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DOE OSTI2017

Pyrolysis reaction models of waste tires: Application of Master-Plots method for energy conversion via devolatilization

Highlights: • Pyrolysis kinetics of waste tire was studied. • Activation energy was obtained using model free methods. • Master Plots were used to predict pyrolysis reaction model. • Reaction model was in a good agreement with experimental data. - Abstract: Land applied disposal of waste tires has far-reaching environmental, economic, and human health consequences. Pyrolysis represents a potential waste management solution, whereby the solid carbonaceous residue is heated in the absence of oxygen to produce liquid and gaseous fuels, and a solid char. The design of an efficient conversion unit requires information on the reaction kinetics of pyrolysis. This work is the first to probe the appropriate reaction model of waste tire pyrolysis. The average activation energy of pyrolysis was determined via iso-conversional methods over a mass fraction conversion range between 0.20 and 0.80 to be 162.8 ± 23.2 kJ mol{sup −1}. Using the Master Plots method, a reaction order of three was found to be the most suitable model to describe the pyrolytic decomposition. This suggests that the chemical reactions themselves (cracking, depolymerization, etc.), not diffusion or boundary layer interactions common with carbonaceous biomasses, are the rate-limiting steps in the pyrolytic decomposition of waste tires.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2015

The Sloan Digital Sky Survey Reverberation Mapping Project: No evidence for evolution in the M{sub ∙}−σ{sub ∗} RELATION TO z∼1

We present host stellar velocity dispersion measurements for a sample of 88 broad-line quasars at 0.1 0.6) from the Sloan Digital Sky Survey Reverberation Mapping (SDSS-RM) project. High signal-to-noise ratio coadded spectra (average S/N≈30 per 69 km s{sup −1} pixel) from SDSS-RM allowed for the decomposition of the host and quasar spectra and for measurements of the host stellar velocity dispersions and black hole (BH) masses using the single-epoch (SE) virial method. The large sample size and dynamic range in luminosity (L{sub 5100}=10{sup 43.2−44.7} erg s{sup −1}) lead to the first clear detection of a correlation between SE virial BH mass and host stellar velocity dispersion far beyond the local universe. However, the observed correlation is significantly flatter than the local relation, suggesting that there are selection biases in high-z luminosity-threshold quasar samples for such studies. Our uniform sample and analysis enable an investigation of the redshift evolution of the M{sub ∙}−σ{sub ∗} relation relatively free of caveats by comparing different samples/analyses at disjoint redshifts. We do not observe evolution of the M{sub ∙}−σ{sub ∗} relation in our sample up to z∼1, but there is an indication that the relation flattens toward higher redshifts. Coupled with the increasing threshold luminosity with redshift in our sample, this again suggests that certain selection biases are at work, and simple simulations demonstrate that a constant M{sub ∙}−σ{sub ∗} relation is favored to z∼1. Our results highlight the scientific potential of deep coadded spectroscopy from quasar monitoring programs, and offer a new path to probe the co-evolution of BHs and galaxies at earlier times.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Bacterial succession on decomposing leaf litter exhibits a specific occurrence pattern of cellulolytic taxa and potential decomposers of fungal mycelia

The decomposition of dead plant biomass contributes to the carbon cycle and is one of the key processes in temperate forests. While fungi in litter decomposition drive the chemical changes occurring in litter, the bacterial community appears to be important as well, especially later in the decomposition process when its abundance increases. In this paper, we describe the bacterial community composition in live Quercus petraea leaves and during the subsequent two years of litter decomposition. Members of the classes Alpha-, Beta- and Gammaproteobacteria and the phyla Actinobacteria, Bacteroidetes and Acidobacteria were dominant throughout the experiment. Bacteria present in the oak phyllosphere were rapidly replaced by other taxa after leaf senescence. There were dynamic successive changes in community composition, in which the early-stage (months 2-4), mid-stage (months 6-8) and late-stage (months 10-24) decomposer communities could be distinguished, and the diversity increased with time. Bacteria associated with dead fungal mycelium were important during initial decomposition, with sequence relative abundances of up to 40% of the total bacterial community in months 2 and 4 when the highest fungal biomass was observed. Cellulose-decomposing bacteria were less frequent, with abundance ranging from 4% to 15%. The bacterial community dynamics reflects changes in the availability of possible resources either of the plant or microbial origin.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Effect of sucrose on technetium and rhenium retention during vitrification of low-activity wastes

