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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

IS Process Hydrogen Production Test for Components and System Made of Industrial Structural Material (II) - H{sub 2}SO{sub 4} decomposition, HI Distillation, and HI Decomposition Section - 18629

Japan Atomic Energy Agency (JAEA) has been conducting research and development on the thermochemical iodine sulfur (IS) process for nuclear-powered hydrogen production. The IS process is one of the promising candidates of heat application of High-Temperature Gas-Cooled Reactors. The IS process consists of three chemical reactions: Bunsen reaction, hydriodic acid (HI) decomposition and sulfuric acid (H{sub 2}SO{sub 4}) decomposition. It is necessary for component materials to have high corrosion resistance because high-temperature strong acids such as HI and H{sub 2}SO{sub 4} are used in the IS process. JAEA, so far, achieved to produce hydrogen for one week continuously with a hydrogen production rate of approximately 30 NL/h by a test apparatus made of glass and fluoro-resin material. As a next step toward practical application, we test-fabricated main components, that is, Bunsen reactor, sulfuric acid decomposer, and HI decomposer, made of industrial materials and investigated their integrity in the practical corrosive environments of the IS process. Based on their results, we have constructed a 100 NL/h-H{sub 2}-scale test apparatus made of industrial materials. This test apparatus is divided by chemical reaction and unit operation into five sections: Bunsen section, H{sub 2}SO{sub 4} decomposition section, HI concentration section, HI distillation section, and HI decomposition section. First, we investigated performance of components in each section. This report discusses test results of the H{sub 2}SO{sub 4} decomposition section, HI distillation section, and HI decomposition section. (authors)

08 HYDROGEN↗
DOE OSTI2015

Incorporating microbial dormancy dynamics into soil decomposition models to improve quantification of soil carbon dynamics of northern temperate forests

Abstract Soil carbon dynamics of terrestrial ecosystems play a significant role in the global carbon cycle. Microbial‐based decomposition models have seen much growth recently for quantifying this role, yet dormancy as a common strategy used by microorganisms has not usually been represented and tested in these models against field observations. Here we developed an explicit microbial‐enzyme decomposition model and examined model performance with and without representation of microbial dormancy at six temperate forest sites of different forest types. We then extrapolated the model to global temperate forest ecosystems to investigate biogeochemical controls on soil heterotrophic respiration and microbial dormancy dynamics at different temporal‐spatial scales. The dormancy model consistently produced better match with field‐observed heterotrophic soil CO 2 efflux ( R H ) than the no dormancy model. Our regional modeling results further indicated that models with dormancy were able to produce more realistic magnitude of microbial biomass (<2% of soil organic carbon) and soil R H (7.5 ± 2.4 Pg C yr −1 ). Spatial correlation analysis showed that soil organic carbon content was the dominating factor (correlation coefficient = 0.4–0.6) in the simulated spatial pattern of soil R H with both models. In contrast to strong temporal and local controls of soil temperature and moisture on microbial dormancy, our modeling results showed that soil carbon‐to‐nitrogen ratio (C:N) was a major regulating factor at regional scales (correlation coefficient = −0.43 to −0.58), indicating scale‐dependent biogeochemical controls on microbial dynamics. Our findings suggest that incorporating microbial dormancy could improve the realism of microbial‐based decomposition models and enhance the integration of soil experiments and mechanistically based modeling.

He, Yujie↗
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 OSTI2018

Embedding spatial decomposition in parareal in time power system simulation

We propose an approach for combining two decompositions in power system simulation, temporal and spatial, with a goal to achieve faster simulation time than utilizing either one of them alone. The proposed approach builds upon the structure of the Parareal algorithm for temporal decomposition and explores an efficient way of embedding the spatial decomposition into its coarse and fine solutions. This introduces two types of simultaneous parallelism in power system simulations - parallelism between system areas and between coarse integration intervals for time integration. The results from the application of the proposed approach are shown on a two-area system comprised of the IEEE 16-machine, 68-bus, and the IEEE 50-machine, 145-bus system.

Duan, Nan↗
DOE OSTI2023

CP decomposition for tensors via alternating least squares with QR decomposition

The CP tensor decomposition is used in applications such as machine learning and signal processing to discover latent low-rank structure in multidimensional data. Computing a CP decomposition via an alternating least squares (ALS) method reduces the problem to several linear least squares problems. The standard way to solve these linear least squares subproblems is to use the normal equations, which inherit special tensor structure that can be exploited for computational efficiency. However, the normal equations are sensitive to numerical ill-conditioning, which can compromise the results of the decomposition. In this paper, we develop versions of the CP-ALS algorithm using the QR decomposition and the singular value decomposition, which are more numerically stable than the normal equations, to solve the linear least squares problems. Our algorithms utilize the tensor structure of the CP-ALS subproblems efficiently, have the same complexity as the standard CP-ALS algorithm when the input is dense and the rank is small, and are shown via examples to produce more stable results when ill-conditioning is present. Our MATLAB implementation achieves the same running time as the standard algorithm for small ranks, and we show that the new methods can obtain lower approximation error.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Design and characterization of a solar-enhanced microwave plasma reactor for atmospheric pressure carbon dioxide decomposition

