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At least 1,531 records · Page 85

Collaborative Project: Building improved optimized parameter estimation algorithms to improve methane and nitrogen fluxes in a climate model

Soils in natural and managed ecosystems and wetlands are well known sources of methane, nitrous oxides, and reactive nitrogen gases, but the magnitudes of gas flux to the atmosphere are still poorly constrained. Thus, the reasons for the large increases in atmospheric concentrations of methane and nitrous oxide since the preindustrial time period are not well understood. The low atmospheric concentrations of methane and nitrous oxide, despite being more potent greenhouse gases than carbon dioxide, complicate empirical studies to provide explanations. In addition to climate concerns, the emissions of reactive nitrogen gases from soils are important to the changing nitrogen balance in the earth system, subject to human management, and may change substantially in the future. Thus improved modeling of the emission fluxes of these species from the land surface is important. Currently, there are emission modules for methane and some nitrogen species in the Community Earth System Model’s Community Land Model (CLM-ME/N); however, there are large uncertainties and problems in the simulations, resulting in coarse estimates. In this proposal, we seek to improve these emission modules by combining state-of-the-art process modules for emissions, available data, and new optimization methods. In earth science problems, we often have substantial data and knowledge of processes in disparate systems, and thus we need to combine data and a general process level understanding into a model for projections of future climate that are as accurate as possible. The best methodologies for optimization of parameters in earth system models are still being developed. In this proposal we will develop and apply surrogate algorithms that a) were especially developed for computationally expensive simulations like CLM-ME/N models; b) were (in the earlier surrogate optimization Stochastic RBF) demonstrated to perform very well on computationally expensive complex partial differential equations in earth science with limited numbers of simulations; and, c) will be (as part of the proposed research) significantly improved both by adding asynchronous parallelism, early truncation of unsuccessful simulations, and the improvement of both serial and parallel performance by the use of derivative and sensitivity information from global and local surrogate approximations S(x) . The algorithm development and testing will be focused on the CLM-ME/N model application, but the methods are general and are expected to also perform well on optimization for parameter estimation of other climate models and other classes of continuous multimodal optimization problems arising from complex simulation models. In addition, this proposal will compile available datasets of emissions of methane, nitrous oxides and reactive nitrogen species and develop protocols for site level comparisons with the CLM-ME/N. Once the model parameters are optimized against site level data, the model will be simulated at the global level and compared to atmospheric concentration measurements for the current climate, and future emissions will be estimated using climate change as simulated by the CESM. This proposal combines experts in earth system modeling, optimization, computer science, and process level understanding of soil gas emissions in an interdisciplinary team in order to improve the modeling of methane and nitrogen gas emissions. This proposal thus meets the requirements of the SciDAC RFP, by integrating state-of-the-art computer science and earth system to build an improved earth system model.

54 ENVIRONMENTAL SCIENCES↗

Results of Hg speciation testing on DWPF SMECT-8, OGCT-1, AND OGCT-2 samples

The Savannah River National Laboratory (SRNL) was tasked with preparing and shipping samples for Hg speciation by Eurofins Frontier Global Sciences, Inc. in Seattle, WA on behalf of the Savannah River Remediation (SRR) Mercury Task Team. The sixteenth shipment of samples was designated to include a Defense Waste Processing Facility (DWPF) Slurry Mix Evaporator Condensate Tank (SMECT) sample from Sludge Receipt and Adjustment Tank (SRAT) Batch 738 processing and two Off-Gas Condensate Tank (OGCT) samples, one following Batch 736 and one following Batch 738. The DWPF sample designations for the three samples analyzed are provided. The Batch 738 ‘End of SME Cycle’ SMECT sample was taken at the conclusion of Slurry Mix Evaporator (SME) operations for this batch and represents the fourth SMECT sample examined from Batch 738. Batch 738 experienced a sludge slurry carryover event, which introduced sludge solids to the SMECT that were particularly evident in the SMECT-5 sample, but less evident in the ‘End of SME Cycle’ SMECT-8 sample.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Measurement of scintillation and ionization yield with high-pressure gaseous mixtures of Xe and TMA for improved neutrinoless double beta decay and dark matter searches