Sucrose (C 12 H 22 O 11 ) has been used in low-activity waste (LAW) melter feeds containing large fractions of nitrates, nitrites, or both because it facilitates foam suppression and denitration. This study focused on the effect of sucrose in LAW feeds on technetium (Tc) and rhenium (Re) retention. The amount of sucrose added in feeds was varied to differentiate the carbon-to-nitrogen mole ratio (C/N ratio). The results show that larger sucrose addition (higher C/N ratio) enhances Tc and Re retention. Reducing conditions induced by sucrose decomposition and early chemical reactions between sucrose and NaNO 3 /NaNO 2 are expected to increase Tc and Re retention. However, high sucrose addition decreased sulfur (S) retention slightly because sodium sulfate decomposes in reducing conditions at lower temperature. This early sulfate decomposition can affect Tc and Re retention partly because these species can be soluble in sulfate phases. This correlation indicates that the decrease of sulfate phases in the glass by early decomposition can reduce the solubility of Tc and Re in the sulfate phases, which may increase Tc and Re retention in the glass. In addition, continuous gas evolution and vigorous foaming at the foaming temperature range of 700–900°C may influence Tc and Re retention process interrupting retention or facilitating volatilization.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1990

Conforming Chebyshev spectral collocation methods for the solution of laminar flow in a constricted channel

The numerical simulation of steady planar two-dimensional, laminar flow of an incompressible fluid through an abruptly contracting channel using spectral domain decomposition methods is described. The key features of the method are the decomposition of the flow region into a number of rectangular subregions and spectral approximations which are pointwise C(1) continuous across subregion interfaces. Spectral approximations to the solution are obtained for Reynolds numbers in the range 0 to 500. The size of the salient corner vortex decreases as the Reynolds number increases from 0 to around 45. As the Reynolds number is increased further the vortex grows slowly. A vortex is detected downstream of the contraction at a Reynolds number of around 175 that continues to grow as the Reynolds number is increased further.

Karageorghis, Andreas↗

DOE OSTI2016

Strangeness Physics at CLAS in the 6 GeV Era

A very brief overview is presented of varied strangeness-physics studies that have been conducted with the CLAS system in the era of 6 GeV beam at Jefferson Lab. A full bibliography of articles related to open strangeness production is given, together with some physics context for each work. One natural place where these studies could be continued, using a K L beam and the GlueX detector, is in the further investigation of the Λ(1405) baryon. The line shapes and cross sections of this state were found, using photoproduction at CLAS, to differ markedly in the three possible Σπ final states. The analogous strong-interaction reactions using a K L beam could further bring this phenomenon into focus. 1. The CLAS program ran from 1998 to 2012, during the time when the maximum Jefferson Lab beam energy was 6 GeV. An important thrust of this program was to investigate the spectrum of N * and Δ * (non-strange) baryon resonances using photo-and electro-production reactions. To this end, final states containing strange particles (K mesons and low-mass hyperons) played a significant role. The reason for this is partly due to favorable kinemat-ics. When the total invariant energy W (= √ s) of a baryonic system exceeds 1.6 GeV it becomes possible to create the lightest strangeness-containing final state, K + Λ. This is a two-body final state that is straightforward to reconstruct in the CLAS detector system [1], and theoretically it is easier to deal with two-body reaction amplitudes than with three-and higher-body reaction amplitudes. In the mass range W > 1.6 GeV the decay modes of excited nucleons tend to not to favor two-body π-nucleon final states but rather multi-pion states. As input to partial-wave decompositions and resonance-extraction models, therefore, the strangeness-containing final states of high-mass nucleon excitations have had importance. Excited baryons decay through all possible channels simultaneously, constrained by unitarity of course, and channel-coupling is crucial to determining the spectrum of excita-tions. Within this mix of amplitudes, however, the KY decay modes have proven useful. The end result has been, as summarized in the recent edition of the Review of Particle Properties [2], clearer definition of the spectrum of baryonic excitations, with definite contributions from the strangeness sector channels. To this end, strangeness photoproduction cross sections measurements at CLAS for the K + Λ, K + Σ 0 and K 0 Σ + channels on a proton target were published [3–6]. Cross sections are not enough, in general, to define the reaction mechanism, including the underlying N * excitation spectrum. Photoproduction of pseudo-scalar mesons is described by four complex amplitudes, leading to fifteen spin observables in addition to the cross section. Full knowledge of these spin observables would exhaust the information that can be gleaned experimentally about any given reaction channel. Here the hyperonic channels offer another advantage when compared with the non-strange reaction channels: the polarization of most hyperons can be measured directly through their parity-violating weak decay asymmetries. Unlike 163

