materials, solvents, and other consumer goods. In the face of global climate change, the world is searching for alternative, sustainable means of producing energy carriers and chemical building blocks. The use of biofuels in engines predates modern refinery optimization and today represents a small but significant fraction of liquid transportation fuels burnt each year. Similarly, white biotechnology has been used to produce many natural products through fermentation. The evolution of recombinant DNA technology into modern synthetic biology has expanded the scope of biofuels and bioproducts that can be made by biocatalysts. Furthermore, this opinion examines the current trends in this research space, highlighting the substantial growth in computational tools and the growing influence of renewable electricity in the design of metabolic engineering strategies. In short, advanced biofuel and bioproduct synthesis remains a vibrant and critically important field of study whose focus is shifting away from the conversion of lignocellulosic biomass toward a broader consideration of how to reduce carbon dioxide to fuels and chemical products.

09 BIOMASS FUELS↗

DOE OSTI2022

Single-stage gradient-based stellarator coil design: Optimization for near-axis quasi-symmetry

Here we present a new coil design paradigm for magnetic confinement in stellarators. Our approach directly optimizes coil shapes and coil currents to produce a vacuum quasi-symmetric magnetic field with a target rotational transform on the magnetic axis. This approach differs from the traditional two-stage approach in which first a magnetic configuration with desirable physics properties is found, and then coils to approximately realize this magnetic configuration are designed. The proposed single-stage approach allows us to find a compromise between confinement and engineering requirements, i.e., find easy-to-build coils with good confinement properties. Using forward and adjoint sensitivities, we derive derivatives of the physical quantities in the objective, which is constrained by a nonlinear periodic differential equation. In two numerical examples, we compare different gradient-based descent algorithms and find that incorporating approximate second-order derivative information through a quasi-Newton method is crucial for convergence. We also explore the optimization landscape in the neighborhood of a minimizer and find many directions in which the objective is mostly flat, indicating ample freedom to find simple and thus easy-to-build coils.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Milligrams to kilograms: making microbes work at scale

Energy is one of the most complex fields of study and an issue that influences nearly every aspect of modern life. Over the past century, combustion of fossil fuels, particularly in the transportation sector, has been the dominant form of energy release. Refining of petroleum and natural gas into liquid transportation fuels is also the centerpiece of the modern chemical industry used to produce materials, solvents, and other consumer goods. In the face of global climate change, the world is searching for alternative, sustainable means of producing energy carriers and chemical building blocks. The use of biofuels in engines predates modern refinery optimization and today represents a small but significant fraction of liquid transportation fuels burnt each year. Similarly, white biotechnology has been used to produce many natural products through fermentation. The evolution of recombinant DNA technology into modern synthetic biology has expanded the scope of biofuels and bioproducts that can be made by biocatalysts. This opinion examines the current trends in this research space, highlighting the substantial growth in computational tools and the growing influence of renewable electricity in the design of metabolic engineering strategies. In short, advanced biofuel and bioproduct synthesis remains a vibrant and critically important field of study whose focus is shifting away from the conversion of lignocellulosic biomass towards a broader consideration of how to reduce carbon dioxide to fuels and chemical products.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Fundamental Processes and Practical Considerations of Lead Chalcogenide Mesocrystals Formed via Self-Assembly and Directed Attachment of Nanocrystals at a Fluid Interface

Significant advances in the synthesis and processing of colloidal nanocrystals have given scientists and engineers access to a vast library of building blocks with precisely defined size, shape, and composition. These materials have inspired exciting prospects to enable bottom-up fabrication of programmable materials with properties by design. Successfully assembling and connecting the building blocks into superstructures in which constituent nanocrystals can purposefully interact requires robust understanding of and control over a complex interplay of dynamic physicochemical processes. Fluid interfaces provide an advantageous experimental workbench to both probe and control these processes. Despite the ostensible simplicity of fabricating nanocrystal assemblies at a fluid interface, sensitivity to processing conditions and limited reproducibility have underscored the complexity of this process. In situ studies have provided mechanistic insights into the competing dynamics of key subprocesses including solvent spreading and evaporation, superlattice formation, ligand detachment kinetics, and nanocrystal attachment. Understanding how these subprocesses influence the complex choreography of self-assembly, structure transformation, and oriented attachment processes presents a rich research challenge. In this context, we present a detailed methodology for self-assembly and attachment of lead chalcogenide nanocrystals at a liquid–gas interface as a model system for the fabrication of mono- and multilayer cubic connected superlattices. We discuss key experimental parameters such as the characteristics of the building blocks and processing conditions and detailed steps from colloidal nanocrystal injection to superlattice transfer. Furthermore, we hope that this Methods/Protocols paper will provide guidance for future advances in the exciting path toward bringing the prospect of nanocrystal-based programmable materials to fruition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