The gaseous Xenon(Xe) time projection chamber (TPC) is an attractive detector technique for neutrinoless double beta decay and WIMP dark matter searches. While it is less dense compared to Liquid Xe detectors, it has intrinsic advantages in tracking capability and better energy resolution. The performance of gaseous Xe can be further improved by molecular additives such as trimethylamine(TMA), which is expected to (1) cool down the ionization electrons, (2) convert Xe excitation energy to TMA ionizations through Penning transfer, and (3) produce scintillation and electroluminescence light in a more easily detectable wavelength (300 nm). In order to test the feasibility of the performance improvements with TMA, in this paper we made the first direct measurement of Penning and fluorescence transfer efficiency with gaseous mixtures of Xe and TMA. While we observed a Penning transfer efficiency up to ~35%, we found strong suppression of primary scintillation light with TMA. We also found that the primary scintillation light with Xe and TMA mixture can be well characterized by ~3% fluorescence transfer from Xe to TMA, with further suppression due to TMA self-quenching. No evidence of the scintillation light produced by recombination of TMA ions was found. This strong suppression of scintillation light makes dark matter searches quite challenging, while the possibility of improved neutrinoless double beta decay searches remains open. Finally, this work has been carried out within the context of the NEXT collaboration.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Pulse MIG Welding of 6061-T6/A356-T6 Aluminum Alloy Dissimilar T-joint

Dissimilar T-joints between 4-mm-thick wrought 6061-T6 and cast A356-T6 aluminum alloy plates are made with pulse metal inert gas welding (P-MIG) process, and the weld geometry, microstructure and mechanical properties of the joints are investigated. The average tensile load of the joints is 9488 N at travel speed 12 mm/s and welding current 165 A with 6061 aluminum alloy as web plate and A356 aluminum alloy as flange plate. The weld zone (WZ) is composed of dendrite zone and columnar zone, which is wide at bottom of weld making it become a weak zone. Besides, grain boundary (GB) liquation, consisting of GB eutectic and solute-depleted α-Al, occurs in the partially melted zone on 6061 aluminum alloy side. The T-joint with highest tensile load fails at the root of WZ and the flange plate near the weld with different fracture modes.

36 MATERIALS SCIENCE↗

Robotic reconnaissance platform. I. Spectroscopic instruments with rangefinders

In this paper, basic principles of the design and implementation of a portable, multi-functional scientific instrument, operating from a robotic reconnaissance mobile platform are discussed. The current version of the instrument includes a multi-gas laser sensor, multi-functional spectrometer, isotopes identifier, cameras, and rangefinder. An additional set of sensors monitors temperature, pressure, humidity, and background radiation. All components are installed on a mini-robotic platform, which provides data acquisition, processing, and transmittance. The design focuses on the development of calibration-free, reliable, low power-consumption devices. To create a highly survivable, accurate, and reliable instrument, a concept of an inhomogeneous sensory network has been developed. Such a network combines non-identical sensors and provides cross-use of information received from different sensors to describe environmental conditions, to choose appropriate algorithms of data processing, and to achieve high accuracy gas-concentration measurements. The system uses the same lasers to operate different optical devices such as sensors, rangefinders, spectrometers, and isotopes identifiers. Among the innovative elements described in this paper, are a calibration-free, laser multi-gas sensor with range-finding option; a high signal/noise ratio transmittance spectrometer; a single-frequency laser with nano-selector; and low repetition-rate femtosecond fiber lasers operating in near- and middle- infrared spectral ranges. New detailed analyses of absorption spectroscopy theoretical approximations made it possible to achieve high-accuracy gas-concentration measurements with miniature optical sensors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Analysis of the Corrosion Behavior of an A-TIG Welded SS 409 Weld Fusion Zone