The decomposition of carbon dioxide (CO 2 ) is a main step in carbon re-utilization approaches aimed to fulfill fuels and chemicals demands and mitigate environmental emissions. Plasmachemical CO 2 decomposition processes can be highly efficient; however, their reliance on electrical energy can limit their economic viability and sustainability advantage. In contrast, solar thermochemical CO 2 decomposition approaches can have limited efficiency, but their direct use of the most abundant form of renewable energy affords them the greatest sustainability potential. Solar-Enhanced Microwave Plasma (SEMP) chemical synthesis, based on the direct interaction between microwave plasma and concentrated solar radiation, is investigated as a novel approach to combine the advantages of plasmachemical and solar thermochemical processes. SEMP is motivated by the potential for synergistic effects between solar photons and plasma species, implied by the markedly greater spectral absorption of nonequilibrium CO 2 plasma compared to that of equilibrium CO 2 , to lead to enhanced chemical decomposition. The design, development, and characterization of a SEMP reactor for atmospheric pressure CO 2 decomposition is presented. The reactor is powered by a 1.25 kW magnetron and by up to 525 W of incident radiative power from a high-flux solar simulator. Experimental results reveal that the microwave plasma absorbs up to 20% of concentrated solar radiation at a solar-to-electrical power ratio of 0.5, and that relative absorption decreases with increasing solar input power. Yet, conversion efficiency and plasma energy efficiency increase with increasing solar power, up to 9% and 25% respectively, for a solar-to-electrical power ratio of 0.75. The enhanced process performance appears to be a consequence of the greater power density in the plasma caused by the direct absorption of solar radiation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Ethanol Decomposition on Pd–Au Alloy Catalysts

The mechanisms of ethanol (EtOH) decomposition via C–C or C–O bond cleavage on alloy surfaces are currently not well understood. Here, we model EtOH decomposition on close-packed Pd–Au catalytic surfaces using density functional theory (DFT) calculations and derived Brønsted–Evans–Polanyi (BEP) relationships. Three characteristic Pd–Au surfaces are considered, Pd 1 Au 2 (111), Pd 2 Au 1 (111), and a Pd monolayer (ML), Pd ML (111), on a Au substrate. We show that, on close-packed Pd–Au surfaces, the C–C bond is easier to cleave than C–O, indicating that the formation of CH 4 and CO is favored as the products of EtOH decomposition. Interestingly, we find that, though the C–C and C–O activation barriers on Pd ML (111) are generally lower than those on the other two surfaces, it is less active for EtOH decomposition due to a slow release of H 2 and possible carbon coking. Pd 2 Au 1 (111), on the other hand, has a higher theoretical reaction rate due to facile H 2 evolution from the surface and less carbon coking. A comparison of the surface d-band with the activation energy barriers shows that there is a trade-off between the barriers for C–C bond cleavage and H 2 association, with Pd 2 Au 1 (111) having the best performance. Temperature-programmed desorption experiments of EtOH on Pd/Au surfaces show significant C–C bond cleavage and both CH 4 and CO production on surfaces with Pd–Au interface sites. Furthermore, neither Auger electron spectroscopy nor EtOH reflection–adsorption infrared spectroscopy provide evidence of C–O bond cleavage. Finally, the experimental reaction rate for methane production from C–C bond cleavage was higher on surfaces with more Au present due to minimal carbon contamination and the promotion of product desorption. This combined theoretical and experimental study shows that, though Au is catalytically inactive for EtOH decomposition, it can dramatically promote the surface activity for EtOH steam reforming due to the existence of active Pd–Au surface ensemble sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Precipitation-site competition in duplex stainless steels: Cu clusters vs spinodal decomposition interfaces as nucleation sites during thermal aging

