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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Data-driven key performance indicators and datasets for building energy flexibility: A review and perspectives

Energy flexibility, through short-term demand-side management (DSM) and energy storage technologies, is now seen as a major key to balancing the fluctuating supply in different energy grids with the energy demand of buildings. This is especially important when considering the intermittent nature of ever-growing renewable energy production, as well as the increasing dynamics of electricity demand in buildings. This paper provides a holistic review of (1) data-driven energy flexibility key performance indicators (KPIs) for buildings in the operational phase and (2) open datasets that can be used for testing energy flexibility KPIs. The review identifies a total of 48 data-driven energy flexibility KPIs from 87 recent and relevant publications. These KPIs were categorized and analyzed according to their type, complexity, scope, key stakeholders, data requirement, baseline requirement, resolution, and popularity. Moreover, 330 building datasets were collected and evaluated. Of those, 16 were deemed adequate to feature building performing demand response or building-to-grid (B2G) services. The DSM strategy, building scope, grid type, control strategy, needed data features, and usability of these selected 16 datasets were analyzed. This review reveals future opportunities to address limitations in the existing literature: (1) developing new data-driven methodologies to specifically evaluate different energy flexibility strategies and B2G services of existing buildings; (2) developing baseline-free KPIs that could be calculated from easily accessible building sensors and meter data; (3) devoting non-engineering efforts to promote building energy flexibility, standardizing data-driven energy flexibility quantification and verification processes; and (4) curating and analyzing datasets with proper description for energy flexibility assessm.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2018

Effect of Ring‐Fusion on Miscibility and Domain Purity: Key Factors Determining the Performance of PDI‐Based Nonfullerene Organic Solar Cells

Abstract Compared to the rapid development of nonfullerene organic solar cells (OSCs) based on the state‐of‐the‐art indacenodithiophene (IDT)‐based small molecule acceptors (SMAs), the progress for perylene diimide (PDI)‐based electron acceptors has lagged behind owing to the lack of understanding on the structure–morphology–performance relationship of PDI SMAs. Given the ease of synthesis for PDIs and their high intrinsic electron mobility, it is crucial to identify key material parameters that influence the polymer:PDI blend morphology and to develop rational approaches for molecular design toward high‐performance PDI‐based SMAs. In this study, three pairs of PDI‐based SMAs with and without ring‐fusion are investigated and it is found that ring‐fusion and domain purity are the key structural and morphological factors determining the fill factors (FFs) and efficiencies of PDI‐based nonfullerene OSCs. This data shows that nonfullerene OSCs based on the ring‐fused PDI‐based SMAs exhibit much higher average domain purity and thus increased charge mobilities, which lead to enhanced FFs compared to those solar cells based on nonfused PDIs. This is explained by higher Florry Huggins interaction parameters as observed by melting point depression measurements. This study suggests that increasing repulsive molecular interactions to lower the miscibility between the polymer donor and PDI acceptor is the key to improve the FF and performance of PDI‐based devices.

Hu, Huawei↗
DOE OSTI2011

Evolved Streptavidin Mutants Reveal Key Role of Loop Residue in High-affinity Binding

We have performed a detailed analysis of streptavidin variants with altered specificity towards desthiobiotin. In addition to changes in key residues which widen the ligand binding pocket and accommodate the more structurally flexible desthiobiotin, the data revealed the role of a key, non-active site mutation at the base of the flexible loop (S52G) which slows dissociation of this ligand by approximately sevenfold. Our data suggest that this mutation results in the loss of a stabilizing contact which keeps this loop open and accessible in the absence of ligand. When this mutation was introduced into the wild-type protein, destabilization of the opened loop conferred a {approx}10-fold decrease in both the on-rate and off-rate for the ligand biotin-4-fluoroscein. A similar effect was observed when this mutation was added to a monomeric form of this protein. Our results provide key insight into the role of the streptavidin flexible loop in ligand binding and maintaining high affinity interactions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Identifying key factors of the seawater intrusion model of Dagu river basin, Jiaozhou Bay

