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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 OSTI2017

In Situ Probes of Capture and Decomposition of Chemical Warfare Agent Simulants by Zr-Based Metal Organic Frameworks

Zr-based metal organic frameworks (MOFs) have been recently shown to be among the fastest catalysts of nerve-agent hydrolysis in solution. We report a detailed study of the adsorption and decomposition of a nerve-agent simulant, dimethyl methylphosphonate (DMMP), on UiO-66, UiO-67, MOF-808, and NU-1000 using synchrotron-based X-ray powder diffraction, X-ray absorption, and infrared spectroscopy, which reveals key aspects of the reaction mechanism. The diffraction measurements indicate that all four MOFs adsorb DMMP (introduced at atmospheric pressures through a flow of helium or air) within the pore space. In addition, the combination of X-ray absorption and infrared spectra suggests direct coordination of DMMP to the Zr6 cores of all MOFs, which ultimately leads to decomposition to phosphonate products. These experimental probes into the mechanism of adsorption and decomposition of chemical warfare agent simulants on Zr-based MOFs open new opportunities in rational design of new and superior decontamination materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Perspectives on the Development of Oxide-Based Photocathodes for Solar Fuel Production

Photoelectrochemical cells (PECs), which use semiconductor electrodes (photoelectrodes) to absorb solar energy and perform chemical reactions, constitute one of the most attractive strategies to produce chemical fuels using renewable energy sources. Oxide-based photoelectrodes specifically have been intensively investigated for the construction of PECs due to their relatively inexpensive processing costs and better stability in aqueous media compared with other types of photoelectrodes. Although there have been many advancements in the development of oxide-based photoanodes, our understanding of oxide-based photocathodes remains limited. The goal of this Perspective is to examine the recent progress made in the field of oxide-based photocathodes and discuss future research directions. The photocathode systems considered here include binary and ternary Cu-based photocathodes and ternary Fe-based photocathodes. Here, we assessed the characteristics and major advantages and drawbacks of each system and identified the most critical research gaps. The insights and discussions provided in this Perspective will serve as useful resources for the design of future studies, leading to the development of more efficient and practical PECs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

A lithium–oxygen battery based on lithium superoxide

Batteries based on sodium superoxide and on potassium superoxide have recently been reported(1-3). But, there have been no reports of a battery based on lithium superoxide (LiO 2 ), despite much research(4-8) into the lithium-oxygen (Li-O 2 ) battery because of its potential high energy density. Several studies(9-16) of Li-O 2 batteries have found evidence of LiO 2 being formed as one component of the discharge product along with lithium peroxide (Li 2 O 2 ). In addition, theoretical calculations have indicated that some forms of LiO 2 may have a long lifetime(17). Our studies also suggest that it might be possible to form LiO 2 alone for use in a battery. However, solid LiO 2 has been difficult to synthesize in pure form(18) because it is thermodynamically unstable with respect to disproportionation, giving Li 2 O 2 (refs 19, 20). We show that crystalline LiO 2 can be stabilized in a Li-O 2 battery by using a suitable graphene-based cathode. Various characterization techniques reveal no evidence for the presence of Li 2 O 2 . A novel templating growth mechanism involving the use of iridium nanoparticles on the cathode surface may be responsible for the growth of crystalline LiO 2 . Our results demonstrate that the LiO 2 formed in the Li-O 2 battery is stable enough for the battery to be repeatedly charged and discharged with a very low charge potential (about 3.2 volts). We also anticipate that this discovery will lead to methods of synthesizing and stabilizing LiO 2 , which could open the way to high-energy-density batteries based on LiO 2 as well as to other possible uses of this compound, such as oxygen storage.

25 ENERGY STORAGE↗
DOE OSTI2018

A flavin-based extracellular electron transfer mechanism in diverse Gram-positive bacteria

