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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Industry Assessment and Initial Adaptive Protection System Design

This report presents the success merits, logic design details, and test plans for adaptive protection schemes for microgrids, secondary distribution networks, and radial distribution feeders. Success merits are presented in terms of challenges and issues which should be mitigated. The challenges and issues were identified during site-specific simulations and analysis presented in a prior report. The adaptive protection logic designs are presented in a vendor-neutral manner to make them readily adaptable to site--specific protection relays and controllers which support custom logic design. Vendor-specific implementations of the logic for the adaptive protection laboratory tests are also presented. The final section of the report presents details of the testing methodology, plans, and documentation for each of the three adaptive protection schemes.

14 SOLAR ENERGY↗
DOE OSTI2023

Hierarchical Data-Driven Protection for Microgrid with 100% Renewable Penetration: Preprint

The accurate detection and isolation of faults is critical for the reliable operation of microgrids (MGs). Traditional protection approaches are even more challenged for 100% renewable MGs because inverter-based resources (IBRs) are the only sources for fault current which are usually low and unpredictable/non-uniform. This calls for new protection scheme that can identify IBR fault responses and detect faults in MGs. Data-driven based protection can learn the pattern of IBR fault responses and make the correct decision to identify faults. Therefore, this paper presents a data-driven approach for fault localization in island MGs. The approach builds a training dataset of comprehensive fault scenarios that can be used to learn fault characteristics from processed measurements. The localization task is modeled as a binary classification problem at each relay, which simplifies the learning process. Then, a hierarchical decision mechanism is used to identify the fault location. The proposed approach is assessed using an exemplary MG with several grid-forming (GFM) and grid-following (GFL) inverters, where accurate estimation of fault location is achieved. The data-driven based protection approach developed in this paper provides a generic framework and useful guidance for power system protection engineers to achieve reliable protection for MGs with 100% renewables.

artificial intelligence↗
DOE OSTI2020

An Active‐Site Sulfonate Group Creates a Fast Water Oxidation Electrocatalyst That Exhibits High Activity in Acid

Abstract The storage of solar energy in chemical bonds will depend on pH‐universal catalysts that are not only impervious to acid, but actually thrive in it. Whereas other homogeneous water oxidation catalysts are less active in acid, we report a catalyst that maintained high electrocatalytic turnover frequency at pH values as low as 1.1 and 0.43 ( k cat =1501±608 s −1 and 831±254 s −1 , respectively). Moreover, current densities, related to catalytic reaction rates, ranged from 15 to 50 mA cm −2 mM −1 comparable to those reported for state‐of‐the‐art heterogeneous catalysts and 30 to 100 times greater than those measured for two prominent literature homogeneous catalysts at pH 1.1 and 0.43. The catalyst also exhibited excellent durability when a chemical oxidant was used (Ce IV , 7400 turnovers, TOF 0.88 s −1 ). Preliminary computational studies suggest that the unusual active‐site sulfonate group acts a proton relay even in strong acid, as intended.

Nash, Aaron G.↗
DOE OSTI2020

An Active–Site Sulfonate Group Creates a Fast Water Oxidation Electrocatalyst That Exhibits High Activity in Acid

The storage of solar energy in chemical bonds will depend on pH–universal catalysts that are not only impervious to acid, but actually thrive in it. Whereas other homogeneous water oxidation catalysts are less active in acid, we report a catalyst that maintained high electrocatalytic turnover frequency at pH values as low as 1.1 and 0.43 (k cat = 1501±608 s –1 and 831±254 s –1 , respectively). Moreover, current densities, related to catalytic reaction rates, ranged from 15 to 50 mA cm –2 mM –1 comparable to those reported for state–of–the–art heterogeneous catalysts and 30 to 100 times greater than those measured for two prominent literature homogeneous catalysts at pH 1.1 and 0.43. The catalyst also exhibited excellent durability when a chemical oxidant was used (Ce IV , 7400 turnovers, TOF 0.88 s –1 ). Here, preliminary computational studies suggest that the unusual active–site sulfonate group acts a proton relay even in strong acid, as intended.