Highlights: • The key factors of seawater intrusion model is identified by mutual entropy analysis. • Precipitation rate and groundwater pumping are the key factors for seawater intrusion. • The hydraulic conductivity of zone 1 has significant influence on seawater intrusion. Seawater intrusion is a complex groundwater - seawater interaction process, and it is influenced by many factors from ground surface to underground, from groundwater to seawater. Generally, for seawater intrusion model, some model parameters and boundary conditions are always specified by model users’ personal experiences or literature's reference value. The defective model would damage the groundwater management for controlling and preventing seawater intrusion when making decisions are based on this model. In order to improve the reliability of seawater intrusion model, the influences of model inputs on output should be identified prior at optimizing model inputs. Dagu river basin, Jiaozhou Bay is one of the most serious areas of seawater intrusion in China, and it is chosen as the study area in this study. The seawater intrusion model of Dagu river basin is built based on a general program SEAWAT4. The key influence factors of model output are analyzed by two sensitivity analysis methods, i.e., stepwise regression and mutual entropy. The results demonstrated that the most important influence factors which have largest sensitivities to groundwater Cl{sup -} concentration are the precipitation rate and groundwater pumping in agriculture area. In addition, the hydraulic conductivity of zone 1 has a non-negligible influence on seawater intrusion process. Stepwise regression analysis is capable of identifying most important influence factor, and it can’t handle complicated nonlinear input-output relationship. Mutual entropy analysis is reliable for identifying the influence factors for complex seawater intrusion model.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Sensitivity and reliability of key electrochemical markers for detecting lithium plating during extreme fast charging

Lithium plating is one of the key challenges for enabling extreme fast charging (XFC, ≤10 to 15 min charging at ≥6C) in graphite-based lithium-ion batteries. Significant R&D effort has been focused on how to mitigate Li plating. Parallel effort is also being devoted to developing methods to detect Li plating when and if it happens during fast charging. In that regard, electrochemical (EC) signature-based detection techniques are less resource intensive, more convenient, and more practical from an end-user application perspective. However, a comprehensive understanding of key plating related EC signatures for extreme fast charging is presently unavailable. In particular, there exist distinct issues of unreliability with key plating-related EC signatures—e.g., incremental capacity (dQ.dV -1 ), differential OCV (dOCV.dt -1 ), end of lithiation (EOL) rest voltage—at XFC conditions, and the underlying reasons have not been explored and identified methodically. Using a comprehensive test matrix and XFC conditions with Li/graphite half cells, this article highlights the unreliability issues associated with the EC Li plating diagnostics and explains the underlying root cause. This study finds distinct sensitivity and unreliability issues with plating related dQ.dV -1 , dOCV.dt -1 , and EOL rest voltage signatures with charging rates. Furthermore, the complex interaction between graphite and plated Li that happens through multiple competing mechanisms —Li stripping and chemical intercalation— at different charging rates is at the core of the sensitivity and unreliability issue.

25 ENERGY STORAGE↗
DOE OSTI2025

Key Intermediate Nanostructures in the Self-Assembly of Amphiphilic Polypeptoids Revealed by Cryo-TEM

Amphiphilic copolypeptoids are known to form a variety of nanostructures (fibers, tubes, sheets, etc.), but the assembly mechanisms and key intermediates remain underexplored. This study investigates the intermediate structures formed during the early stages of self-assembly in diblock copolypeptoids using cryo-transmission electron microscopy (cryo-TEM). Here we focused on two diblock copolypeptoids, one with a free N-terminus and the other with a capped N-terminus, which ultimately form less-ordered nanofibers and well-ordered nanosheets, respectively. Through cryo-TEM imaging of vitrified solutions at various time points during the self-assembly process, the study identified micelles and vesicles as key intermediate structures. Notably, the formation of vesicles as intermediates is unusual in crystallization-driven self-assembly and suggests a unique pathway in polypeptoid self-assembly. The study provides direct imaging evidence of key intermediates in polypeptoid self-assembly, advancing the understanding of their self-assembly mechanisms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Molecular Insight into Substrate Recognition and Catalysis of Baeyer-Villiger Monooxygenase MtmOIV, the Key Frame-Modifying Enzyme in the Biosynthesis of Anticancer Agent Mithramycin