Extracellular electron transfer (EET) describes microbial bioelectrochemical processes in which electrons are transferred from the cytosol to the exterior of the cell. Mineral-respiring bacteria use elaborate haem-based electron transfer mechanisms but the existence and mechanistic basis of other EETs remain largely unknown. Here we show that the food-borne pathogen Listeria monocytogenes uses a distinctive flavin-based EET mechanism to deliver electrons to iron or an electrode. By performing a forward genetic screen to identify L. monocytogenes mutants with diminished extracellular ferric iron reductase activity, we identified an eight-gene locus that is responsible for EET. This locus encodes a specialized NADH dehydrogenase that segregates EET from aerobic respiration by channelling electrons to a discrete membrane-localized quinone pool. Other proteins facilitate the assembly of an abundant extracellular flavoprotein that, in conjunction with free-molecule flavin shuttles, mediates electron transfer to extracellular acceptors. This system thus establishes a simple electron conduit that is compatible with the single-membrane structure of the Gram-positive cell. Activation of EET supports growth on non-fermentable carbon sources, and an EET mutant exhibited a competitive defect within the mouse gastrointestinal tract. Orthologues of the genes responsible for EET are present in hundreds of species across the Firmicutes phylum, including multiple pathogens and commensal members of the intestinal microbiota, and correlate with EET activity in assayed strains. These findings suggest a greater prevalence of EET-based growth capabilities and establish a previously underappreciated relevance for electrogenic bacteria across diverse environments, including host-associated microbial communities and infectious disease.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Current-based detection of nonlocal spin transport in graphene for spin-based logic applications

Graphene has been proposed for novel spintronic devices due to its robust and efficient spin transport properties at room temperature. Some of the most promising proposals require current-based readout for integration purposes, but the current-based detection of spin accumulation has not yet been developed. In this work, we demonstrate current-based detection of spin transport in graphene using a modified nonlocal geometry. By adding a variable shunt resistor in parallel to the nonlocal voltmeter, we are able to systematically cross over from the conventional voltage-based detection to current-based detection. As the shunt resistor is reduced, the output current from the spin accumulation increases as the shunt resistance drops below a characteristic value R*. We analyze this behavior using a one-dimensional drift-diffusion model, which accounts well for the observed behavior. These results provide the experimental and theoretical foundation for current-based detection of nonlocal spin transport.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Kitaev models based on unitary quantum groupoids

We establish a generalization of Kitaev models based on unitary quantum groupoids. In particular, when inputting a Kitaev-Kong quantum groupoid H{sub C}, we show that the ground state manifold of the generalized model is canonically isomorphic to that of the Levin-Wen model based on a unitary fusion category C. Therefore, the generalized Kitaev models provide realizations of the target space of the Turaev-Viro topological quantum field theory based on C.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Optimized mirror shape tuning using beam weightings based on distance, angle of incidence, reflectivity, and power

For glancing-incidence optical systems, such as short-wavelength optics used for nano-focusing, incorporating physical factors in the calculations used for shape optimization can improve performance. Wavefront metrology, including the measurement of a mirror's shape or slope, is routinely used as input for mirror figure optimization on mirrors that can be bent, actuated, positioned, or aligned. Modeling shows that when the incident power distribution, distance from focus, angle of incidence, and the spatially varying reflectivity are included in the optimization, higher Strehl ratios can be achieved. Following the works of Maréchal and Mahajan, optimization of the Strehl ratio (for peak intensity with a coherently illuminated system) occurs when the expectation value of the phase error's variance is minimized. We describe an optimization procedure based on regression analysis that incorporates these physical parameters. This approach is suitable for coherently illuminated systems of nearly diffraction-limited quality. Mathematically, this work is an enhancement of the methods commonly applied for ex situ alignment based on uniform weighting of all points on the surface (or a sub-region of the surface). It follows a similar approach to the optimization of apodized and non-uniformly illuminated optical systems. Significantly, it reaches a different conclusion than a more recent approach based on minimization of focal plane ray errors.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

Market-based Policies for Non-Proliferation

Access to weapons-useable fissile material—highly enriched uranium and separated plutonium—is the primary technical barrier to nuclear weapons development. Nuclear non-proliferation policy is largely concerned with the secure distribution and use of these materials and the technologies that produce them. To the extent that both materials and technologies are traded in markets, the problem may be viewed as one of regulating markets to give an acceptable set of allocative outcomes. While a laissez-faire approach to these markets was rejected long ago, most current policy is based on prescribed or proscribed behavior rather than market incentives. “Market-based” non-proliferation policies would act through incentives in the nuclear materials and technology markets rather than by prescribing outcomes or behavior. Possible polices of this sort include subsidized enrichment services, credits to impute value to spent nuclear fuel, and new markets for special scarce nuclear materials. While market-based policies will not replace command-and-control policies entirely, they could lead to efficient regulation which suffices for most market participants, reserving special, more discriminatory instruments for the few hard cases.

nulcear fuel markets, nonproliferation, SWU↗
DOE OSTI2025

Dark Energy Survey Year 3 results: Simulation-based cosmological inference with wavelet harmonics, scattering transforms, and moments of weak lensing mass maps. II. cosmological results