AISI 409 (SS 409) ferritic stainless steel is generally used as the thick gauge section in freight train wagons, in ocean containers, and in sugar refinery equipment. Activating the flux tungsten inert gas (A-TIG) welding process can reduce the welding cost during fabrication of thick sections. However, corrosion behavior of the A-TIG weld fusion zone is a prime concern for this type of steel. In the present work, the effect of the A-TIG welding process parameters on the corrosion behavior of a weld fusion zone made of 8-mm-thick AISI 409 ferritic stainless-steel plate has been analyzed. Potentiodynamic polarization tests were performed to evaluate the corrosion behavior. The maximum corrosion potential (E{sub corr}) was shown by the weld made using a welding current of 215 A, a welding speed of 95 mm/min, and a flux coating density of 0.81 mg/cm{sup 2}. The minimum E{sub corr} was observed in the weld made using a welding current of 190 A, a welding speed of 120 mm/min, and a flux coating density of 1.40 mg/cm{sup 2}. The current study also presents the inclusive microstructure–corrosion property relationships using the collective techniques of scanning electron microscopy, energy-dispersive x-ray spectroscopy, and x-ray diffraction.

36 MATERIALS SCIENCE↗

All-optical evaluation of spin-orbit interaction based on diffusive spin motion in a two-dimensional electron gas

A method is presented that enables the measurement of spin-orbit coefficients in a diffusive two-dimensional electron gas without the need for processing the sample structure, applying electrical currents or resolving the spatial pattern of the spin mode. It is based on the dependence of the average electron velocity on the spatial distance between local excitation and detection of spin polarization, resulting in a variation of spin precession frequency that in an external magnetic field is linear in the spatial separation. By scanning the relative positions of the exciting and probing spots in a time-resolved Kerr rotation microscope, frequency gradients along the [100] and [010] crystal axes of GaAs/AlGaAs QWs are measured to obtain the Rashba and Dresselhaus spin-orbit coefficients, α and β. This simple method can be applied in a variety of materials with electron diffusion for evaluating spin-orbit coefficients.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

FY13 Glycolic-Nitric Acid Flowsheet Demonstrations of the DWPF Chemical Process Cell with Simulants

Savannah River Remediation is evaluating changes to its current Defense Waste Processing Facility flowsheet to replace formic acid with glycolic acid in order to improve processing cycle times and decrease by approximately 100x the production of hydrogen, a potentially flammable gas. Higher throughput is needed in the Chemical Processing Cell since the installation of the bubblers into the melter has increased melt rate. Due to the significant maintenance required for the safety significant gas chromatographs and the potential for production of flammable quantities of hydrogen, eliminating the use of formic acid is highly desirable. Previous testing at the Savannah River National Laboratory has shown that replacing formic acid with glycolic acid allows the reduction and removal of mercury without significant catalytic hydrogen generation. Five back-to-back Sludge Receipt and Adjustment Tank (SRAT) cycles and four back-to-back Slurry Mix Evaporator (SME) cycles were successful in demonstrating the viability of the nitric/glycolic acid flowsheet. The testing was completed in FY13 to determine the impact of process heels (approximately 25% of the material is left behind after transfers). In addition, back-to-back experiments might identify longer-term processing problems. The testing was designed to be prototypic by including sludge simulant, Actinide Removal Product simulant, nitric acid, glycolic acid, and Strip Effluent simulant containing Next Generation Solvent in the SRAT processing and SRAT product simulant, decontamination frit slurry, and process frit slurry in the SME processing. A heel was produced in the first cycle and each subsequent cycle utilized the remaining heel from the previous cycle. Lower SRAT purges were utilized due to the low hydrogen generation. Design basis addition rates and boilup rates were used so the processing time was shorter than current processing rates.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Monte Carlo Simulations Probing the Adsorptive Separation of Hydrogen Sulfide/Methane Mixtures Using All-Silica Zeolites