Baeyer–Villiger monooxygenases (BVMOs) have been shown to play key roles for the biosynthesis of important natural products. MtmOIV, a homodimeric FAD- and NADPH-dependent BVMO, catalyzes the key frame-modifying steps of the mithramycin biosynthetic pathway, including an oxidative C–C bond cleavage, by converting its natural substrate premithramycin B into mithramycin DK, the immediate precursor of mithramycin. The drastically improved protein structure of MtmOIV along with the high-resolution structure of MtmOIV in complex with its natural substrate premithramycin B are reported here, revealing previously undetected key residues that are important for substrate recognition and catalysis. Kinetic analyses of selected mutants allowed us to probe the substrate binding pocket of MtmOIV and also to discover the putative NADPH binding site. This is the first substrate-bound structure of MtmOIV providing new insights into substrate recognition and catalysis, which paves the way for the future design of a tailored enzyme for the chemo-enzymatic preparation of novel mithramycin analogues.

Bosserman, Mary A.↗
DOE OSTI2016

Practical challenges in quantum key distribution

Here, quantum key distribution (QKD) promises unconditional security in data communication and is currently being deployed in commercial applications. Nonetheless, before QKD can be widely adopted, it faces a number of important challenges such as secret key rate, distance, size, cost and practical security. Here, we survey those key challenges and the approaches that are currently being taken to address them.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Authentication of smart grid communications using quantum key distribution

Smart grid solutions enable utilities and customers to better monitor and control energy use via information and communications technology. Information technology is intended to improve the future electric grid’s reliability, efficiency, and sustainability by implementing advanced monitoring and control systems. However, leveraging modern communications systems also makes the grid vulnerable to cyberattacks. Here we report the first use of quantum key distribution (QKD) keys in the authentication of smart grid communications. In particular, we make such demonstration on a deployed electric utility fiber network. The developed method was prototyped in a software package to manage and utilize cryptographic keys to authenticate machine-to-machine communications used for supervisory control and data acquisition (SCADA). This demonstration showcases the feasibility of using QKD to improve the security of critical infrastructure, including future distributed energy resources (DERs), such as energy storage.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

A review of composite solid-state electrolytes for lithium batteries: fundamentals, key materials and advanced structures

All-solid-state lithium ion batteries (ASSLBs) are considered next-generation devices for energy storage due to their advantages in safety and potentially high energy density. As the key component in ASSLBs, solid-state electrolytes (SSEs) with non-flammability and good adaptability to lithium metal anodes have attracted extensive attention in recent years. Among the current SSEs, composite solid-state electrolytes (CSSEs) with multiple phases have greater flexibility to customize and combine the advantages of single-phase electrolytes, which have been widely investigated recently and regarded as promising candidates for commercial ASSLBs. Based on existing investigations, herein, we present a comprehensive overview of the recent developments in CSSEs. Initially, we introduce the historical development from solid-state ionic conductors to CSSEs, and then summarize the fundamentals including mechanisms of lithium ion transport, key evaluation parameters, design principles, and key materials. Finally, four main types of advanced structures for CSSEs are classified and highlighted according to the recent progress. Moreover, advanced characterization and computational simulation techniques including machine learning are reviewed for the first time, and the main challenges and perspectives of CSSEs are also provided for their future development.

