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DOE OSTI2020

A Mixed Discontinuous Galerkin Method for Linear Elasticity with Strongly Imposed Symmetry

In this paper, we study a mixed discontinuous Galerkin (MDG) method to solve linear elasticity problem with arbitrary order discontinuous finite element spaces in d -dimension ( $d=2,3$ ). This method uses polynomials of degree $k+1$ for the stress and of degree k for the displacement ( $k\ge 0$ ). The mixed DG scheme is proved to be well-posed under proper norms. Specifically, we prove that, for any $k \ge 0$ , the $H(\mathrm{div})$ -like error estimate for the stress and $L^2$ error estimate for the displacement are optimal. We further establish the optimal $L^2$ error estimate for the stress provided that the ${\mathcal {P}}_{k+2}-{\mathcal {P}}_{k+1}^{-1}$ Stokes pair is stable and $k \ge d$ . Finally, we also provide numerical results of MDG showing that the orders of convergence are actually sharp.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Femtosecond two-photon-resonant parametric four-wave mixing detection of atomic hydrogen

Here, we demonstrate an ultrafast parametric four-wave mixing method for the collisional-quenching-free detection of atomic hydrogen. Two photons of 243 nm light resonantly excite the n = 1 to n = 2 transition of atomic hydrogen, and a third probe photon scatters from the electronic coherence to generate the parametric emission of a degenerate signal photon. Laser-induced photofragmentation fluorescence from water, also excited with the same 243 nm pulses, is used as a convenient method to visualize beam overlap in space and time. The femtosecond time resolution enables the suppression of unwanted nonresonant contributions to the signal and separation from resonant mixing in water molecules because of the significantly different coherence lifetimes. A folded BOXCARS phase-matching configuration yields a spatially isolated, laser-like, signal beam, amenable to measurements in highly luminous backgrounds. Measurements in an H 2 /CH 4 /air flame demonstrate quantitative agreement with simulated H-atom concentration profiles. A coherence decay time constant of 42 ps is recorded in the atmospheric pressure flame.

Kliewer, Christopher Jesse [Sandia National Labora↗

DOE OSTI2018

Innovative Method for Enhancing Carbon Fibers Dispersion in Wet-Laid Nonwovens

The production of wet laid (WL) reinforcing fiber mats is adopted from the paper making industry to produce carbon fiber (CF) mats. The resulting mats are prone to defects induced by the mixing regime. Here, this study explores a new mixer design that achieved fully dispersed mats with 20 minutes processing time using 25.4 mm long CF. The proposed mixing method is compared against the traditional method and the density distribution of fibers is characterized using Back Light Scattering (BLS) technique. The mats showed high consistency with less than 8% standard deviation from the data collected from different regions within the mats. The innovative mixer resulted in mats with fiber distribution 70% closer to the theoretical distribution than that of the traditional mixer. This innovative method of preparing nonwoven CF mats will create new opportunities for CF nonwoven composite applications.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Designing interagency responses to wicked problems: A viable system model board game

Government agencies struggle to address wicked problems because they are open-ended, highly interdependent issues that cross agency, stakeholder, jurisdictional, and geopolitical boundaries. While both quantitative modelling and qualitative problem structuring methodologies have been used to support interagency decision making in the past, co-designing an effective interagency organization to collaboratively tackle wicked problems is more challenging. Few approaches have been developed to enable such efforts. This paper explains how the viable system model (VSM) was implemented through a board game, which was employed to co-design an interagency meta-organization that would be capable of more effectively collaborating to jointly address a wicked problem: international organized drug crime and its interface with local gangs in Chicago, USA. The board game was developed to make the VSM easier for the participants to learn, given that the cybernetic language and engineering-influenced diagrams in the original literature can be off-putting to leaders and managers. The board game was used as the final stage of a multi-method, systemic approach, which involved boundary critique and problem structuring as well as deployment of the VSM. The research findings indicate that the VSM board game, used as part of a larger mixed-methods systemic intervention, contributes to building trust in the value of systems thinking amongst the participants, and sets up a rich context for collaboration on multi-agency co-design. The game therefore offers significant promise as part of the co-design of interagency responses to wicked problems because it creates an embodied process for stakeholders to learn about the VSM. It also reduces the work involved in this learning. Thus, the game enables an effective appropriation of the VSM language and criteria.

Business & Economics↗

NASA NTRSDate not supplied

Edge-Based Viscous Method for Mixed-Element Node-Centered Finite-Volume Solvers

A novel, efficient, edge-based viscous (EBV) discretization method has been recently developed, implemented in a practical, unstructured-grid, node-centered, finite-volume flow solver, and applied to viscous-kernel computations that include evaluations of meanflow viscous fluxes, turbulence-model and chemistry-model diffusion terms, and the corresponding Jacobian contributions. Initially, the EBV method had been implemented for tetrahedral grids and demonstrated multifold acceleration of all viscous-kernel computations. This paper presents an extension of the EBV method for mixed-element grids. In addition to the primal edges of a given mixed-element grid, virtual edges are introduced to connect cell nodes that are not connected by a primal edge. The EBV method uses an efficient loop over all (primal and virtual) edges and features a compact discretization stencil based on the nearest neighbors. This study verifies the EBV method and assesses its efficiency on mixed-element grids by comparing the EBV solution accuracy and iterative convergence with those of well-established solutions obtained using a cell-based viscous (CBV) discretization method. The EBV solver’s memory footprint is optimized and often smaller than the memory footprint of the CBV solver. A multifold speedup is demonstrated for all viscous-kernel computations resulting in significant reduction of the time to solutions for several benchmark mixed-element-grid computations, including simulations of a flow around NASA’s juncture-flow model and a hypersonic, chemically reacting flow around a blunt body.