14 SOLAR ENERGY↗
DOE OSTI2023

Electrogenetic signaling and information propagation for controlling microbial consortia via programmed lysis

To probe signal propagation and genetic actuation in microbial consortia, we have coopted the components of both redox and quorum sensing (QS) signaling into a communication network for guiding composition by “programming” cell lysis. Here, in this paper, we use an electrode to generate hydrogen peroxide as a redox cue that determines consortia composition. The oxidative stress regulon of Escherichia coli, OxyR, is employed to receive and transform this signal into a QS signal that coordinates the lysis of a subpopulation of cells. We examine a suite of information transfer modalities including “monoculture” and “transmitter-receiver” models, as well as a series of genetic circuits that introduce time-delays for altering information relay, thereby expanding design space. A simple mathematical model aids in developing communication schemes that accommodate the transient nature of redox signals and the “collective” attributes of QS signals. We suggest this platform methodology will be useful in understanding and controlling synthetic microbial consortia for a variety of applications, including biomanufacturing and biocontainment.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Mechanisms in the Synthesis of S -Alcohols with 1,4-NADH Biomimetic Co-factor N-Benzyl-1,4-dihydronicotinamide using Horse Liver Alcohol Dehydrogenase: A Hybrid Computational Study

The enantioselective reduction of prochiral ketones catalyzed by horse liver alcohol dehydrogenase (HLADH), was investigated via a hybrid computational approach, for molecular reactions involved in chiral synthesis of S-alcohols, when the natural co-factor, 1,4-dihyronicotinamide adenine dinucleotide, 1,4-NADH, was replaced with biomimetic co-factor, N-benzyl-1,4-dihydronicotinamide, 1. We surmised that different hydride and proton transfer mechanisms were involved using co-factor, 1. An alternative mechanism, where the hydride transfer step occurred, via an η 1 -keto-S-η 2 -5,6-1,4-dihydronicotinamide-Zn(II) complex, was previously investigated with a model of the HLADH-Zn(II) catalytic site (J. Organometal. Chem. 2021, 943, 121810). Presently, we studied canonical and alternative mechanisms compared to models of the entire enzyme structure. We disproved the η 2 -Zn(II) complex, and discovered a canonical hydride transfer from biomimetic 1,4-NADH, 1, to the Zn(II) bound prochiral ketone substrate, followed by a new proton relay, consisting of a water chain connecting His51 to Ser48 that accomplished the S-alkoxy anion's protonation to yield the final S-alcohol product. The HLADH catalysis, with biomimetic co-factor, 1, that replaced the ribose group, the 5'-diphosphate groups, and the adenine nucleotide with a N-benzyl group, has provided a new paradigm for the design of other structures of 1,4-NADH biomimetic co-factors, including their economic value in biocatalysis reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Cobalt Carbonyl Clusters Enable Independent Control of Two Proton Transfer Rates in the Mechanism for Hydrogen Evolution

Abstract Metal carbonyl clusters (MCC's) are atomically defined nanomaterials which can be characterized using the precise tools of molecular (electro)chemistry. HER mechanisms involve two proton transfer (PT) steps in the catalytic cycle. For HER catalyzed by [Co 11 C 2 (CO) 23 ] 3− ( 1 3− ), cyclic voltammetry measurements were used to determine the rate for PT1 as k PT1 =3×10 8 M −1 s −1 , whereas the rate for PT2 is k PT2 =3.7×10 3 M −1 s −1 . The fast, diffusion‐limited rate for PT1 is consistent with a previous report describing [Co 13 C 2 (CO) 24 ] 4− ( 2 4− ), with PT=2.9×10 9 M −1 s −1 . In both cases rate enhancement in PT1 is promoted by the many Co−Co bonds on the surface of the MCC that serve as PT sites: a statistical enhancement of rate akin to the effects of proton relays. In contrast, k PT2 varies and is five orders of magnitude slower for 1 2− compared with 2 4− . Thus, MCC's and nanomaterials offer an opportunity to enhance the rate for PT1 while maintaining thermochemical or kinetic control of PT2.

Pattanayak, Santanu↗
DOE OSTI2021

Hydrogen Evolution Mediated by Cobalt Diimine‐Dioxime Complexes: Insights into the Role of the Ligand Acid/Base Functionalities.