Competing microstructural evolution mechanisms can exist simultaneously when duplex stainless steels are operating for several decades in a high temperature service environment. Such competition between different microstructural evolution pathways can be difficult to ascertain using simple model alloy systems necessitating detailed structural and compositional analysis of phase transformation mechanisms in complex alloys Thus, in this study duplex stainless steels with complex but well understood chemistries were used to investigate the relative importance of different heterogeneous nucleation sites – specifically spinodal decomposition and Cu clustering – on precipitation of Ni-Si-Mn particles during long term thermal aging. Precipitation of Ni-Si-Mn particles in duplex stainless steels and ferritic steels during thermal aging and irradiation is known to have profound effect on mechanical properties. Using duplex stainless steels with custom modified compositions along with atom probe tomography characterization and first-passage kinetic Monte Carlo (FPKMC) simulations it is revealed that while the interface between Cr and Fe formed during spinodal decomposition can be a pathway for diffusion of Ni, Si, Mn, and Cu, it is not a site that encourages precipitation of Ni-Si-Mn rich particles. Instead, the presence of a higher concentration of Cu in these steels leads to formation of small Cu clusters with high energy interfaces that act as nucleation sites for Ni-Si-Mn particles because of its strong interaction particularly with Ni increasing the chemical driving force for precipitation. These results will help inform predictive models for the use of duplex stainless steels and other precipitation-hardened alloys for extended operation at high temperatures.

Duplex stainless steel, Thermal aging, Precipitati↗
DOE OSTI2020

Stochastic Gradients for Large-Scale Tensor Decomposition

Tensor decomposition is a well-known tool for multiway data analysis. This work proposes using stochastic gradients for efficient generalized canonical polyadic (GCP) tensor decomposition of large-scale tensors. GCP tensor decomposition is a recently proposed version of tensor decomposition that allows for a variety of loss functions such as Bernoulli loss for binary data or Huber loss for robust estimation. Here, the stochastic gradient is formed from randomly sampled elements of the tensor and is efficient because it can be computed using the sparse matricized-tensor times Khatri--Rao product tensor kernel. For dense tensors, we simply use uniform sampling. For sparse tensors, we propose two types of stratified sampling that give precedence to sampling nonzeros. Numerical results demonstrate the advantages of the proposed approach and its scalability to large-scale problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Catalytic Site Requirements for N2O Decomposition on Cu-, Co-, and Fe-SSZ-13 Zeolites

N2O decomposition is investigated on Cu, Co and Fe-exchanged SSZ-13 zeolite catalysts at relatively low metal loadings. The catalysts are synthesized by solution ion exchange, and subjected to X-ray diffraction (XRD), temperature-programed-reduction by H2 (H2-TPR), temperature-programed-reaction of N2O (N2O-TPR) coupled with in-situ transmission FTIR, and finally steady-state flow reaction tests. At low N2O pressures (< 0.05 kPa), all catalysts display pseudo first-order kinetics. From Arrhenius analysis, Cu and Fe-SSZ-13 display very different apparent activation energies but similar pre-exponential factors, suggesting their similar reaction mechanisms. N2O decomposition follows a dual-site mechanism, occurring on dimeric M-O-M sites in these catalysts, and O2 is formed by the combination of two O ad-atoms from two vicinal metal sites. Under low N2O pressure (0.05 kPa) and first-order kinetic regime, the reaction is limited by N-O cleavage on bare metal active sites. In comparison to Cu-SSZ-13, the much higher N2O decomposition rate over Fe-SSZ-13 is attributed to the much lower activation barriers for the N-O cleavage step. N2O decomposition occurs on isolated Co2+ ions in Co-SSZ-13. The rate-limiting step is N-O cleavage on an O-occupied Co site in the low-pressure first order kinetic regime. This single-site mechanism leads to much higher pre-exponential factors as compared to the dual-site mechanism. This beneficial factor for reaction rate enhancement, however, is compromised by the much higher activation barriers over this catalyst.

Lin, Fan↗
DOE OSTI2015

A parallel domain decomposition-based implicit method for the Cahn–Hilliard–Cook phase-field equation in 3D

We present a numerical algorithm for simulating the spinodal decomposition described by the three dimensional Cahn–Hilliard–Cook (CHC) equation, which is a fourth-order stochastic partial differential equation with a noise term. The equation is discretized in space and time based on a fully implicit, cell-centered finite difference scheme, with an adaptive time-stepping strategy designed to accelerate the progress to equilibrium. At each time step, a parallel Newton–Krylov–Schwarz algorithm is used to solve the nonlinear system. We discuss various numerical and computational challenges associated with the method. The numerical scheme is validated by a comparison with an explicit scheme of high accuracy (and unreasonably high cost). We present steady state solutions of the CHC equation in two and three dimensions. The effect of the thermal fluctuation on the spinodal decomposition process is studied. We show that the existence of the thermal fluctuation accelerates the spinodal decomposition process and that the final steady morphology is sensitive to the stochastic noise. We also show the evolution of the energies and statistical moments. In terms of the parallel performance, it is found that the implicit domain decomposition approach scales well on supercomputers with a large number of processors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Microscale water distribution and its effects on organic carbon decomposition in unsaturated soils