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2019

Properties of Pertechnic Acid

Dilute aqueous pertechnic acid has long been known as a strong monoprotic acid which behaves as simple pertechnetate ion in aqueous solution. As pertechnic acid concentrates by evaporation, it becomes yellow and then dark red, and dark red crystalline material may ultimately be obtained. We show that as pertechnic acid concentrates, at least three compounds are formed – a yellow viscous liquid, a colorless (not red) crystalline solid, and a small amount of an intensely colored red-purple compound. The colorless crystalline compound melts at 118° C and can be melted and recrystallized several times with little decomposition. The red-purple compound is apparently not stable at room temperature and quickly decomposes if it is isolated. UV-Vis spectra show that Beer’s law does not hold as pertechnic acid concentrates by evaporation. We report densities, 99Tc nuclear magnetic resonance spectra, and ultraviolet-visible absorption spectra for highly pure aqueous pertechnic acid (accompanied by the other technetium compounds that form) ranging from 1 to 14 M in technetium concentration.

99Tc, pertechnic acid, technetium, pertechnetate↗

DOE OSTI2018

Transient Evolution of Nonmetallic Inclusions During Calcium Treatment of Molten Steel

The transient evolution of nonmetallic inclusions after calcium addition in pipeline steels was investigated with a vacuum induction furnace. Samples were taken at 1, 5, 10, 15, and 20 minutes after calcium treatment in both MgO and Al{sub 2}O{sub 3} crucibles. It was found that the total oxygen and the number density of inclusions were increased during calcium modification, while they were dropped to a low level in the last tapped sample. Due to the evaporation of calcium, inclusions were transferred from CaO-CaS to Al{sub 2}O{sub 3}-CaO-CaS, and then to Al{sub 2}O{sub 3}-CaO. The decomposition of CaS was highly dependent on the decrease of the total calcium and the increase of the total oxygen in the steel. Thermodynamic calculation was performed to predict the composition of inclusions considering the effect of the total oxygen and the total calcium and was validated by measurement. The relationship between the content of Al{sub 2}O{sub 3} in inclusions and the ratio of the total calcium and the total oxygen in steels was measured and compared with the calculated one using thermodynamic software Factsage 7.0. The mass-transfer coefficient of the dissolved calcium in the steel was estimated in the range of 2.35 × 10{sup −4} to 3.53 × 10{sup −4} m/s.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Evidence of plasma‐driven decomposition of common plastics exposed to an atmospheric nonthermal discharge

Abstract A nonthermal, pulsed spark discharge is applied to three polymer powders in Ar and Ar– gas mixtures. Hydrogen is introduced to assess plasma‐driven decomposition. Gaseous decomposition products, including methane, acetylene, and ethylene, are observed with Fourier‐transform infrared (FTIR). Surface modifications are observed on the residual polymer via attenuated total internal reflection‐FTIR. Time‐averaged rotational, vibrational, and excitation temperatures are characterized in the discharge. The plasma density is found to be around , with rotational and vibrational temperatures ranging from 1500 to 2200 K and an excitation temperature of 1–2 eV. While spark properties did not change with either gas composition or polymer composition, it was determined that the addition of hydrogen promoted higher concentrations of gaseous phase products (promoting hydrogenolysis).