Abstract The benchmarking of the performance for H 2 evolution of cobalt diimine‐dioxime catalysts is provided based on a comprehensive study of their catalytic mechanism. The latter follows an ECE'CC pathway with intermediate formation of a Co(II)‐hydride intermediate and second protonation possibly at a basic site of the ligand, acting as a proton relay. This suggests an intramolecular coupling between the hydride and protonated ligand as the proton concentration‐independent rate‐determining step controlling the turnover frequency for H 2 evolution.

Sun, Dongyue↗
DOE OSTI2023

Mapping the Ultrafast Mechanistic Pathways of Co Photocatalysts in Pure Water through Time‐Resolved X‐ray Spectroscopy

Abstract Nanosecond time‐resolved X‐ray (tr‐XAS) and optical transient absorption spectroscopy (OTA) are applied to study 3 multimolecular photocatalytic systems with [Ru(bpy) 3 ] 2+ photoabsorber, ascorbic acid electron donor and Co catalysts with methylene ( 1 ), hydroxomethylene ( 2 ) and methyl ( 3 ) amine substituents in pure water. OTA and tr‐XAS of 1 and 2 show that the favored catalytic pathway involves reductive quenching of the excited photosensitizer and electron transfer to the catalyst to form a Co II square pyramidal intermediate with a bonded aqua molecule followed by a Co I square planar derivative that decays within ≈8 μs. By contrast, a Co I square pyramidal intermediate with a longer decay lifetime of ≈35 μs is formed from an analogous Co II geometry for 3 in H 2 O. These results highlight the protonation of Co I to form the elusive hydride species to be the rate limiting step and show that the catalytic rate can be enhanced through hydrogen containing pendant amines that act as H−H bond formation proton relays.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

EPR studies of ferredoxin in spinach and cyanobacterial thylakoids related to photosystem I-driven NADP + reduction

Photosynthetic light-dependent reactions occur in thylakoid membranes where embedded proteins capture light energy and convert it to chemical energy in the form of ATP and NADPH for use in carbon fixation. One of these integral membrane proteins is Photosystem I (PSI). PSI catalyzes light-driven transmembrane electron transfer from plastocyanin (Pc) to oxidized ferredoxin (Fd). Electrons from reduced Fd are used by the enzyme ferredoxin-NADP + reductase (FNR) for the reduction of NADP + to NADPH. Fd and Pc are both small soluble proteins whereas the larger FNR enzyme is associated with the membrane. To investigate electron shuttling between these diffusible and embedded proteins, thylakoid photoreduction of NADP + was studied. As isolated, both spinach and cyanobacterial thylakoids generate NADPH upon illumination without extraneous addition of Fd. These findings indicate that isolated thylakoids either (i) retain a “pool” of Fd which diffuses between PSI and membrane bound FNR or (ii) that a fraction of PSI is associated with Fd, with the membrane environment facilitating PSI-Fd-FNR interactions which enable multiple turnovers of the complex with a single Fd. To explore the functional association of Fd with PSI in thylakoids, electron paramagnetic resonance (EPR) spectroscopic methodologies were developed to distinguish the signals for the reduced Fe-S clusters of PSI and Fd. Temperature-dependent EPR studies show that the EPR signals of the terminal [4Fe-4S] cluster of PSI can be distinguished from the [2Fe-2S] cluster of Fd at > 30 K. At 50 K, the cw X-band EPR spectra of cyanobacterial and spinach thylakoids reduced with dithionite exhibit EPR signals of a [2Fe-2S] cluster with g-values g x = 2.05, g y = 1.96, and g z = 1.89, confirming that Fd is present in thylakoid preparations capable of NADP + photoreduction. Quantitation of the EPR signals of P 700 + and dithionite reduced Fd reveal that Fd is present at a ratio of ~ 1 Fd per PSI monomer in both spinach and cyanobacterial thylakoids. Light-driven electron transfer from PSI to Fd in thylakoids confirms Fd is functionally associated (< 0.4 Fd/PSI) with the acceptor end of PSI in isolated cyanobacterial thylakoids. Furthermore, these EPR experiments provide a benchmark for future spectroscopic characterization of Fd interactions involved in multistep relay of electrons following PSI charge separation in the context of photosynthetic thylakoid microenvironments.

