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DOE OSTI2020

Time-Resolved Spectroscopy of Insulator-Metal Transitions: Exploring Low-Energy Dynamics in Strongly Correlated Systems. Final Report

Transition metal oxides (TMOs) have attracted much attention in recent years. The strong coupling between charge, spin, and orbital degrees of freedom creates novel functional properties. The research at the interplay between ferromagnetism, ferroelectricity and conductivity provides a promising way to the development of future spintronic devices. The interface characterization of multifunctional oxide heterostructures is crucial to understand deeply the magnetic response, spin injection and spin transport. In year one, we characterized optically the magnetic property with the method of magnetization-induced second-harmonic generation (MSHG), which is a sensitive technique to selectively probe the interface where the spatial inversion symmetry is broken. The interface of n-type BaTiO 3 (BTO)/La 0.67 Sr 0.33 MnO 3 (LSMO) forms a Schottky barrier and displays a good diode effect. By applying an external electric field across the sample, we observe the magnetoelectric (ME) coupling effect to modulate the interface magnetization. The voltage dependent magnetic contrast sharply vanishes at positive voltage (applied to LSMO contact) and reveals a ferromagnetic (FM)-to- antiferromagnetic (AFM) transition occurring at the interface, while the magneto-optic Kerr effect (MOKE) indicates that the bulk property is not affected. The strain mediated mechanism and ferroelectric (FE) polarization induced charge medicated mechanism are both discussed, but they do not play an important role in the observed magnetization transition. A new mechanism is proposed - the injected minority spins through strong Hund's interaction with the local magnetic moments at positive voltage weaken the double-exchange interaction of nearby Mn e g electrons, thereby reducing the ferromagnetic (FM) ordering. The dominant superexchange interaction of localized t 2g electrons finally leads to the AFM configuration. By reducing the electron carrier concentration of BTO, a positive voltage shift of the transition is observed. The oxygen richer sample with lower carrier concentration requires a higher voltage to increase the hole doping level of LSMO to induce the interfacial AFM phase. By inserting a thin (1nm) La 0.5 Ca 0.5 MnO 3 layer between BTO and LSMO, the interface magnetic response from LSMO is enhanced. In year two, a non-multiferroic heterostructure SrTiO 3 (STO)/ La 0.5 Ca 0.5 MnO 3 (LCMO)/La 0.67 Sr 0.33 MnO 3 (LSMO) was studied. In this system, the interface FM-AFM transition is observed at negative voltage. The STO layer may act as a hole-donating layer, which induces the hole transfer to LSMO making it overdoped, while the LCMO interlayer at the 0.5 hole doping level displays complicated CE type AFM phase. Thus the AFM phase is dominant at the interface and electron accumulation is required to induce the FM phase by applying a negative voltage. For oxygen rich sample, the magnetic MSHG loop reappears at high positive voltage (around +2.5 V). At high doping level (x > 0.5), LSMO exhibits A-type AFM order, consisting of AFM superexchange coupling between adjacent layers and intralayer FM double-exchange coupling. The less tensile strain of STO and LSMO due to a smaller lattice mismatch as compared to BTO would result in a weaker interlayer coupling . Thus, interfacial A-type AFM order can occur in STO/LCMO/LSMO heterostructure at high hole doping concentration. The study of ME coupling of multifunctional oxide heterostructures is definitely important to the development and performance of future spintronic devices. The results presented here regarding the interfacial magnetic transition controlled by an external electric field offer some new perspective to study the spin transport of magnetic tunnel junctions.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Renewable Ammonia as An Energy Fuel for Ocean Exploration and Transportation