Here, we present a simulation-based cosmological analysis using a combination of Gaussian and non-Gaussian statistics of the weak lensing mass (convergence) maps from the first three years of the Dark Energy Survey. We implement the following: (1) second and third moments; (2) wavelet phase harmonics; (3) the scattering transform. Our analysis is fully based on simulations, spans a space of seven 𝑤 Cold Dark Matter (𝑤⁢ CDM) cosmological parameters, and forward models the most relevant sources of systematics inherent in the data: masks, noise variations, clustering of the sources, intrinsic alignments, and shear and redshift calibration. We implement a neural network compression of the summary statistics, and we estimate the parameter posteriors using a simulation-based inference approach. Including and combining different non-Gaussian statistics is a powerful tool that strongly improves constraints over Gaussian statistics (in our case, the second moments); in particular, the figure of merit (𝑆 8 , Ω m ) is improved by 70% (Λ ⁢CDM) and 90% (𝑤 ⁢CDM). When all the summary statistics are combined, we achieve a 2% constraint on the amplitude of fluctuations parameter 𝑆 8 ≡ 𝜎 8 ⁢(Ω m /0.3) 0.5 , obtaining 𝑆 8 = 0.794 ±0.017 (Λ⁢ CDM) and 𝑆 8 = 0.817 ±0.021 (𝑤 ⁢CDM), and a ∼10% constraint on Ω m , obtaining Ω m =0.259 ±0.025 (Λ ⁢CDM) and Ω m = 0.273 ±0.029 (𝑤⁢ CDM). In the context of the 𝑤⁢ CDM scenario, these statistics also strengthen the constraints on the parameter 𝑤, obtaining 𝑤 <−0.72. The constraints from different statistics are shown to be internally consistent (with a 𝑝-value>0.1 for all combinations of statistics examined). We compare our results to other weak lensing results from the first three years of the Dark Energy Survey data, finding good consistency; we also compare with results from external datasets, such as planck constraints from the cosmic microwave background, finding statistical agreement, with discrepancies no greater than <2.2⁢𝜎.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Controller-Hardware-in-the-Loop Test Bed for Fast-Switching SiC-Based 50-kW PV Inverter

The recent advent of wideband gap power semiconductor devices will lay the path to the future power converters. These devices provide the advantage of high switching speed and lower losses. The high cost and high switching speeds of these devices provide a challenge in the development and validation of the fast switching inverter controls with accuracy of that of a hardware setup. In this paper an FPGA real-time simulator-based controller-hardware-in-the-loop (CHIL) testbed is used to verify the low-level and advanced inverter controls fast switching wide bandgap-based string photovoltaic inverter. The paper also includes development of the CHIL testbed, which is run at a time-step of 500 ns in order to implement 20 kHz switching frequency. The developed CHIL testbed is validated through experimental results from a three-phase, 50 kW, 480 VLLrms SiC devices based inverter.

14 SOLAR ENERGY↗
DOE OSTI2025

Spectral Clustering-Based Partitioning of Large-Scale Power Electronics-Based Power Systems for Small-Signal Stability Analysis

The nodal admittance matrix (NAM)-based approach is well-suited for small-signal stability analysis of large-scale power electronics-based power systems (PEPSs), as it preserves the system structure through its admittance matrix. Previous studies have explored partitioning such systems into subareas and interconnections to reduce computational burden; however, they lacked a formal algorithmic procedure for determining feasible partitions. While several grid partitioning methods, such as those based on graph theory or machine learning, exist in the literature, they cannot be directly applied to NAM-based analysis due to differing objectives and constraints. Here, this paper addresses this gap by presenting a systematic, step-by-step procedure for applying a spectral partitioning algorithm that yields a division of the system into subareas suitable for NAM-based analysis. The computational complexity of the proposed method is also derived to demonstrate its efficiency and justify the practicality of the resulting subarea decomposition. The performance of the partitioning method is evaluated by applying the spectral clustering-derived subareas and interconnections to the NAM-based partitioning approach on a 140-bus system. Computational times for the full-system and partitioned NAM analyses are compared using MATLAB. Additionally, PSCAD simulations of the complete system and partitioned subareas are carried out to verify the effectiveness of the proposed method.