Electron paramagnetic resonance↗
DOE OSTI2022

New data-driven approach to bridging power system protection gaps with deep learning

Protection is a critical function in power systems to avoid equipment damage, maintain personnel safety, and support system reliability. However, current protective relay technology cannot adequately protect equipment and personnel from effects of some events; these deficiencies are termed protection gaps. In this paper, a data-driven approach is proposed to complement traditional protection technology and distinguish fault conditions from transients caused by normal operations. A combined convolutional neural network and long short-term memory (CNN-LSTM) network is implemented to achieve data translation invariance and capture the temporal correlation of the time-series input data. As a result, the data-driven method can accurately detect system faults despite variation and noise in the input data. In addition, using the CNN-LSTM--based method avoids the complicated, manual feature extraction procedure required by many traditional data-driven methods. The effectiveness of the proposed approach is tested on two kinds of protection gaps: high-impedance faults and transformer inter-turn faults. Lastly, a transfer learning method is also proposed to address the common issue of data-driven methods for which real-world training data are scarce. Extensive study results demonstrate that the proposed approach can accurately bridge power system protection gaps.

42 ENGINEERING↗
DOE OSTI2022

AI-enabled traveling wave protection for microgrids

Grid forming inverters provide voltage and frequency regulations for microgrids; in the meantime, new challenges are introduced for microgrid protections. For instance, inverters’ control strategies can affect protection behaviors, and low short-circuit ratios and bi-directional power flows also make protection operations complex. Protection schemes based on conventional principles such as overcurrent and distance relays do not always provide reliable, sensitive, or selective operations. Here, we devise a traveling wave protection approach for microgrids using a wavelet-driven deep neural network named WaveletKernelNet (WKN). Compared with conventional methods, the presented approach provides enhanced sensitivity, higher selectivity, and better identification of various faults in microgrids. Extensive case studies validate the efficacy and excellent performance of the devised approach.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Development of a scintillator based fast-ion loss detector for the Wendelstein 7-X stellarator

A new scintillator based fast-ion loss detector (FILD) system has been designed for the Wendelstein 7-X (W7-X) stellarator. The mechanical design of the system is presented here along with engineering analyses of the system. This includes an assessment of the structural loads which also considers electromagnetic forces calculated for possible disruption scenarios as well as a mode frequency analysis of the system. Furthermore, an analysis of the thermal characteristics of the actively cooled probe head under prescribed steady state and transient heat loads is presented. Finally, the optical relay system is described and its properties used to forward model synthetic camera signals using the FILDSIM code and based on theoretical fast-ion losses incident on the probe head calculated using the ASCOT5 code.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Model Predictive Control of Discrete-Continuous Energy Systems via Generalized Disjunctive Programming

Generalized Disjunctive Programming (GDP) provides an alternative framework to model optimization problems with both discrete and continuous variables. The key idea behind GDP involves the use of logical disjunctions to represent discrete decisions in the continuous space, and logical propositions to denote algebraic constraints in the discrete space. Compared to traditional mixed-integer programming (MIP), the inherent logic structure in GDP yields tighter relaxations that are exploited by global branch and bound algorithms to improve solution quality. In this paper, we present a general GDP model for optimal control of hybrid systems that exhibit both discrete and continuous dynamics. Specifically, we use GDP to formulate a model predictive control (MPC) model for piecewise-affine systems with implicit switching logic. As an example, the GDP-based MPC approach is used as a supervisory control to improve energy efficiency in residential buildings with binary on/off, relay-based thermostats. A simulation study is used to demonstrate the validity of the proposed approach, and the improved solution quality compared to existing MIPbased control approaches.

Bhattacharya, Arnab↗
DOE OSTI2021

Spectroscopic and computational investigations of organometallic complexation of group 12 transition metals by methanobactins from Methylocystis sp. SB2