Renewable power generated from wave energy has faced technological and cost barriers to entry into utility-scale electricity markets. As an alternative, the production of chemical fuels, such as ammonia (NH3) which has high energy density (11.5 MJ/L) and facile storage properties, may open wave energy to new markets including ocean exploration and transportation. The electrochemical method has been studied to synthesize NH3 from air and water at ambient conditions. Based on some recent work on the electrochemical synthesis of NH3, it is possible to achieve an overall conversion efficiency of 10% from wave energy to NH3 through an electrochemical reaction between air and water. If all the recoverable wave energy in the United States (1170 TWh/yr) is used to produce renewable NH3 fuel replacing hydrocarbon fuels, this can help reduce over 300 million tons of CO2 emission every year. Several potential application scenarios at sea have been proposed for renewable NH3 fuel including production and storage for marine shipping and seasonal energy storage for Arctic exploration. Liquefied NH3 has much higher energy density, both gravimetric and volumetric, than a variety of batteries but the energy efficiency of NH3 is lower than modern batteries such as Li-ion. The Levelized cost of storing NH3 prepared using electric energy is less than $0.2/kWh and the storage time can exceed 10,000 hours which indicates that NH3 can be a promising energy storage solution to make use of abundant wave energy. However, there are some safety and environmental concerns involved in the usage of NH3 at sea. The challenges in the electrochemical catalyst for the NH3 synthesis and how molecular simulation may help to screen electrocatalyst with high efficiency and selectivity were also briefly discussed.

Liu, Jian↗

NASA NTRS1990

First-passage problems: A probabilistic dynamic analysis for degraded structures

Structures subjected to random excitations with uncertain system parameters degraded by surrounding environments (a random time history) are studied. Methods are developed to determine the statistics of dynamic responses, such as the time-varying mean, the standard deviation, the autocorrelation functions, and the joint probability density function of any response and its derivative. Moreover, the first-passage problems with deterministic and stationary/evolutionary random barriers are evaluated. The time-varying (joint) mean crossing rate and the probability density function of the first-passage time for various random barriers are derived.

Shiao, Michael C.↗

NASA NTRS1994

Dual-Use Space Technology Transfer Conference and Exhibition, Volume 1

This document contains papers presented at the Dual-Use Space Technology Transfer Conference and Exhibition held at the Johnson Space Center February 1-3, 1994. Possible technology transfers covered during the conference were in the areas of information access; innovative microwave and optical applications; materials and structures; marketing and barriers; intelligent systems; human factors and habitation; communications and data systems; business process and technology transfer; software engineering; biotechnology and advanced bioinstrumentation; communications signal processing and analysis; new ways of doing business; medical care; applications derived from control center data systems; human performance evaluation; technology transfer methods; mathematics, modeling, and simulation; propulsion; software analysis and decision tools systems/processes in human support technology; networks, control centers, and distributed systems; power; rapid development perception and vision technologies; integrated vehicle health management; automation technologies; advanced avionics; ans robotics technologies. More than 77 papers, 20 presentations, and 20 exhibits covering various disciplines were presented b experts from NASA, universities, and industry.

Kumar Krishen↗

NASA NTRS2000

Cool Software for Hot Materials

Deformation Control Technology, Inc. (DCT) used a NASA SBIR contract to develop a computer modeling system for evaluating thermal barrier coatings (TBCs) beforehand. Traditional tests of TBCs required Burner Rig tests, which involved the actual application of a coating to a surface. DCT's software reduces experimentation costs as well as led to a breakthrough in understanding the role of bond coat oxidization. DCT's method has been used in a variety of turbine applications.

Source record↗

NASA NTRSDate not supplied

The ABCs of Spaceflight: Evaluating the Impact of Spaceflight on ABC Proteins (P-Glycoprotein) in the Blood Brain Barrier

Both astronauts and other model organisms experience negative effects from spaceflight, such as Blood-Brain Barrier (BBB) leakage—this vital barrier protects the brain from harmful substances. This leakage results from oxidative stress and neuroinflammation caused by proinflammatory cytokines which damage surrounding tissue. Thus, our proposal uses Drosophila Melanogaster(Fruit fly) transcriptomics data from OSD-588 to investigate the role of microgravity on the BBB and methods to mitigate these implications,

drosophila↗

DOE OSTI2024

Size Up or Size Down? National Analysis of Heat Pump Sizing and Impacts

Electrification of on-site fossil fuel combustion in buildings is recognized as a key component of achieving global greenhouse gas emissions targets. Air-source heat pumps are an efficient approach for space heating electrification. However, a major barrier to heat pump adoption is the high installation cost relative to furnaces and air conditioners. Because the installation cost of heat pumps - especially cold climate models - is dependent on their size, it is important to understand the distribution of heat pump sizes using different sizing methods and factors that impact heat pump sizing. In this study, we use sub-hourly physics simulations of 550,000 statistically representative dwelling units to analyze the distribution of heat pump size in the U.S. for three different efficiency levels of heat pumps, with and without building insulation and air sealing upgrades. We will present results from the national analysis of different factors affecting heat pump sizing along with the impact of sizing decisions on upgrade costs and operating costs.

