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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 73 records · Page 4

Toward Efficient Entropic Recycling by Mastering Ring–Chain Kinetics

Traditional chemical recycling approaches for condensation polymers suffer compounding energy losses and CO 2 emissions across multiple polymerization and depolymerization cycles. Entropic recycling can address these energy losses by entrapping free energy within the deconstruction products. Entropic recycling involves depolymerization to macrocyclic monomers, but such processes have not been feasible due to the high dilutions typically required to generate macrocyclic compounds. Here, we leverage selective catalysis to allow entropic recycling at concentrations 20–2000× higher than typical for macrocyclization reactions. We find that Ru-based olefin metathesis catalysts containing bulky iodine ligands significantly bias the ring–chain kinetic product distribution during ring-closing metathesis (RCM) toward the formation of oligomeric cycloalkenes. Further improvements in reaction concentration and macrocycle yield are obtained by using high catalyst loadings and by predisposing the alkene substrates to undergo favorable macrocyclization. These RCM optimizations translate effectively to cyclodepolymerization (CDP) of an olefin-containing polymer, with RCM and CDP affording similar macrocycle product distributions under identical reaction conditions. Macrocycle polymerization by entropy-driven ring-opening metathesis provides much higher molecular weight polymers than condensation polymerization of linear analogues, reducing the time to achieve high molecular weight from hours to minutes and enabling polymerization at room temperature. Finally, our findings re-emphasize the importance of energy consumption during a polymer’s lifecycle and provide a framework for the design of efficient entropic recycling systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Mastering morphology of non-fullerene acceptors towards long-term stable organic solar cells

Despite the rapid progress of organic solar cells based on non-fullerene acceptors, simultaneously achieving high power conversion efficiency and long-term stability for commercialization requires sustainable research effort. Here, we demonstrate stable devices by integrating a wide bandgap electron-donating polymer (namely PTzBI-dF) and two acceptors (namely L8BO and Y6) that feature similar structures yet different thermal and morphological properties. The organic solar cell based on PTzBI-dF:L8BO:Y6 could achieve a promising efficiency of 18.26% in the conventional device structure. In the inverted structure, excellent long-term thermal stability over 1400 h under 85 °C continuous heating is obtained. The improved performance can be ascribed to suppressed charge recombination along with appropriate charge transport. We find that the morphological features in terms of crystalline coherence length of fresh and aged films can be gradually regulated by the weight ratio of L8BO:Y6. Additionally, the occurrence of melting point decrease and reduced enthalpy in PTzBI-dF:L8BO:Y6 films could prohibit the amorphous phase to cluster, and consequently overcome the energetic traps accumulation aroused by thermal stress, which is a critical issue in high efficiency non-fullerene acceptors-based devices. This work provides insight into understanding non-fullerene acceptors-based organic solar cells for improved efficiency and stability.

14 SOLAR ENERGY↗

Structure of the master regulator Rns reveals an inhibitor of enterotoxigenic Escherichia coli virulence regulons

Enteric infections caused by the gram-negative bacteria enterotoxigenic Escherichia coli (ETEC), Vibrio cholerae, Shigella flexneri, and Salmonella enterica are among the most common and affect billions of people each year. These bacteria control expression of virulence factors using a network of transcriptional regulators, some of which are modulated by small molecules as has been shown for ToxT, an AraC family member from V. cholerae. In ETEC the expression of many types of adhesive pili is dependent upon the AraC family member Rns. We present here the 3 Å crystal structure of Rns and show it closely resembles ToxT. Rns crystallized as a dimer via an interface similar to that observed in other dimeric AraC’s. Furthermore, the structure of Rns revealed the presence of a ligand, decanoic acid, that inhibits its activity in a manner similar to the fatty acid mediated inhibition observed for ToxT and the S. enterica homologue HilD. Together, these results support our hypothesis that fatty acids regulate virulence controlling AraC family members in a common manner across a number of enteric pathogens. Furthermore, for the first time this work identifies a small molecule capable of inhibiting the ETEC Rns regulon, providing a basis for development of therapeutics against this deadly human pathogen.

99 GENERAL AND MISCELLANEOUS↗

Mastering HPC Runtime Prediction: From Observing Patterns to a Methodological Approach

The continual expansion of high-performance computing (HPC) brings with it an increasing need for efficiency. Heavy investment in energy, hardware, and software infrastructure to support peta- and exascale computing requires the optimization of existing systems and, wherever possible, the discernment and adoption of best-practices towards these goals. Such is the case for runtime prediction. When a job is submitted to an HPC system, an estimate of its runtime is provided by the user in the form of "requested wallclock". Error in this user-provided estimate can lead to jobs being prematurely killed by the scheduler, increased wait time on the queue, and decreased system utilization. More than fifteen years of research has been directed at mitigating these effects by using data-driven runtime predictions. Codified here is a set of commonalities and insights emerging from this body of work, which we present as recommendations and best practices. These practices are combined into a methodological approach described and evaluated on an 11-million-job dataset from the National Renewable Energy Laboratory's petascale HPC system, Eagle. This dataset and the accompanying codebase have been released to the public domain for the benefit of the wider HPC research community.

high performance computing↗

Master State Threat Identifier (masti)

The MSE cyber sensor offers a novel approach for scalable network monitoring using heterogeneous computing. Packet data is collected, analyzed, and stored by a stand alone cyber sensor. Machine learning algorithms are run to discover patterns in the communication without the need for deep packet inspection. Tuning of the detection algorithms happens automatically, without need for an engineer to manually create detection rules.