25 ENERGY STORAGE↗
DOE OSTI2014

Quantum key distribution for 10 Gb/s dense wavelength division multiplexing networks

We demonstrate quantum key distribution (QKD) with bidirectional 10 Gb/s classical data channels in a single fiber using dense wavelength division multiplexing. Record secure key rates of 2.38 Mbps and fiber distances up to 70 km are achieved. Data channels are simultaneously monitored for error-free operation. The robustness of QKD is further demonstrated with a secure key rate of 445 kbps over 25 km, obtained in the presence of data lasers launching conventional 0 dBm power. We discuss the fundamental limit for the QKD performance in the multiplexing environment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Long-distance quantum key distribution with imperfect devices

Quantum key distribution over probabilistic quantum repeaters is addressed. We compare, under practical assumptions, two such schemes in terms of their secure key generation rate per memory, R{sub QKD}. The two schemes under investigation are the one proposed by Duan et al. in [Nat. 414, 413 (2001)] and that of Sangouard et al. proposed in [Phys. Rev. A 76, 050301 (2007)]. We consider various sources of imperfections in the latter protocol, such as a nonzero double-photon probability for the source, dark count per pulse, channel loss and inefficiencies in photodetectors and memories, to find the rate for different nesting levels. We determine the maximum value of the double-photon probability beyond which it is not possible to share a secret key anymore. We find the crossover distance for up to three nesting levels. We finally compare the two protocols.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Quantum key distribution with an entangled light emitting diode

Measurements performed on entangled photon pairs shared between two parties can allow unique quantum cryptographic keys to be formed, creating secure links between users. An advantage of using such entangled photon links is that they can be adapted to propagate entanglement to end users of quantum networks with only untrusted nodes. However, demonstrations of quantum key distribution with entangled photons have so far relied on sources optically excited with lasers. Here, we realize a quantum cryptography system based on an electrically driven entangled-light-emitting diode. Measurement bases are passively chosen and we show formation of an error-free quantum key. Our measurements also simultaneously reveal Bell's parameter for the detected light, which exceeds the threshold for quantum entanglement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Metagenome-assembled genome distribution and key functionality highlight importance of aerobic metabolism in Svalbard permafrost

Permafrost underlies a large portion of the land in the Northern Hemisphere. It is proposed to be an extreme habitat and home for cold-adaptive microbial communities. Upon thaw permafrost is predicted to exacerbate increasing global temperature trend, where awakening microbes decompose millennia old carbon stocks. Yet our knowledge on composition, functional potential and variance of permafrost microbiome remains limited. In this study, we conducted a deep comparative metagenomic analysis through a 2 m permafrost core from Svalbard, Norway to determine key permafrost microbiome in this climate sensitive island ecosystem. To do so, we developed comparative metagenomics methods on metagenomic-assembled genomes (MAG). We found that community composition in Svalbard soil horizons shifted markedly with depth: the dominant phylum switched from Acidobacteria and Proteobacteria in top soils (active layer) to Actinobacteria, Bacteroidetes, Chloroflexi and Proteobacteria in permafrost layers. Key metabolic potential propagated through permafrost depths revealed aerobic respiration and soil organic matter decomposition as key metabolic traits. We also found that Svalbard MAGs were enriched in genes involved in regulation of ammonium, sulfur and phosphate. Here, we provide a new perspective on how permafrost microbiome is shaped to acquire resources in competitive and limited resource conditions of deep Svalbard soils.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Structural adaptation of oxygen tolerance in 4-hydroxybutyrl-CoA dehydratase, a key enzyme of archaeal carbon fixation