electrification↗

DOE OSTI2021

Modeling the electrical double layer at solid-state electrochemical interfaces

Models of the electrical double layer (EDL) at electrode/liquid-electrolyte interfaces no longer hold for all-solid-state electrochemistry. Here we show a more general model for the EDL at a solid-state electrochemical interface based on the Poisson–Fermi–Dirac equation. By combining this model with density functional theory predictions, the interconnected electronic and ionic degrees of freedom in all-solid-state batteries, including the electronic band bending and defect concentration variation in the space-charge layer, are captured self-consistently. Along with a general mathematical solution, the EDL structure is presented in various materials that are thermodynamically stable in contact with a lithium metal anode: the solid electrolyte Li 7 La 3 Zr 2 O 12 (LLZO) and the solid interlayer materials LiF, Li 2 O and Li 2 CO 3 . Here, the model further allows design of the optimum interlayer thicknesses to minimize the electrostatic barrier for lithium ion transport at relevant solid-state battery interfaces.

25 ENERGY STORAGE↗

DOE OSTI2022

Energy dependence of $\textit{p}$ + 232 Th fission mass distributions: Mass-asymmetric standard I and standard II modes, and multichance fission

Background: The predominant mass-asymmetric fission of actinide nuclides occurs mainly through the so-called standard I and standard II modes. Though understood to be caused by shape-dependent shell structures encountered between the fission barrier deformation and scission, the most relevant shell gaps are still not firmly established. The standard I mode had been associated with the spherical doubly magic 132 Sn, and thus the $\textit{Z}$ = 50 proton shell, but recently it has been proposed that standard I and standard II are associated with quadrupole and octupole deformed gaps at $\textit{Z}$ = 52 and 56, respectively. Purpose: In this work, we investigate how the relative probabilities of the standard I and standard II modes vary with excitation energy near threshold, probing where the two modes bifurcate. Methods: The Australian National University Heavy Ion Accelerator Facility and CUBE fission spectrometer have been used to measure fission mass distributions for the $\textit{p}$ + 232 Th reaction (forming 233 Pa) at closely spaced bombarding energy intervals from 6.5 to 28 MeV. Results: A model-independent analysis of the energy dependence of the shape of the mass-asymmetric peak shows a strong dependence of the standard I and standard II relative probability on excitation energy near threshold. Conclusions: The results are consistent with the standard II mode having a lower fission barrier than standard I in 233 Pa, with the latter increasing continually in relative probability above its barrier energy. It is concluded that multichance fission, in particular last chance fission, plays a strong role in determining the observed energy dependence of all fission modes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Breaking Down the Computational Barriers to Real-Time Urban Flood Forecasting

Flooding impacts are on the rise globally, and concentrated in urban areas. Currently, there are no operational systems to forecast flooding at spatial resolutions that can facilitate emergency preparedness and response actions mitigating flood impacts. We present a framework for real-time flood modeling and uncertainty quantification that combines the physics of fluid motion with advances in probabilistic methods. The framework overcomes the prohibitive computational demands of high-fidelity modeling in real-time by using a probabilistic learning method relying on surrogate models that are trained prior to a flood event. This shifts the overwhelming burden of computation to the trivial problem of data storage, and enables forecasting of both flood hazard and its uncertainty at scales that are vital for time-critical decision-making before and during extreme events. The framework has the potential to improve flood prediction and analysis and can be extended to other hazard assessments requiring intense high-fidelity computations in real-time.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Topology induced crossover between Langevin, subdiffusion, and Brownian diffusion regimes in supercooled water