Russell, PierceL↗

Sequim Campus Master Plan

Based in Richland, Washington, Pacific Northwest National Laboratory (PNNL) is one of ten U.S. Department of Energy (DOE) Office of Science (SC) national laboratories. PNNL is DOE’s premier chemistry, earth sciences, and data analytics laboratory, delivering vital mission impacts in energy resiliency and national security. PNNL has 19 core capabilities, each a powerful combination of world-class staff, state-of-the- art equipment, and mission-ready facilities. These capabilities represent a collective set of skills and a body of world-leading scientific and engineering work that provides exceptional value and mission delivery to DOE, the National Nuclear Security Administration (NNSA), the U.S. Department of Homeland Security (DHS), and other federal agencies and industry through strategic partnership projects on a not-to-interfere basis. Currently operated by Battelle Memorial Institute, PNNL occupies more than 2.3 million gross square feet (GSF) of buildings and employs approximately 4,700 staff members. PNNL has implemented a rolling 10-year campus strategy, initiated in fiscal year 2013, designed to deliver the foundation for the multidisciplinary science and engineering expertise, equipment, instrumentation, facilities, and infrastructure required to continue providing exceptional value and mission delivery. This strategy is incorporated into PNNL’s annual Laboratory Plan, which serves as DOE-SC’s equivalent of the Five- Year Site Plan required by DOE Order 430.1C Chg. 1, Real Property Asset Management. The PNNL Sequim Campus is located in Clallam County, just outside of Sequim, Washington. PNNL Sequim builds upon a rich history of research related to marine and coastal resources, environmental chemistry, water resources modeling, ecotoxicology, biotechnology, and national security. Facilities at the PNNL Sequim Campus were designed to take advantage of two unique locational assets: the pristine coastal ocean water in Sequim Bay and the region’s exceptionally clean air. Research facilities on the waterfront are supplied with up to 200 gallons per minute (gpm) of seawater and/or groundwater that enables research on aquatic systems ranging from fully seawater to fresh water, with an onsite water treatment system that removes all biological and hazardous chemical residues prior to discharge. Multiple large seawater tanks outside the waterfront laboratories, along with a boat ramp, pier, and floating dock, enable lab-to-field research. The uplands facility takes advantage of the amazing air quality and is built and operated to enable ultratrace chemical/radiological analytical chemistry. This combination of capabilities is not available at any other marine laboratory in the nation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Trace Element Control in Master Alloys and Impact of Feedstock Purity on a Ta-containing Steel during Electroslag Remelting

Advanced materials design often leads to new complex compositions that can bring challenges to manufacturing processes. Melt processing of a novel alloy with a tight chemistry range revealed a 25% Ta loss after manufacturing. Vacuum induction melting (VIM) and electroslag remelting (ESR) were performed using industry practices at a laboratory scale and the loss occurred from the VIM electrode to the ESR ingot. Several tools were used for characterization, including combustion analysis, scanning electron microscopy, and electron probe microanalysis for observation of the precipitate and inclusion phases. Additionally, computational modeling of the ESR process was performed to predict macrosegregation and inclusion travel. It was found that a significant amount of Ta2O5 inclusions formed during VIM and were transferred to the slag during ESR. This led to a 95% decrease in density of inclusions explaining to Ta loss. Pathways to better control advanced alloy chemistries during melt processing will be discussed.

Detrois, Martin↗

CalCharge CRADA000008852 Master Agreement Amendment 1, Battery Consortium – Proprietary Activities

Lawrence Berkeley National Laboratory (LBNL) is partnering with the California Clean Energy Fund to launch CalCharge, an energy storage innovation accelerator, comprised of emerging and established California companies and related organizations developing battery technologies for the electric/hybrid vehicle transportation, the electric grid and consumer electronics markets. The vision of CalCharge is to accelerate the pace of technology innovation, business growth, and cluster development. Calcharge programs will deliver technology acceleration and technical expertise to the energy storage industry, as well as policy and market development support to strengthen the regional economy. LBNL shall collaborate with CalCharge members on the analysis and testing of battery and energy storage technologies. LBNL’s work will include analysis and testing of external design, examination of materials and components either separately or as a whole, and providing data and observations resulting from each collaboration. LBNL shall maintain and provide access to LBNL specialized facilities for research activities performed by or for CalCharge members. In addition, LBNL will provide expertise for short-term consultation, interpretation of testing data, or to clarify technical obstacles if requested by a Member. Over this time frame, Calcharge partnered with several start-ups to provide analytical resources. Those companies include Halotechnics, ZAF Energy Systems, Volkswagen Group of America, Toyota Motor Corporation, and Ensor Inc.

25 ENERGY STORAGE↗

Master Services Agreement - Flexible Feeder/Distribution System Support: Cooperative Research and Development (Final Report)

PGE will engage NREL on a broad range of projects related to the integration of distributed energy resources (DERs) into the utility's operations. This portfolio of work could include projects focused on DER adoption models, advanced distribution management system (ADMS) and distributed energy management system (DERMS) design, DER dispatch strategy development, and DER valuation framework development. Additional topics could include long-term energy planning, renewable energy, energy efficiency and demand-side management. As well as technology evaluations and design guidance for building retrofits and new construction projects, energy and energy infrastructure planning, policies, and markets (and their analysis), energy storage, energy security and resilience (including energy system-related cybersecurity), transportation and mobility, technology integration analysis. Additionally, other assistance as requested by PGE consistent with NREL’s expertise.

24 POWER TRANSMISSION AND DISTRIBUTION↗

The Forward Master Equation for the Joint Neutron-Photon Number Probability Distribution

The model is similar to the Binary Fission Model (BFM) in chapter three of the Stochastic Neutronics Primer Volume I, however, we add photons as a product of induced fission events (IFEs). We will find that tracking the population of an additional particle adds an additional layer of complexity because we are now looking for a joint probability distribution.

42 ENGINEERING↗