36 MATERIALS SCIENCE↗

DOE OSTI2023

Studying performance portability of LAMMPS across diverse GPU-based platforms

The molecular dynamics simulation software, LAMMPS, utilizes the Kokkos acceleration library to port computation to a diverse set of architectures including those based on GPU accelerators. In addition to Kokkos, LAMMPS contains a vast code base that leverages the CUDA application programming interface using library functions such as cuFFT, CUDA's fast-fourier transform (FFT) library, and, more recently, also support for AMD's Heterogeneous Interface for Portability (HIP) that is rapidly growing. While preparing LAMMPS tests for the AMD GPU-based test system precursors to Frontier, we investigated several strategies for accelerating LAMMPS on AMD GPUs, using the AMD Instinct MI100 and MI250X. In this work, we integrated the HIP FFT library, hipFFT, into the particle-particle particle-mesh (PPPM) long-range solver, which allowed the porting of PPPM calculations to the GPUs. Kokkos behavior on the MI100 and MI250X was also investigated through the package kokkos command of LAMMPS, targeting communication, memory usage, and particle grid decomposition. The Tersoff, Reax, Lennard-Jones (LJ), EAM, Granular, and PPPM potentials were investigated in this effort, and results from these experiments are provided. In conclusion, the selected potentials were run on Spock (AMD Instinct MI100), Crusher (AMD Instinct MI250X), AFW HPC11 (NVIDIA A100) and Summit (NVIDIA V100), for comparison. Operational roofline models were constructed and analyzed for the Tersoff, Reax, and Lennard–Jones potentials on Crusher and Summit.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

The electrochemical behavior of poly 1-pyrenemethyl methacrylate binder and its effect on the interfacial chemistry of a silicon electrode

The physico-chemical properties of poly (1-pyrenemethyl methacrylate) (PPy) are presented with respect to its use as a binder in a Si composite anode for Li-ion batteries. PPy thin-films on Si(100) wafer and Cu model electrodes are shown to exhibit superior adhesion as compared to conventional polyvinylidene difluoride (PVdF) binder. Electrochemical testing of the model bi-layer PPy/Si(100) electrodes in a standard organic carbonate electrolyte reveal higher electrolyte reduction current and an overall irreversible cathodic charge consumption during initial cycling versus the uncoated Si electrode. The PPy thin-film is also shown to impede lithiation of the underlying Si. XAS, AFM, TGA and ATR-FTIR analysis indicated that PPy binder is both chemically and electrochemically stable in the cycling potential range however significant swelling is observed due to a selective uptake of diethyl carbonate (DEC) from the electrolyte. The increased concentration of DEC and depletion of ethylene carbonate (EC) at the Si/PPy interface leads to continuous decomposition of the electrolyte and results in non-passivating behavior of the Si(100)/PPy electrode as compared to pristine silicon. Consequently, PPy binder improves the mechanical integrity of composite Si anodes but it influences mass transport at the Si(100)/PPy interface and alters electrochemical response of silicon during cycling in an adverse manner.