Despite extensive studies of supercooled water, it remains challenging to understand its peculiar dynamic anomalous properties. In this work, we integrated full atomistic simulations of supercooled water over the temperature range of room temperature to 200 K using a quantum-mechanics-based polarizable force field with the dressed dynamics method that couples fast collision events and slow reorganization dynamics of hydrogen-bond networks. Our analysis unveils the salient multiscale features in the transient relaxation dynamics of supercooled water. A classical Langevin behavior dominates at fast timescales, while long-time relaxations unveil two different activation barriers in two temperature regions: below and above 230 K. The modulation of the entropy spectrum by temperature is elucidated in terms of a three-state model underlined by the complexity of the water dynamics associated with a topological transition of a strong hydrogen-bond network. This state-dependent network topology is quantitatively characterized by power-law exponents of inverse network connectivity from 200 to 298 K. Finally, this work provides valuable guidance for further studies on the transient relaxation dynamics of supercooled water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

An overview of bipolar plates in proton exchange membrane fuel cells

Bipolar plates are a crucial component of proton exchange membrane fuel cells. They are responsible for transporting reactant gases, carrying the current from the membrane electrode assembly to the end plates, providing heat and water management, and separating the individual cells. However, these plates also contribute to 80% of the fuel cell’s weight, 50% of its volume, and 40% of its cost, posing a barrier to the commercialization of fuel cells. This paper provides a comprehensive review of the materials and manufacturing processes used in the fabrication of bipolar plates as well as recent research conducted on the improvement of bipolar plate weight, volume, and cost through material selection and manufacturing methods. Additive manufacturing is highlighted in this work as an innovative manufacturing method to produce bipolar plates. Novel contributions in this paper include a detailed explanation of traditional manufacturing processes for metallic and graphitic-polymer bipolar plates as well as a cost comparison between additive and traditional manufacturing processes.

08 HYDROGEN↗

DOE OSTI2024

Using convolutional neural networks to detect edge localized modes in DIII-D from Doppler backscattering measurements

In H-mode tokamak plasmas, the plasma is sometimes ejected beyond the edge transport barrier. These events are known as edge localized modes (ELMs). ELMs cause a loss of energy and damage the vessel walls. Understanding the physics of ELMs, and by extension, how to detect and mitigate them, is an important challenge. In this paper, we focus on two diagnostic methods—deuterium-alpha (D α ) spectroscopy and Doppler backscattering (DBS). The former detects ELMs by measuring Balmer alpha emission, while the latter uses microwave radiation to probe the plasma. DBS has the advantages of having a higher temporal resolution and robustness to damage. These advantages of DBS diagnostic may be beneficial for future operational tokamaks, and thus, data processing techniques for DBS should be developed in preparation. In sight of this, we explore the training of neural networks to detect ELMs from DBS data, using D α data as the ground truth. With shots found in the DIII-D database, the model is trained to classify each time step based on the occurrence of an ELM event. The results are promising. When tested on shots similar to those used for training, the model is capable of consistently achieving a high f1-score of 0.93. Furthermore, this score is a performance metric for imbalanced datasets that ranges between 0 and 1. We evaluate the performance of our neural network on a variety of ELMs in different high confinement regimes (grassy ELM, RMP mitigated, and wide-pedestal), finding broad applicability. Beyond ELMs, our work demonstrates the wider feasibility of applying neural networks to data from DBS diagnostic.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Roll-to-Roll Advanced Materials Manufacturing DOE Laboratory Collaboration (FY2020 Final Report)