Microscale water distribution in the subsurface is key to many geochemical and biogeochemical reactions. This study investigated microscale water distribution and movement in unsaturated soils using micro-continuum hydrodynamic models, and examined the effect of microscale water distribution on organic carbon (C) decomposition using a micro-continuum biogeochemical reaction model. The micro-continuum hydrodynamic model that relates capillary pressure to porosity captured the measured water imbibition curve at the core scale, and exhibited reasonable water distribution and movement at the microscale. The simulations of organic C decomposition illustrate that microscale water distribution strongly affected the distribution of C decomposition rates by regulating the availability of dissolved organic C and oxygen. Particularly, changes in water distribution altered the location and intensity of reactive hotspots and thereby CO2 flux from soils. The microscale interactions between water content and organic C decomposition rate provide underlying mechanisms for explaining macroscale phenomenon observed in laboratory and fields. Overall, this study presents a useful tool for explicating hydro-biogeochemical behaviors in the subsurface by integrating micro-continuum hydrodynamic and biogeochemical reaction modeling.

Yan, Zhifeng↗
DOE OSTI2023

Multicomponent Cholesky Decomposition: Application to Nuclear–Electronic Orbital Theory

The Cholesky decomposition technique is commonly used to reduce the memory requirement for storing two-particle repulsion integrals in quantum chemistry calculations that use atomic orbital bases. However, when quantum methods use multicomponent bases, such as nuclear–electronic orbitals, additional challenges are introduced due to asymmetric two-particle integrals. This work proposes several multicomponent Cholesky decomposition methods for calculations using nuclear–electronic orbital density functional theory. To analyze the errors in different Cholesky decomposition components, benchmark calculations using water clusters are carried out. The largest benchmark calculation is a water cluster (H 2 O) 27 where all 54 protons are treated quantum mechanically. Furthermore, this study provides energetic and complexity analyses to demonstrate the accuracy and performance of the proposed multicomponent Cholesky decomposition method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1980

Critical analysis of nitramine decomposition data: Activation energies and frequency factors for HMX and RDX decomposition

A summary of a literature review on thermal decomposition of HMX and RDX is presented. The decomposition apparently fits first order kinetics. Recommended values for Arrhenius parameters for HMX and RDX decomposition in the gaseous and liquid phases and for decomposition of RDX in solution in TNT are given. The apparent importance of autocatalysis is pointed out, as are some possible complications that may be encountered in interpreting extending or extrapolating kinetic data for these compounds from measurements carried out below their melting points to the higher temperatures and pressure characteristic of combustion.

Schroeder, M. A.↗
DOE OSTI2018

Time-resolved PIV measurements in a low-aspect ratio facility of randomly packed spheres and flow analysis using modal decomposition

This work experimentally investigated the flow characteristics in a facility with randomly packed spheres at a low-aspect ratio of 4.4. Velocity fields in the near-wall region and in the pores between spheres were obtained by employing the matched-index-of-refraction (MIR) and time-resolved particle image velocimetry (TR-PIV) techniques for Reynolds numbers of 340, 520, and 720. From the obtained TR-PIV velocity vector fields, flow characteristics including first- and second-order statistics, such as mean velocity, root-mean-square fluctuating velocity, and Reynolds stress profiles, were computed. The effects of the wall enclosure and Reynolds numbers on the flow patterns were investigated by comparing the computed flow statistics and evaluating two-point cross correlations of the velocities measured adjacent to and far from the wall. Comparisons of the mean velocities, root-mean-square fluctuating velocities, and Reynolds stress component showed an increase in flow mixing and turbulent intensity in the gaps between spheres in the packed bed. The re-circulation-region sizes, however, were found to be independent from an increase in Reynolds numbers. Finally, flow modal decompositions, such as the proper orthogonal decomposition (POD) and dynamic mode decomposition (DMD), were applied to the vorticity fields extracted from sub-regions located near and far from the wall to reveal the most dominant POD and DMD flow structures.

42 ENGINEERING↗
DOE OSTI2018

Design and characterization of an electromagnetic-resonant cavity microwave plasma reactor for atmospheric pressure carbon dioxide decomposition

Plasma processes are ideally suited for the conversion of renewable electricity into gas-phase reactivity, such as for the decomposition of carbon dioxide (CO 2 ). The design, development, and characterization of a microwave plasma reactor for atmospheric pressure undiluted carbon dioxide decomposition are presented. The reactor operates as an electromagnetic-resonant cavity in which the generated plasma forms a bulb attached to a converging-diverging nozzle and stabilized by streams of tangentially-injected processing gas. Electromagnetic wave confinement, residence time, and critical gas vorticity constitute fundamental reactor sizing and operation parameters. Experimental findings demonstrate that flow rate plays a dual role in plasma stabilization and process performance, whereas deposited power has a minor role in CO 2 decomposition.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