Selective removal of hydrogen sulfide (H 2 S) from sour natural gas mixtures is one of the key challenges facing the natural gas industry. Adsorption and pervaporation processes utilizing nanoporous materials, such as zeolites, can be alternatives to highly energy-intensive amine-based absorption processes. The adsorption behavior of binary mixtures containing H 2 S and methane (CH 4 ) in seven different all-silica zeolite frameworks (CHA, DDR, FER, IFR, MFI, MOR, and MWW) is investigated using Gibbs ensemble Monte Carlo simulations at two temperatures (298 and 343 K) and pressures ranging from 1 to 50 bar. The simulations demonstrate high selectivities that, with the exception of MOR, increase with increasing H 2 S concentration due to favorable sorbate–sorbate interactions. The simulations indicate significant inaccuracies of predictions using unary adsorption data and ideal adsorbed solution theory. In addition, the adsorption of binary H 2 S/H 2 O mixtures in MFI is considered to probe whether the presence of H 2 S induces coadsorption and reduces the hydrophobic character of all-silica zeolites. The simulations show preferential adsorption of H 2 S from moist gases with a selectivity of about 18 over H 2 O.

03 NATURAL GAS↗

Geothermal Hydraulic Stimulation: Overview of Methods and Best Practices

This paper outlines important information related to the hydraulic stimulation of geothermal wells and considerations for regulators responsible for evaluating applications to conduct these operations. Hydraulic stimulation applied to geothermal wells is an evolving technology that is different from the hydraulic fracturing process widely used to complete unconventional oil and gas wells. Important differences relate to operating pressures, variations in rock and fracture processes, and characteristics and disposal of hydraulic fracture fluids. Hydraulic stimulation is not widely used in the geothermal industry; however, future development of enhanced geothermal systems (EGS) will require hydraulic stimulation in order to enhance and create fracture permeability to allow wells to deliver sufficient heat and fluid to power plants. Gigawatts of EGS potential have been identified (U.S. Department of Energy 2019), so it is expected that the use of hydraulic stimulation of geothermal wells will be more common in the future. At present, there are no formal regulations guiding drilling programs or sundry notices that propose hydraulic stimulation of geothermal wells. On federal lands, important constraints and oversight are embedded in the process for obtaining Geothermal Drilling Permits outlined in the Code of Federal Regulations (43 CFR Section 3262.11); in Geothermal Resource Order 2 (GRO 2) guidance for assessment and mitigation of impacts of geothermal operations as well as construction and testing of geothermal wells; and in a Bureau of Land Management (BLM) Induced Seismicity Instruction Memorandum (BLM 2018). Additionally, local knowledge from BLM field offices and expertise of BLM engineers, or that of state regulators for operations on private and state lands, will be applied to fully assess operator applications to conduct geothermal hydraulic stimulation activities. Significant research effort has been directed toward EGS, so geothermal hydraulic stimulation techniques, impacts, and results are evolving and becoming better understood, including adaptation of decades of oil and gas industry experience with hydraulic fracturing of unconventional reservoirs. Recent EGS activities in the United States provide details about hydraulic stimulation with respect to oversight, stimulation design, execution, and results. Based on experience to date, the important issues to address when hydraulically stimulating a geothermal well include the following: 1. Wellbore construction and integrity must be appropriate to protect groundwater and manage stimulation pressures. 2. Understanding of lithology, faults, fractures, and subsurface stress state is necessary to design stimulation plans and predict results. 3. Seismic monitoring allows for observation and mitigation of induced seismicity.

geothermal↗

The effect of dielectric confinement on photoluminescence of In{sub 2}O{sub 3}-SiO{sub 2} nanocomposite thin films incorporated by nitrogen