25 ENERGY STORAGE↗

DOE OSTI2018

Low vacuum annealing of polymer at low temperatures towards direct and scalable growth of graphene

Highlights: • Low Temperature and pressure growth process. • Synthesis of transfer free single layer graphene in the absence of reducing gases. • Sandwich structure growth process. - Abstract: A transfer-free method is demonstrated for the synthesis of graphene flakes directly on insulating substrate (SiO{sub 2}/Si) by carbon decomposition and diffusion through a layer of nickel. The 100 nm nickel catalyst was deposited on the top of SiO{sub 2} (300 nm)/Si substrate. The sandwich structure was prepared wherein spin-coated polymer was used as a carbon source for the graphene formation. The carbon molecules decomposed and diffused into the nickel layer during annealing of sandwich structures in low vacuum (∼5 × 10{sup −1} Pa) at 600–750 °C for 10 min. When cooled to room temperature (25 °C), graphene is formed at the interface between Ni and SiO{sub 2}/Si, the nickel film was removed by chemical etching. The observed graphene on SiO{sub 2}/Si substrates is confirmed by optical microscopy, Raman spectroscopy and atomic force microscopy. The Raman spectroscopy mapping over a 55 × 55 μm{sup 2} area confirmed the good quality of graphene flakes obtained.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Kernel-based global sensitivity analysis obtained from a single data set

Results from global sensitivity analysis (GSA) often guide the understanding of complicated input–output systems. Kernel-based GSA methods have recently been proposed for their capability of treating a broad scope of complex systems. In this paper, we develop a new set of kernel GSA tools when only a single set of input–output data is available. Three key advances are made: (1) A new numerical estimator is proposed that demonstrates an empirical improvement over previous procedures. (2) A computational method for generating inner statistical functions from a single data set is presented. (3) A theoretical extension is made to define conditional sensitivity indices, which reveal the degree that the inputs carry shared information about the output when inherent input–input correlations are present. Utilizing these conditional sensitivity indices, a decomposition is derived for the output uncertainty based on what is called the optimal learning sequence of the input variables, which remains consistent when correlations exist between the input variables. Further, while these advances cover a range of GSA subjects, a common single data set numerical solution is provided by a technique known as the conditional mean embedding of distributions. The new methodology is implemented on benchmark systems to demonstrate the provided insights.

42 ENGINEERING↗

DOE OSTI2016

TU-AB-BRC-03: Accurate Tissue Characterization for Monte Carlo Dose Calculation Using Dual-and Multi-Energy CT Data

Purpose: To develop a general method for human tissue characterization with dual-and multi-energy CT and evaluate its performance in determining elemental compositions and the associated proton stopping power relative to water (SPR) and photon mass absorption coefficients (EAC). Methods: Principal component analysis is used to extract an optimal basis of virtual materials from a reference dataset of tissues. These principal components (PC) are used to perform two-material decomposition using simulated DECT data. The elemental mass fraction and the electron density in each tissue is retrieved by measuring the fraction of each PC. A stoichiometric calibration method is adapted to the technique to make it suitable for clinical use. The present approach is compared with two others: parametrization and three-material decomposition using the water-lipid-protein (WLP) triplet. Results: Monte Carlo simulations using TOPAS for four reference tissues shows that characterizing them with only two PC is enough to get a submillimetric precision on proton range prediction. Based on the simulated DECT data of 43 references tissues, the proposed method is in agreement with theoretical values of protons SPR and low-kV EAC with a RMS error of 0.11% and 0.35%, respectively. In comparison, parametrization and WLP respectively yield RMS errors of 0.13% and 0.29% on SPR, and 2.72% and 2.19% on EAC. Furthermore, the proposed approach shows potential applications for spectral CT. Using five PC and five energy bins reduces the SPR RMS error to 0.03%. Conclusion: The proposed method shows good performance in determining elemental compositions from DECT data and physical quantities relevant to radiotherapy dose calculation and generally shows better accuracy and unbiased results compared to reference methods. The proposed method is particularly suitable for Monte Carlo calculations and shows promise in using more than two energies to characterize human tissue with CT.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2019

PFLOTRAN: Reactive Flow & Transport Code for Use on Laptops to Leadership-Class Supercomputers. In: Groundwater Reactive Transport Models