A measured energy use, solar production, and building air leakage dataset for a zero energy commercial building

This paper provides an open dataset of measured energy use, solar energy production, and building air leakage data from a 328 m 2 (3,531 ft 2 ) all-electric, zero energy commercial building in Virginia, USA. Over two years of energy use data were collected at 1-hour intervals using circuit-level energy monitors. Over six years of solar energy production data were measured at 1-hour resolution by 56 microinverters (presented as daily and monthly data in this dataset). The building air leakage data was measured post-construction per ASTM-E779 Standard Test Method for Determining Air Leakage Rate by Fan Pressurization and the United States Army Corps (USACE) Building Enclosure Testing procedure; both pressurization and depressurization results are provided. The architectural and engineering (AE) documents are provided to aid researchers and practitioners in reliable modeling of building performance. The paper describes the data collection methods, cleaning, and convergence with weather data. This dataset can be employed to predict, benchmark, and calibrate operational outcomes in zero energy commercial buildings.

14 SOLAR ENERGY↗

DOE OSTI2023

Theory of glide symmetry protected helical edge states in a WTe 2 monolayer

Helical edge states in quantum spin Hall (QSH) materials are central building blocks of topological matter design and engineering. Despite their principal topological protection against elastic backscattering, the level of operational stability depends on manifold parameters such as the band gap of the given semiconductor system in the “inverted” regime, temperature, disorder, and crystal orientation. Here, we theoretically investigate electronic and transport properties of QSH edge states in large gap 1-T' WTe 2 monolayers. We explore the impact of edge termination, disorder, temperature, and interactions on experimentally addressable edge state observables, such as local density of states and conductance. We show that conductance quantization can remain surprisingly robust even for heavily disordered samples because of an anomalously small edge state decay length and additional protection related to the large direct gap allowed by glide symmetry. From the simulation of temperature-dependent resistance, we find that moderate disorder enhances the stability of conductance by localizing bulk states. We evaluate the edge state velocity and Luttinger liquid parameter as functions of the chemical potential, finding prospects for physics beyond linear helical Luttinger liquids in samples with ultraclean and well-defined edges.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Multi-process tooling for discontinuous carbon and hybrid glass fiber thermoplastics

Expensive tooling often constraints the use of composites in the design and development of automotive parts. While there is significant confidence and knowledge in sheet and bulk metals, composite processes are less understood in mass production environment. The processes used to produce composites and resulting properties are influenced by fiber length attrition, resin to fiber ratio, process waste etc. Tool designs are determined very early in the engineering process. It is cost prohibitive to build additional tools, in the event it becomes obvious a better processing method and material would be beneficial, the original decision is not easily changed. In the present work we recognize the bottleneck of tooling costs and provide an approach of multi-process tooling. The innovation of this work is the design and demonstration of a single tool for different processes namely injection, injection-compression and extrusion-compression. The materials used in this study were long and short fiber thermoplastics (LFTs and SFTs). The resulting structure-property relationships have been reported for the materials and processing methods with a battery tray (BT) tool.

Vaidya, Uday↗

DOE OSTI2023

Transforming our understanding of chloroplast-associated genes through comprehensive characterization of protein localizations and protein-protein interactions