R2R processing is used to manufacture a wide range of products for various applications which span many industrial business sectors. The overall R2R methodology has been in use for decades and this continuous technique traditionally involves deposition of material(s) onto moving webs, carriers or other continuous belt-fed or conveyor-based processes that enable successive steps to build a final version which serves to support the deposited materials. Established methods that typify R2R processing include tape casting, silk-screen printing, reel-to-reel vacuum deposition/coating, and R2R lithography. Products supported by R2R manufacturing include micro-electronics, electro-chromic window films, PVs, fuel cells for energy conversion, battery electrodes for energy storage, and barrier and membrane materials. Due to innovation in materials and process equipment, high-quality yet very low-cost multilayer technologies have the potential to be manufactured on a very cost-competitive basis. To move energy-related products from high-cost niche applications to the commercial sector, the means must be available to enable manufacture of these products in a cost-competitive manner that is affordable. Fortunately, products such as fuel cells, thin- and mid-film PVs, batteries, electrochromic and piezoelectric films, water separation membranes, and other energy saving technologies readily lend themselves to manufacture using R2R approaches. However, more early-stage research is needed to solve the challenge of linking the materials (particles, polymers, solvents, additives) used in ink and slurry formulations and the coating and drying processes to the ultimate performance of the final R2R product, especially for a process that uses multiple layers of deposition to achieve the end product. To solve the problems associated with these challenges, the R2R Collaboration is executing a research program with outcomes that will ultimately link modeling, processing, metrology and defect detection tools, thereby directly relating the properties of constituent particles and processing conditions to the performance of final devices. This collaborative approach was designed to foster identification and development of materials and processes related to R2R for clean-energy materials development. Using computational and experimental capabilities by acknowledged subject matter experts within the supported National Laboratory system, this project leverages the capabilities and expertise at each of five National Laboratories to further the development of multilayer technologies that will enable high-volume, cost-competitive platforms. A typical R2R process has three steps: (1) mixing of particles and various constituents in a slurry, (2) coating of the ink/slurry mixture on a substrate, and (3) drying/curing and processing of the coating. Final performance of devices made via R2R processes is dependent on the active materials (e.g., electrochemical particles in battery or fuel cell electrodes) and the device structure that stems from the governing component interactions within the various steps. However, a fundamental understanding of the underlying mechanisms and phenomena is still lacking, which is why industrial-scale R2R process development and manufacturing is still largely empirical in nature. The FY 2019 through FY 2021 program addresses aspects of the following two targets from the AMO Multi-Year Program Plan: (1) Target 8.1 Develop technologies to reduce the cost per manufactured throughput of continuous R2R manufacturing processes. (A) Increasing throughput of R2R processes by 5 times for batteries (to 50 square feet per minute (50 ft 2 /min)) and capacitors and 10 times for printed electronics and the manufacture of other substrates and MEs used in support of these products. (B) Developing resolution capabilities to enable registration and alignment that will detect, align, and co-deposit multiple layers of coatings and print < 1-micron (1 µm) features using continuous process scalable for commercial production. (C) Developing scalable and reliable R2R processes for solution deposition of ultra-thin (<10 nm) films for active and passive materials. (D) Develop in-line multilayer coating technology on thin films with yields greater than 95%. (2) Target 8.2 Develop in-line instrumentation tools that will evaluate the quality of single and multilayer materials in-process. (A) Developing in-line QC technologies and methodologies for real-time identification of defects and expected product properties “in-use/application” during continuous processing at all size-scales with a focus on the “micro” and “nano” scale traces, lines, and devices, i.e., <1 μm at 300 ft./min for R2R processing in air and <10 nm at 20 ft./min for vacuum (B) Developing technologies to increase the measurement frequency of surface rheology without significant cost increases with a goal of a 10-nanometer in-line profilometry at a production rate of 100,000 square millimeters per minute (100,000 mm 2 /min).

42 ENGINEERING↗

DOE OSTI2023

LA100 Equity Strategies. Chapter 2: Procedural Justice

The LA100 Equity Strategies project synthesizes community guidance with robust research, modeling, and analysis to identify strategy options that can increase equitable outcomes in Los Angeles' clean energy transition. Grounded in the analysis of past and ongoing energy inequities and engagement with underserved communities, the project presents community-guided and community-tailored strategies that aim to operationalize recognition and procedural justice. This chapter focuses on procedural justice, examining priorities identified during the community engagement portion of the LA100 Equity Strategies project. This process, and our approach to partnering with community-based organizations (CBOs) and the communities they serve, was developed from the baseline analysis in Chapter 1, which centers on recognition justice, examining past and current inequities in LA. Recognition, procedural, and distributional justice are the three tenets of energy justice around which the LA100 Equity Strategies project is organized. Procedural justice prioritizes fair, equitable, and inclusive participation in the decision-making process. This tenet's practical application entails who is invited and able to participate, whose voices are considered as decisions are made, the co-development of procedures to inform this deliberative process, and who has access to formal measures of regulation and accountability. Engaging with Angelenos to examine the causes of inequities and identify impact areas and priorities that center community experiences, values, and goals represents a first step in developing energy equity strategies for the Los Angeles Department of Water and Power (LADWP) to achieve distributional justice - the just and equitable distribution of energy benefits and burdens in LA's energy transition. Equity, as community members insisted, is about making - and following through with - a commitment to prioritize historically underserved and overburdened communities. Community engagement is a principal method for operationalizing this commitment, guiding our analytic approach and potential equity strategies. Using procedural justice as an analytical tool, this chapter presents the LA100 Equity Strategies approach to community engagement from 2021 to 2023 and the results of this process in relation to community-identified barriers and burdens impacting procedural justice outcomes. We analyze the procedural elements of reaching the equity goals Angelenos set to inform future LADWP decision-making and program development.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