Abstract Autotrophic microorganisms that convert inorganic carbon into organic matter were key players in the evolution of life on Earth. As the early atmosphere became oxygenated, microorganisms needed to develop mechanisms for oxygen protection, especially those relying on enzymes containing oxygen-sensitive metal clusters (e.g., Fe-S). Here we investigated how 4-hydroxybutyryl-CoA dehydratase (4HBD) - the key enzyme of the 3-hydroxypropionate/4-hydroxybutyrate (HP/HB) cycle for CO 2 -fixation - adapted as conditions shifted from anoxic to oxic. 4HBD is found in both anaerobic bacteria and aerobic ammonia-oxidizing archaea (AOA). The oxygen-sensitive bacterial 4HBD and oxygen-tolerant archaeal 4HBD share 59 % amino acid identity. To examine the structural basis of oxygen tolerance in archaeal 4HBD, we determined the atomic resolution structure of the enzyme. Two tunnels providing access to the canonical [4Fe-4S] cluster in oxygen-sensitive bacterial 4HBD were closed with four conserved mutations found in all aerobic AOA and other archaea. Further biochemical experiments and molecular dynamics simulations support our findings that restricting access to the active site is the key to oxygen tolerance, explaining how active site evolution drove a major evolutionary transition. Significance statement Autotrophy (primary production) was the first life strategy on Earth. Before photosynthesis (using solar energy to fix carbon dioxide), life relied on chemical reactions for energy. These chemosynthetic reactions are present in all domains of life, including archaea possessing the most energy-efficient carbon fixation pathway - the 3-hydroxypropionate/4-hydroxybutyrate cycle. This efficiency results from enzyme modifications, including enhanced enzyme stability and catalysis of multiple reactions. We reveal the first structure of aerobic 4-hydroxybutyryl-CoA dehydratase (4HBD) from ammonia-oxidizing archaea. These archaea are among the most abundant organisms on the planet, and their 4HBD active site evolved oxygen tolerance to support aerobic metabolism. This modification can provide further insight into enzyme evolution on early earth, as photosynthesis developed and began oxygenating the atmosphere.

DeMirci, Hasan (ORCID:0000000291355397)↗
DOE OSTI2021

Experimental decoy-state Bennett-Brassard 1984 quantum key distribution through a turbulent channel

In free-space quantum key distribution (QKD) in turbulent conditions, scattering and beam wandering cause intensity fluctuations which decrease the detected signal-to-noise ratio. This effect can be mitigated by rejecting received bits when the channel's transmittance is below a threshold. Thus, the overall error rate is reduced and the secure key rate increases despite the deletion of bits. In this work, we implement recently proposed selection methods focusing on the prefixed-threshold real-time selection (P-RTS) where a cutoff can be chosen prior to data collection and independently of the transmittance distribution. We perform finite-size decoy-state Bennett-Brassard 1984 QKD in a laboratory setting where we simulate the atmospheric turbulence using an acousto-optical modulator. We show that P-RTS can yield considerably higher secure key rates for a wide range of the atmospheric channel parameters. In addition, we evaluate the performance of the P-RTS method for a realistically finite sample size. We demonstrate that a near-optimal selection threshold can be predetermined even with imperfect knowledge of the channel transmittance distribution parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Dynamic attenuation scheme in measurement-device-independent quantum key distribution over turbulent channels

Measurement-device-independent quantum key distribution (MDI QKD) offers great security in practice because it removes all detector side channels. However, conducting MDI QKD over free-space channels is challenging. One of the largest culprits is the mismatched transmittance of the two independent turbulent channels causing a reduced Hong-Ou-Mandel visibility and thus a lower secret key rate. Here we introduce a dynamic attenuation scheme, where the transmittance of each of the two channels is monitored in real time by transmitting bright light pulses from each users to the measurement device. Based on the measured channel transmittance, a suitable amount of attenuation is introduced to the low-loss channel at the measurement device. Our simulation results show a significant improvement of QKD performance, especially when using short raw keys.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Practical private database queries based on a quantum-key-distribution protocol

Private queries allow a user, Alice, to learn an element of a database held by a provider, Bob, without revealing which element she is interested in, while limiting her information about the other elements. We propose to implement private queries based on a quantum-key-distribution protocol, with changes only in the classical postprocessing of the key. This approach makes our scheme both easy to implement and loss tolerant. While unconditionally secure private queries are known to be impossible, we argue that an interesting degree of security can be achieved by relying on fundamental physical principles instead of unverifiable security assumptions in order to protect both the user and the database. We think that the scope exists for such practical private queries to become another remarkable application of quantum information in the footsteps of quantum key distribution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