Nanocomposite thin films containing In{sub 2}O{sub 3} nanoparticles were prepared by the target-attachment sputtering utilizing the InN pellets and allowing the N{sub 2} inlet gas flow during the deposition process. The x-ray photoelectron spectroscopy revealed that the chemical composition of In{sub 2}O{sub 3} nanoparticles becomes InO{sub x}N{sub y} and the SiO{sub x}N{sub y} phase forms in the matrix of nanocomposite layer. Photoluminescence analysis indicated that the dielectric confinement effect induced by the N-incorporation tends to restrain the green emission of nanocomposite layers due to the presence of surface polarization on nanoparticles. Suppression of blue emission was also observed due to the elimination of oxygen vacancies in In{sub 2}O{sub 3} nanoparticles. Furthermore, the N elements might occupy the oxygen lattice sites and generate a new defect level, N{sub O}{sup -}, to induce the violet emission. Analytical results confirmed the mechanisms of green and blue emissions of the nanocomposite thin films containing In{sub 2}O{sub 3} nanoparticles reported previously.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Development and Validation of a Dynamic Response Model for a Cold Flow Circulating Fluidized Bed

A dynamic response model has been created of the Cold Flow Circulating Fluidized Bed at NETL in Morgantown, WV. The model is considered dynamic, as opposed to steady state, because it is used to predict the transient responses of gas and solids flows throughout the unit as process conditions vary. The model was built in ProTrax with Advanced Continuous Simulation Language (ACSL) custom code. Dynamic experiments, varying both gas and solids flows, in the CFB unit have been used to validate the accuracy of the model. The advantage of this model is its utility in predicting gas hold up and solids flow throughout the unit during transitions of process conditions. Accurate predictions of these phenomena are important in process control and optimization. The dynamic experiments used in validating the model include modulations of the system pressure, move air (solids flow), and riser gas velocity with step and sinusoidal changes.

01 COAL, LIGNITE, AND PEAT↗

Hot versus cold: The dichotomy in spherical accretion of cooling flows onto supermassive black holes in elliptical galaxies, galaxy groups, and clusters

Feedback heating from active galactic nuclei (AGNs) has been commonly invoked to suppress cooling flows predicted in hot gas in elliptical galaxies, galaxy groups, and clusters. Previous studies have focused on if and how AGN feedback heats the gas but have little paid attention to its triggering mechanism. Using spherically symmetric simulations, we investigate how large-scale cooling flows are accreted by central supermassive black holes (SMBHs) in eight well-observed systems and find an interesting dichotomy. In massive clusters, the gas develops a central cooling catastrophe within about the cooling time (typically ∼100-300 Myr), resulting in cold-mode accretion onto SMBHs. However, in our four simulated systems on group and galaxy scales at a low metallicity Z = 0.3 Z {sub ☉}, the gas quickly settles into a long-term state that has a cuspy central temperature profile extending to several tens to about 100 pc. At the more realistic solar metallicity, two groups (with R {sub e} ∼ 4 kpc) still host the long-term, hot-mode accretion. Both accretion modes naturally appear in our idealized calculations where only cooling, gas inflow, and compressional heating are considered. The long-term, hot-mode accretion is maintained by the quickly established closeness between the timescales of these processes, preferably in systems with low gas densities, low gas metallicities, and importantly, compact central galaxies, which result in strong gravitational acceleration and compressional heating at the intermediate radii. Our calculations predict that central cuspy temperature profiles appear more often in smaller systems than galaxy clusters, which instead often host significant cold gas and star formation.

79 ASTRONOMY AND ASTROPHYSICS↗

Visualizing Size-Dependent Dynamics of CeO 2-δ {100}-Supported CoO x Nanoparticles Under CO 2 Hydrogenation Conditions