Developing a pipeline to expand the genetic code of diverse bacteria for microbial engineering

Microbial biotechnologies are key to addressing grand challenges to promote human health, reverse carbon emissions, recycle mixed plastic waste, remediate contaminated soils, and achieve sustainable economies. Synthetic biology has enabled design of diverse microbes and their proteins for useful purposes, but the narrowness of the natural genetic code limits functional diversity (e.g., biosynthesis) of engineered microbes. The natural genetic code defines the fundamental rules of translating genetic information into proteins comprised of 22 ‘canonical’ amino acids. However, using a technique called genetic code expansion (GCE), the chemical properties and therefore functions of proteins can be transformed by incorporation of one or more of ~200 chemically diverse ‘non-canonical’ amino acids. The effective application of genetic code expansion in diverse microbes has the potential to revolutionize biotechnology. However, despite over 50 years of research and its transformative potential, the application of genetic code expansion has been limited to a handful of bacterial species. In this project, we will perform three tasks to both overcome the barriers that prevent wide spread adoption of GCE as molecular tool and demonstrate its potential for biotechnological applications. Specifically, we will (1) develop a genetic engineering methodology that will enable use of GCE in a broad range of bacterial hosts, (2) use high-throughput functional genomics methods to identify physiological responses to both genetic code expansion and exposure to non-canonical amino acids in three different bacteria, and (3) demonstrate an application of GCE by selectively incorporate non-canonical amino acids into surface displayed peptides such as those used for biomining.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1991

Training and cockpit design to promote expert performance

The behavior of expert pilots in familiar situations is explored and the implications for better training programs and cockpit designs are stated. Experts in familiar operational situations performing highly practiced tasks are said to recognize and respond to complex situations using pattern recognition or intuition. For some tasks this class of behaviors is desirable; performance can be improved by reducing cognitive load and increasing speed and accuracy. Part-task training, training for monitoring and techniques for the transfer of knowledge can facilitate the development of these skills. Methods for promoting pattern recognition through pilot-aircraft interface design include the use of spatial presentations of information and providing triggering events. In some instances, the familiar, well-practiced behavior is not appropriate and it is desirable to prevent the response. When prevention is necessary, barriers can be constructed in the interface to remind the pilot of the inappropriateness of the response.

Chappell, Sheryl L.↗

NASA NTRS2015

Thermionic Properties of Carbon Based Nanomaterials Produced by Microhollow Cathode PECVD

Thermionic emission is the process in which materials at sufficiently high temperature spontaneously emit electrons. This process occurs when electrons in a material gain sufficient thermal energy from heating to overcome the material's potential barrier, referred to as the work function. For most bulk materials very high temperatures (greater than 1500 K) are needed to produce appreciable emission. Carbon‐based nanomaterials have shown significant promise as emission materials because of their low work functions, nanoscale geometry, and negative electron affinity. One method of producing these materials is through the process known as microhollow cathode PECVD. In a microhollow cathode plasma, high energy electrons oscillate at very high energies through the Pendel effect. These high energy electrons create numerous radical species and the technique has been shown to be an effective method of growing carbon based nanomaterials. In this work, we explore the thermionic emission properties of carbon based nanomaterials produced by microhollow cathode PECVD under a variety of synthesis conditions. Initial studies demonstrate measureable current at low temperatures (approximately 800 K) and work functions (approximately 3.3 eV) for these materials.

Haase, John R.↗