Nupur [Univ. of Tennessee, Knoxville, TN (United S↗
DOE OSTI2020

Performance and Techno-Economic Evaluation of a Three-Phase, 50-kW SiC-Based PV Inverter

The technical capabilities and benefits of silicon carbide (SiC) compared to silicon (Si) based power electronics converters as well as the premium associated with using SiC instead of Si are well understood. This work proves that the benefits provided by SiC, such as increased efficiency, would result in a lower levelized cost of energy (LCOE) compared to both commercially available, state-of-the-art inverters and the benchmark commercial system cost calculated for the U.S. Department of Energy Solar Energy Technologies Office's SunShot program. The LCOE is calculated to be same as the commercial benchmark despite the installed system cost being 8% more than the benchmark. The LCOE calculation is based on both experiential values obtained from testing the SiC photovoltaic (PV) inverter and on the bottoms-up modeled volume cost for the same 50-kW SiC-based inverter. The PV system used for the LCOE model is also explained, and the system cost breakout is presented in this paper. Furthermore, multiple scenarios with variations in the PV system are presented to show their effect on the system LCOE.

14 SOLAR ENERGY↗
DOE OSTI2017

D–Q Impedance Based Stability Analysis and Parameter Design of Three-Phase Inverter-Based AC Power Systems

Small-signal stability is an important concern in three-phase inverter-based ac power systems. The impedance-based approach based on the generalized Nyquist stability criterion (GNC) can analyze the stability related with the medium and high-frequency modes of the systems. However,. the GNC involves the right-half-plane (RHP) pole calculation of return-ratio transfer function matrices, which cannot be avoided for stability analysis of complicated ac power systems. Therefore, it necessitates the detailed internal control information of the inverters, which is not normally available for commercial inverters. To address this issue, this paper introduces the component connection method (CCM) in the frequency domain for stability analysis in the synchronous d-q frame, by proposing a method of deriving the impedance matrix of the connection networks of inverter-based ac power systems. Demonstration on a two-area system and a microgrid shows that: The CCM-enabled approach can avoid the RHP pole calculation of return-ratio matrices and enables the stability analysis by using only the impedances of system components, which could be measured without the need for the internal information. A stability analysis method based on d-q impedances, the CCM, and the determinant-based GNC is also proposed to further simplify the analysis process. Inverter controller parameters can be designed as stability regions in parameter spaces, by repetitively applying the proposed stability analysis method. Simulation and experimental results verify the validity of the proposed stability analysis method and the parameter design approach.

42 ENGINEERING↗
DOE OSTI2019

Optimal Voltage Reference for Droop-Based DERs in Distribution Systems

Due to the newly issued standards on distributed energy resources (DERs), the droop-based operation modes (Q-V and P-V droops) become a requirement for all the interconnected DER units at the distribution level. Voltage references of the DER units can be assigned to improve the operational behavior of the distribution system in the smart grid context. This paper presents a novel formulation for optimally setting voltage reference of the droop-based DER units in distribution systems with the objective of minimizing the system ohmic loss. This problem is formulated as a mixed-integer quadratic convex optimization problem in MATLAB and solved by the MATLAB and CPLEX solvers. The IEEE 123-bus system and the EPRI test system Ckt5 are used to validate the proposed formulation. The result obtained from the proposed formulation is compared with the result of the original problem solved by the heuristic method. Based on the numerical study results, system loss can be reduced after the proposed voltage reference assignment. The computational expense of the new formulation is also much lower than that of the heuristic approach.

distributed energy resource integration↗
DOE OSTI2021

Predicting the Dissolution Rate of Borosilicate Glasses using QSPR analysis based on molecular dynamics simulations

Quantitative Structure Property Relationship (QSPR) analysis based on molecular dynamics (MD) simulations is a promising approach for establishing the composition-property relationships of glass and other materials with complex structures. A series of 20 borosilicate and boroaluminosilicate glasses have been modeled by using MD simulations with recently developed effective potentials. Short- and medium-range structures of these glasses were analyzed and, based on these structural information, QSPR analysis of the initial dissolution rate (r0) was made and compared with measured r0 at 90°C and pH 9 using various structural descriptors such as percentage of bridging oxygen species, network connectivity and average ring size. The structural descriptors, Fnet, containing energetic information such as single bond strength and other structural information were also used. It was found that overall network connectivity, average ring size and Fnet give reasonable predictions of the r0 of studied glasses, given the conditions that the glasses are homogeneous and dissolve congruently. Modifying glass compositions to account preferential release of modifiers gives a better prediction for incongruently dissolving glasses. The results were compared with our recent work of predicting glass dissolution behavior from compositions using the topological-constraints-based models.