Carbon dioxide is a major greenhouse gas. In order to optimize processes focused on its chemical valorization, one needs detailed information about the effects of CO 2 and/or CO 2 /H 2 mixtures on the structure and morphology of metal/oxide catalysts. Here, in this study, the evolution of a catalyst with cobalt supported on CeO 2 -cube nanostructures under CO 2 hydrogenation conditions was investigated by using a set of in situ characterization techniques (X-ray absorption fine structure, X-ray diffraction, diffuse reflectance infrared Fourier transform spectroscopy, and environmental transmission electron microscopy (TEM)). The {100} facets of the ceria support displayed an unexpectedly high stability due to strong interactions with the aggregates of cobalt oxide. A significant influence of interfacial bonding between CoO x and CeO 2-δ {100} is evident through a clear preference in the orientation of CoO x nanoparticles (NPs) with respect to the substrate. For initially reduced Co/CeO 2 -cube nanostructures, a kinetically controlled oxidation of cobalt upon the introduction of CO 2 was observed during the early stages of CO 2 hydrogenation. Environmental TEM revealed the size-dependent morphological behavior of cobalt oxide NPs due to strong interactions with the CeO 2 {100} surface. When the environment was switched from H 2 to a mixture of H 2 and CO 2 at 250 °C, small CoO x NPs (in the largest dimension < 2.5 nm) rapidly transformed from a pyramidal three-dimensional (3D) form to a planar, monatomic layer attached to the concurrently oxidized CeO 2-δ {100} surface. This maximizes the number of sites available for the binding of CO 2 or reaction intermediates. The shape transformation reflected the oxophilic character of cobalt and strong metal–support interactions. The removal of CO 2 from the gas phase led to a reduction of the cobalt oxide NPs by hydrogen and a reversible two-dimensional → 3D transformation. In contrast, no significant morphological changes, apart from further oxidation, were observed for big CoO x NPs (in the largest dimension > 3 nm). These trends are not seen for nanoparticles of noble metals. The observed morphological and structural changes in the small CoO x NPs affected the stability of reaction intermediates and modified the selectivity of the CoO x /CeO 2 catalyst system for methane production.

36 MATERIALS SCIENCE↗

Mechanical Behavior of Commercially Pure Titanium Weldments at Lower Temperatures

Commercially pure titanium is used for low-temperature applications due to good toughness attributed to single-phase microstructure (α). Electron beam welding (EBW) and gas tungsten arc welding (GTAW) processes have been used for welding two grades of commercially pure titanium (Grade 2 and Grade 4). Martensitic microstructure is found to be finer in the case of EBW joint as compared to GTAW joint due to faster rate of cooling in the former process. Weldments have been characterized to study the mechanical behavior at ambient (298 K) and cryogenic temperatures (20 and 77 K). Strength of weldments increases with the decrease in temperature, which is found to be more prominent in case of Grade 4 titanium as compared to Grade 2. Weld efficiency of Grade 4 is found to be higher at all the temperatures (ambient, 77 and 20 K). However, ultimate tensile strength/yield strength ratio is higher for Grade 2 as compared to Grade 4. % Elongation is found to increase/retained at cryogenic temperatures for Grade 2, and it is found to decrease for Grade 4. Electron backscattered diffraction analysis and transmission electron microscopy of deformed samples confirmed the presence of extensive twinning in Grade 2 and the presence of finer martensitic structure in Grade 4. Fractography analysis of tested specimens revealed the presence of cleavage facets in Grade 4 and dimples in specimens of Grade 2. Higher strength in Grade 4 is attributed to higher oxygen restricting the twin-assisted slip, which is otherwise prominent in Grade 2 titanium.

36 MATERIALS SCIENCE↗

Generation and Use of Thermal Energy in the U.S. Industrial Sector and Opportunities to Reduce its Carbon Emissions

This report quantifies greenhouse gas (GHG) emissions from the industrial sector and identifies opportunities for non-GHG-emitting thermal energy sources to replace the most significant GHG-emitting U.S. industries based on targeted, process-level analysis of industrial heat requirements. The intent is to provide a basis for projecting opportunities for clean energy use. This provides a prospectus for small modular nuclear reactors (including nuclear-renewable hybrid energy systems), solar industrial process heat, and geothermal energy. This report provides a complement to analysis of process-efficiency improvement by considering how clean energy delivery and use by industry could reduce GHG emissions.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