Bioenergy crops are a renewable source of fuels and are a critical base for building a carbon-neutral economy. Rational engineering of bioenergy crops has the potential to enhance the yields. However, our ability to engineer plants is limited because the functions of most genes remain unknown. Systematic characterization of gene function in plants thus has the potential to greatly accelerate bioenergy research. Here, we focus on the chloroplast, an underexplored energy-producing organelle that is a hallmark of plants. The chloroplast is one of the promising targets of biofuel crop engineering efforts because of its central role in photosynthesis, metabolism, and intracellular signaling. However, the protein composition of the chloroplast and the functions of most of its proteins remain poorly characterized. At the core of this project, we sought to comprehensively determine the localization of chloroplast-associated proteins and generate a spatially defined protein-protein interaction network for chloroplast. For this purpose, we used the leading model alga Chlamydomonas reinhardtii, which greatly increased experimental speed and throughput. We illustrated the value of our findings to land plants by determining the localization of Arabidopsis thaliana land plant homologs of the Chlamydomonas proteins. Altogether, we were successful in determining the localization of 1,034 chloroplast-associated proteins in Chlamydomonas. The localizations provide numerous insights into the spatial organization of chloroplasts and how they function to support photosynthesis. The localization patterns of distinct proteins revealed new chloroplast structures and revealed new spatial organization inside the chloroplast. We also identified new components of known chloroplast structures, such as the chloroplast envelope, nucleoid, plastoglobuli, and pyrenoid. We identified these new components by investigating the interacting partners of known proteins. Many proteins localized in both the chloroplast and other cellular structures, thereby hinting at new functions and communication between cellular structures. We also applied machine learning on the atlas to generate predictions for the location of all of the proteins in Chlamydomonas. This enabled us to assign putative functions to many uncharacterized proteins based on their cellular location. Altogether, this research establishes a rich resource that opens new avenues of investigation and guides future work in deciphering and manipulating chloroplast function. Next, we developed an extensive protein-protein interaction network for the chloroplast by performing affinity purification-mass spectrometry on ~1,150 tagged chloroplast-associated proteins, the first such large-scale study in any photosynthetic organism. This dataset reveals 4,694 high-confidence protein-protein interactions, offering insights into the functions of thousands of conserved poorly-characterized chloroplast proteins. This systematic identification of protein-protein interactions in the chloroplast also provides multiple exciting new research directions and a detailed blueprint of the chloroplast's operation. This research lays the groundwork to decipher the inner workings of the chloroplast, the cell structure at the heart of photosynthesis. The spatial atlas and protein-protein interactions reveal chloroplast organizational features that would not have been accessible with traditional approaches. The localization mapping, insights into the function, and research materials generated further provide a rich resource for the research community to advance the understanding of how the chloroplast is organized to enable engineering of enhanced photosynthetic organisms.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

At the forefront of employee engagement

When it comes to paving the way for successful plutonium processing and manufacturing in the Lab's Plutonium Facility (PF-4), Fran Rocha has a lot on her plate. As a deputy division leader supporting programs in PF-4, Rocha works to ensure facility operations are safe and efficient while building on the foundations of science and engineering. In addition to addressing these technical challenges, Fran also focuses on attracting and retaining highquality staff in plutonium science and technology.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2026

DISSPATCH H2: Assessing Subsurface Storage Potential for Hydrogen

This project evaluates the technical feasibility of long-term underground hydrogen storage in the Anadarko Basin, integrating subsurface science, reservoir engineering, and system-level analysis to build a cohesive understanding of how hydrogen may be stored and recovered in porous media. Although salt caverns currently dominate commercial-scale hydrogen storage, their limited geographic availability necessitates alternative options that can support a more resilient energy system. Depleted oil and gas reservoirs offer a widely distributed and potentially high-capacity solution, but their suitability depends on formation-specific geologic, petrophysical, microbial, and operational factors. This study provides the first coordinated assessment of these factors within the Simpson Group of Oklahoma.

03 NATURAL GAS↗

DOE OSTI2025

PowerModel-AI: A First On-the-Fly Machine-Learning Predictor for AC Power Flow Solutions

The real-time creation of machine-learning models via active or on-the-fly learning has attracted considerable interest across various scientific and engineering disciplines. These algorithms enable machines to build models autonomously while remaining operational. Through a series of query strategies, the machine can evaluate whether newly encountered data fall outside the scope of the existing training set. In this study, we introduce PowerModel-AI, an end-to-end machine learning software designed to accurately predict AC power flow solutions. We present detailed justifications for our model design choices and demonstrate that selecting the right input features effectively captures load flow decoupling inherent in power flow equations. Our approach incorporates on-the-fly learning, where power flow calculations are initiated only when the machine detects a need to improve the dataset in regions where the model’s suboptimal performance is based on specific criteria. Otherwise, the existing model is used for power flow predictions. This study includes analyses of five Texas A&M synthetic power grid cases, encompassing the 14-, 30-, 37-, 200-, and 500-bus systems. The training and test datasets were generated using PowerModels.jl, an open-source power flow solver/optimizer developed at Los Alamos National Laboratory, NM, USA.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

Evaluation of a Reduced-Order Model for IBR Fault Response Representation via OEM Blackbox Models

This paper presents a fully implemented inverter reduced-order-model (ROM) in an EMT simulation (PSCAD) library component for direct user utilization in protection studies. The developed inverter ROM has the following features: Equivalent to a full inverter-based resource (IBR) inverter model with positive- and negative-sequence current formulation and representation. A Python script is developed to fully automate this process, including training data generation, ROM parameter training, updating parameters, and model verification and validation. The ROM is validated using both IEEE 2800-compliant and non-compliant OEM modes in a real-world system, building confidence of its usability by protection engineers.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Global Power System Transformation Consortium