Methanotrophic bacteria catalyze the aerobic oxidation of methane to methanol using Cu-containing enzymes, thereby exerting a modulating influence on the global methane cycle. To facilitate the acquisition of Cu ions, some methanotrophic bacteria secrete small modified peptides known as “methanobactins,” which strongly bind Cu and function as an extracellular Cu recruitment relay, analogous to siderophores and Fe. In addition to Cu, methanobactins form complexes with other late transition metals, including the Group 12 transition metals Zn, Cd, and Hg, although the interplay among solution-phase configurations, metal interactions, and the spectroscopic signatures of methanobactin-metal complexes remains ambiguous. In this study, the complexation of Zn, Cd, and Hg by methanobactin from Methylocystis sp. strain SB2 was studied using a combination of absorbance, fluorescence, extended x-ray absorption fine structure (EXAFS) spectroscopy, and time-dependent density functional theory (TD-DFT) calculations. We report changes in sample absorbance and fluorescence spectral dynamics, which occur on a wide range of experimental timescales and characterize a clear stoichiometric complexation dependence. Mercury L3-edge EXAFS and TD-DFT calculations suggest a linear model for Hg--S coordination, and TD-DFT suggests a tetrahedral model for Zn 2+ and Cd 2+ . We observed an enhancement in the fluorescence of methanobactin upon interaction with transition metals and propose a mechanism of complexation-hindered isomerization drawing inspiration from the wild-type Green Fluorescent Protein active site. Collectively, our results represent the first combined computational and experimental spectroscopy study of methanobactins and shed new light on molecular interactions and dynamics that characterize complexes of methanobactins with Group 12 transition metals.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

A scalable digital platform for the use of digital twins in additive manufacturing

We report that while Additive Manufacturing promises to reshape the manufacturing landscape, challenges related to part, and process qualification hinder its widespread adoption. The Instance-Qualified approach seeks to qualify individual parts, even for processes with high variability, by leveraging the concept of a digital twin. This work proposes a scalable cyberphysical infrastructure to enable the construction and use of such digital twins. This work also introduces the concept of an Augmented Intelligence Relay, which allows Artificial Intelligence algorithms to predict component performance for a given application even when it is impractical to perform a large number of physical tests.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Dirhodium(II,II) Complexes as Panchromatic Single-Molecule Photocatalysts for Hydrogen Evolution

The growing global energy demand and climate change have prompted a shift from carbon-based fuels to sustainable energy sources. Hydrogen production by harnessing solar energy and using abundant proton sources represents an attractive approach to addressing this crisis. Single-molecule single-chromophore photocatalysts, capable of both absorbing the incident photon and catalyzing the chemical transformation, are able to circumvent energy losses present in multicomponent systems that require a photosensitizer and a catalyst, often employing additional redox relay molecules. Here, the series of complexes derived from cis-[Rh 2 (μ-DPhF) 2 (μ-bncn) 2 ] 2+ (1; DPhF = N,N′-diphenylformamidinate, bncn = benzo[c]cinnoline) discussed in this Account presents robust and air-stable single-molecule photocatalysts with panchromatic absorption from the ultraviolet spectral region to the near-infrared (NIR), with high turnover frequencies of ∼20 to 30 h –1 under red light irradiation. For comparison, other single-molecule hydrogen-evolving photocatalysts reported to date exhibit low photocatalytic efficiency, are not operable in the visible or NIR regions, and are unstable under an ambient atmosphere.

Absorption↗
DOE OSTI2026

NMR of Fully and Partially 13 C-Enriched Biomass Enhances Pendent Group Structural Characterization

Traditional solution-state NMR experiments may either fail or yield unsatisfactory results when employing fully- 13 C-labeled biomass due to complications arising from 13 C– 13 C coupling. Constant-time analogs of HSQC experiments mitigate such issues and deliver enhanced sensitivity. A rarely reported CT-HSQC-TOCSY experiment allows the proton coupling network to deliver much of the same value as the parent experiment on unlabeled or 10–15%- 13 C-labeled biomass polymers but with enhanced sensitivity. In the absence of a viable HMBC analog for long-range correlations, a relayed C–C experiment, i.e., via directly bonded 13 C-labeled networks, enables the reliable assignment of coupled carbons, with the added advantage of correlating the more elusive quaternaries. A C–C-FLOPSY experiment takes advantage of fully- 13 C-labeled materials for mapping extensive carbon networks in the complex polymer mixtures inherent in biomass. Various pendent groups (tricin units, cis- and trans-p-coumarates, and p -hydroxybenzoates) that adorn lignins, and the cis- and trans-ferulates on arabinoxylan polysaccharides, are exquisitely revealed in spectra from isolated lignins or whole-cell-wall materials from maize, sorghum, and poplar.

biopolymers↗