PFLOTRAN, a next-generation reactive flow and transport code for modeling subsurface processes, has been designed from the ground up to run efficiently on machines ranging from leadership-class supercomputers to laptops. Based on an object-oriented design, the code is easily extensible to incorporate additional processes. It can interface seamlessly with Fortran 9X, C and C++ codes. Domain decomposition parallelism is employed, with the PETSc parallel framework used to manage parallel solvers, data structures and communication. Features of the code include a modular input file, implementation of high-performance I/O using parallel HDF5, ability to perform multiple realization simulations with multiple processors per realization in a seamless manner, and multiple modes for multiphase flow and multicomponent geochemical transport. Chemical reactions currently implemented in the code include homogeneous aqueous complexing reactions and heterogeneous mineral precipitation/dissolution, ion exchange, surface complexation and a multirate kinetic sorption model. PFLOTRAN has demonstrated petascale performance using 217 processor cores on problems composed of over 2 billion degrees of freedom. The code is currently being applied to simulate uranium transport at the Hanford 300 Area and CO2 sequestration in deep geologic formations.

carbon sequestration↗

DOE OSTI2016

EFFECT OF PERCHLORATES ON ELECTRON RADIOLYSIS OF GLYCINE WITH APPLICATION TO MARS

This work explores the radiolytic decomposition of glycine (H{sub 2}NCH{sub 2}COOH) under simulated Martian conditions in the presence of perchlorates (ClO{sub 4}{sup −}), which are abundant oxidizers on the surface of Mars, by energetic electrons at 10, 160, 210, and 260 K, mimicking the radiation exposure of the Martian regolith in the first 5–10 cm depths over about 250 million years. Our experiments present quantitative evidence that the rate constants of the glycine decomposition in the presence of magnesium perchlorate hexahydrate (Mg(ClO{sub 4}){sub 2} · 6H{sub 2}O) were a factor of about two higher than that of the pure glycine, suggesting that energetic oxygen atoms (O) released from the ClO{sub 4}{sup −} have a significant effect on the decomposition rates and accelerate them by providing a unique oxidizing environment in the radiolyzed samples. Hence, two decay mechanisms exist: radiolysis by the electrons and oxidation by the O atoms. Within the Mars-relevant temperature range covering 160–260 K, the destruction rates are nearly temperature invariant with rates varying as little as 5%. Further, the formation rates of carbon dioxide (CO{sub 2}) and carbon monoxide (CO) are both accelerated in the presence of ClO{sub 4}{sup −} by a factor of three to five, supporting our conclusion of an active oxygen-initiated chemistry. In addition, the degradation rates are significantly higher than the formation rates of CO{sub 2} and CO. This suggests that, besides the decarboxylation, alternative degradation pathways such as a polymerization of glycine must exist. Finally, besides CO{sub 2} and CO, three alternative products were identified tentatively: methylamine (CH{sub 3}NH{sub 2}), methane (CH{sub 4}), and ammonia (NH{sub 3}).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1981

Benzoic acid degradation of polyacrylonitrile fibers

The reactions of polyacrylonitrile (PAN) fibers in the presence of benzoic acid have been studied. Polyacrylonitrile fibers oxidize more readily in the presence of benzoic acid than in air at temperatures in the range of 170 C. The product decreased in solubility with extent of reaction. Gel permeation chromatography of the soluble fraction showed change in polydispersity. The insoluble product exhibited differences in weight loss as a function of decomposition temperature compared to PAN fibers. Infrared analyses of the fiber product showed absorption peaks similar to air-oxidized PAN. High-energy photoelectron spectral analysis showed a carbon-rich surface which contained oxygen and nitrogen. An air oxidized sample of fiber contained more oxygen at the surface than a fiber treated first with benzoic acid and then air oxidized.

Varma, D. S.↗

NASA NTRS1981

Benzoic acid degradation of polyacrylonitrile fibers

Varma, D. S.↗