The Global Power System Transformation (G-PST) Consortium, an expert- and practitioner-driven initiative, engages key power system operators, research and educational institutes, governments, businesses, and stakeholders in all regions of the world to accelerate clean energy transitions at the ambitious scope and scale that is required. The G-PST Consortium provides coordinated, holistic support and knowledge infusion for system operators pursuing clean energy transitions, including performing cutting-edge research; providing implementation support for world-class engineering and operational solutions; supporting workforce development; building and disseminating open-access data and tools; and accelerating localized technology adoption, standards development, and testing programs.

consortium↗

DOE OSTI2024

Enhancing thermal resilience of US residential homes in hot humid climates during extreme temperature events

Increasing occurrences of extreme weather events such as winter storms and heat waves due to climate change pose enormous safety and health-related risks to people, particularly in economically disadvantaged communities. In this study, we investigate some of the most promising retrofittable and weatherization methods to keep the living zone of residential buildings within an acceptable safety level. We use hours of safety as the resilience metric, which is defined as the time taken by the building's indoor environment to reach a safety threshold temperature. We first identify various passive measures, such as adding extra insulation, improving air sealing, and integrating phase-change materials, which can operate without any external power during winter-storm and heat-wave events. We then employ a whole-building simulation tool to examine the impact of various combinations of retrofit measures and conduct a parametric study to determine the optimal solutions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Engineering Assessment And Certification of Integrity Of the DWTF Waste Treatment Tanks At Lawrence Livermore National Laboratory

This Engineering Assessment and Certification of Integrity of the Building 695 (B-695) Decontamination and Waste Treatment Facility (DWTF) Waste Treatment Tanks has been prepared using the guidelines of CCR §66270.16(a) “Specific Part B Information Requirements for Tank Systems”, and the CCR §66264.192(b) requirements for the written assessment of tank systems that store hazardous waste and have secondary containment. The regulations require that this assessment be completed and certified by an independent, qualified, California-registered Professional Engineer. This document will be kept on file by the Lawrence Livermore National Laboratory (LLNL) Environmental Functional Area and is applicable for a maximum of five (5) years from the date of issue.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

URBANopt: An Open-Source Software Development Kit for Community and Urban District Energy Modeling: Preprint

Urban building modeling tools are developing rapidly; these tools use emerging simulation workflows for specific urban environmental design tasks, such as assessing the impacts of energy efficiency technologies at a district scale. However, with the emergence of new environmental design tasks, addressing all possible use cases and tasks is challenging and cannot be covered by a single tool. Urban-scale analysis at this level of complexity often requires linking multiple emerging tools, rather than using a single tool, to adequately evaluate a variety of possible fields in urban environmental design. To achieve this, flexible platforms are needed to support multiple input formats (e.g., geometric and non-geometric building properties), enabling the mapping of such inputs to underlying simulation engines. This paper provides an overview of the open-source URBANopt Software Development Kit (SDK) for modeling high-performance buildings and energy systems at a district scale. URBANopt's flexible SDK is composed of several modules that can be customized to integrate with other tools and generate new workflows to perform urban environmental design tasks, such as capturing interactions between individual buildings, district energy systems, distributed energy resources, and the electric distribution grid. We describe the functionality of the core SDK modules in URBANopt (called Core Gem, GeoJSON Gem, and Scenario Gem) and discuss the flexibility of these modules as a means of integration with a variety of tools. We also document and demonstrate technical details of writing and combining new modules to create customized workflows. Finally, we present a case study that uses the URBANopt SDK to model a hypothetical mixed-use urban project and simulate various scenarios to meet district energy performance goals.

buildings↗

DOE OSTI2023

The role of ionic liquids in resolving the interfacial chemistry for (quasi-) solid-state batteries

Interfacial issues impede the advancement of current solid state battery technology; thus, interface engineering approaches are necessary to enable solid-state configuration. The advantage of solid-state cells stems from their low flammability and high electrochemical stability. Ionic liquids are viscous and nonflammable compounds that possess the requisite physical properties while optimizing the interface between solid electrodes and solid electrolytes, accelerating interfacial ion transport and enabling the fabrication of engineered interphases via the supply of robust chemical building blocks. In conclusion, this review summarizes the roles of ionic liquids in solid-state batteries focusing on the interface, with insights into their functionality as well as highlighting their applicability in the next generation battery systems.

25 ENERGY STORAGE↗