Du, Jincheng↗
DOE OSTI2018

Genome-wide association studies and expression-based quantitative trait loci analyses reveal roles of HCT2 in caffeoylquinic acid biosynthesis and its regulation by defense-responsive transcription factors in Populus

3-O-caffeoylquinic acid, also known as chlorogenic acid (CGA), functions as an intermediate in lignin biosynthesis in the phenylpropanoid pathway. It is widely distributed among numerous plant species and acts as an antioxidant in both plants and animals. Using GC-MS, we discovered consistent and extreme variation in CGA content across a population of 739 4-yr-old Populus trichocarpa accessions. We performed genome-wide association studies (GWAS) from 917 P. trichocarpa accessions and expression-based quantitative trait loci (eQTL) analyses to identify key regulators. The GWAS and eQTL analyses resolved an overlapped interval encompassing a hydroxycinnamoyl-CoA:shikimate hydroxycinnamoyl transferase 2 (PtHCT2) that was significantly associated with CGA and partially characterized metabolite abundances. PtHCT2 leaf expression was significantly correlated with CGA abundance and it was regulated by cis-eQTLs containing W-box for WRKY binding. Among all nine PtHCT homologs, PtHCT2 is the only one that responds to infection by the fungal pathogen Sphaerulina musiva (a Populus pathogen). Validation using protoplast-based transient expression system suggests that PtHCT2 is regulated by the defense-responsive WRKY. These results are consistent with reports of CGA functioning as an antioxidant in response to biotic stress. This study provides insights into data-driven and omics-based inference of gene function in woody species.

Zhang, Jin↗
DOE OSTI2017

Task-based Parallel Computation of the Density Matrix in Quantum-based Molecular Dynamics using Graph Partitioning

Quantum-based molecular dynamics (QMD) is a highly accurate and transferable method for material science simulations. However, the time scales and system sizes accessible to QMD are typically limited to picoseconds and a few hundred atoms. These constraints arise due to expensive self-consistent ground-state electronic structure calculations that can often scale cubically with the number of atoms. Linearly scaling methods depend on computing the density matrix P from the Hamiltonian matrix H by exploiting the sparsity in both matrices. The second-order spectral projection (SP2) algorithm is an O(N) algorithm that computes P with a sequence of 40 - 50 matrix-matrix multiplications. In this paper, we present task-based implementations of a recently developed data-parallel graph-based approach to the SP2 algorithm, G-SP2. We represent the density matrix P as an undirected graph and use graph partitioning techniques to divide the computation into smaller independent tasks. The partitions thus obtained are generally not of equal size and give rise to undesirable load imbalances in standard MPI-based implementations. This load-balancing challenge can be mitigated by dynamically scheduling parallel computations at runtime using task-based programming models. We develop task-based implementations of the data-parallel G-SP2 algorithm using both Intel's Concurrent Collections (CnC) as well as the Charm++ programming model and evaluate these implementations for future use. Scaling and performance results of our implementations are investigated for representative segments of QMD simulations for solvated protein systems containing more than 10,000 atoms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Effect of Ammonia on the Electrocatalysis of Oxygen Reduction Reaction in Base

We investigated the effect of ammonia on the activity of seven benchmark oxygen reduction reaction (ORR) electrocatalysts, Pt/C, Pd/C, Au/C, Ag/C, commercial Fe–N–C, zeolitic imidazolate framework (ZIF)-based Fe–N–C (Fe-ZIF), and ZIF-based Fe,Co–N–C (Fe,Co-ZIF) in alkaline media and direct ammonia fuel cell (DAFC) relevant conditions using a rotating disk electrode. We found that ammonia exposure causes considerable ORR activity loss for all studied electrocatalysts. Should we rank the electrocatalysts in terms of their ORR activity loss and their irreversible ORR activity loss as the result of exposure to ammonia (from the highest loss to the lowest loss), we get Au/C > Pt/C ≈ Pd/C > Ag/C » commercial Fe–N–C > Fe-ZIF ≈ Fe,Co-ZIF and Pd/C > Au/C > Ag/C > commercial Fe–N–C > Fe-ZIF ≈ Fe,Co-ZIF > Pt/C, respectively. The ammonia oxidation reaction activity and adsorptive properties of the Gerisher-Mauerer reaction intermediates do not govern the trend of the ORR activity loss of Pt/C, Pd/C, Au/C, and Ag/C electrocatalysts. Notably, we found that Pt/C electrocatalyst shows the lowest irreversible ORR activity loss, while Fe-ZIF and Fe,Co-ZIF electrocatalysts show the lowest overall ORR activity loss. Our comprehensive study suggests that Pt-based, Fe-ZIF, and Fe,Co-ZIF electrocatalysts are promising cathode candidates for future DAFCs.

Abbasi, Reza (ORCID:0000000249384151)↗