Edge-based viscous method↗

NASA NTRSDate not supplied

Edge-Based Viscous Method for Mixed-Element Node-Centered Finite-Volume Solvers

CFD↗

DOE OSTI2023

Knowledge, attitudes, and practices associated with bioterrorism preparedness in healthcare workers: a systematic review

Introduction Bioterrorism is an important issue in the field of biosecurity, and effectively dealing with bioterrorism has become an urgent task worldwide. Healthcare workers are considered bioterrorism first responders, who shoulder essential responsibilities and must be equipped to deal with bioterrorism. This study aims to extract and summarize the main research components of the bioterrorism knowledge, attitude, and practice dimensions among healthcare workers. Method This study utilized a systematic review research design based on the PRISMA 2020 guidelines. A literature search was conducted in the PubMed, Web of Science, and Scopus databases for peer-reviewed literature, and the Mixed Methods Appraisal Tool (MMAT) version 2018 was used to assess the quality of the literature. Result A total of 16 studies were included in the final selection. Through the analysis and summary of the included studies, three main aspects and 14 subaspects of the knowledge dimension, three main aspects and 10 subaspects of the attitude dimension, and two main aspects and six subaspects of the practice dimension were extracted. Conclusion This study conducted a literature review on bioterrorism knowledge, attitudes, and practices for healthcare workers based on the PRISMA 2020 guidelines. The findings can guide improvements in health literacy and provide beneficial information to professional organizations that need to respond effectively to bioterrorism.

Li, Tiantian↗

NASA NTRS1994

A mapping method for the gravitational few-body problem with dissipation

Recently a new class of numerical integration methods - 'mixed variable symplectic integrators' - has been introduced for studying long-term evolution in the conservative gravitational few-body problem. These integrators are an order of magnitude faster than conventional ordinary differential equations (ODE) integration methods. Here we present a simple modification of this method to include small non-gravitational forces. The new scheme provides a similar advantage of computational speed for a larger class of problems in Solar System dynamics.

Malhotra, Renu↗

DOE OSTI2020

Update of Emission Factors of Greenhouse Gases and Criteria Air Pollutants, and Generation Efficiencies of the U.S. Electricity Generation Sector

The last decade has seen a steady evolution of the electricity generation sector. Fuels used for electricity generation have shifted from coal to cleaner energy sources such as natural gas and renewables including solar, wind, and other renewable sources. The share of U.S. electricity generated from coal decreased from 45% in 2010 to 24% in 2019, and is expected to decrease further to 13% by 2050. The conversion efficiency of electricity generation has also increased gradually for fuels such as natural gas due as less-efficient old generators are retired and more-efficient generators replace them. These changes in the electricity generation industry are likely to cause changes in the emissions from power generation units. Emission factors of greenhouse gases (GHG) including CO 2 , CH 4 , and N 2 O, and criteria air pollutants (CAPs) including CO, NO x , PM 10 , PM 2.5 , and SO x , from power plants are important parameters for estimating life-cycle emissions associated with vehicle electrification, energy systems, and the production of materials and chemicals. The electricity generation technologies and associated emission factors in the Greenhouse Gases, Regulated Emissions, and Energy Use in Technologies (GREET) model need to be updated to reflect recent developments in the electricity generation sector. The most recent update of the electricity generation emission factors in GREET adopted a mixed method. The emission factors of CH 4 , N 2 O, NO x , and SOx were estimated using a “topdown” approach by dividing the total emissions by the total net electricity generation, because emission data of these pollutants are readily available in the Emissions & Generation Resource Integrated Database (eGRID). For other CAPs such as CO, VOC, PM 10 , and PM 2.5 , emission data were not reported in eGRID. A “bottom-up” method was used to estimate the emission factors for these pollutants by considering generic uncontrolled emission factors and the pollutant removal efficiencies of emission control technologies adopted in the electricity generation sector. However, the uncontrolled emission factors and the emission removal efficiencies of various emission control technologies considered in the 2012 study came from the legacy AP-42 emission factors, and may not reflect the actual emission performances of the electricity generation sector of today. To leverage new data that recently became available, especially emission data measured from continuous emission monitoring systems (CEMS), we developed a new “top-down” approach to estimate efficiencies and GHG and CAP emission factors for electricity generation from combustion of individual fuel types by individual combustion technologies on the basis of power-generation data from U.S. Energy Information Administration’s (EIA’s) form EIA-923, and plant emission data from Environmental Protection Agency’s (EPA’s) Clean Air Markets Division (CAMD) dataset and National Emissions Inventory (NEI) dataset. Detailed discussion of the method and data used in this study can be found in Section 2.1. With this topdown approach, we aim to improve the estimates of energy efficiencies and emission factors for power plants using a more consistent methodology, and to update the emission factors, generation efficiencies, and generation technologies mixes in GREET to reflect recent technology advancements in the electricity generation sector.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2019

Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites

Mixed anion compounds in the Fm$\bar{3}$m vacancy ordered perovskite structure were synthesized and characterized experimentally and computationally with a focus on compounds where A = Cs + . Pure anion Cs 2 SnX 6 compounds were formed with X = Cl, Br, and I using a room temperature solution phase method. Mixed anion compounds were formed as solid solutions of Cs 2 SnCl 6 and Cs 2 SnBr 6 and a second series from Cs 2 SnBr 6 and Cs 2 SnI 6 . Single phase structures formed across the entirety of both composition series with no evidence of long-range anion ordering observed by diffraction. A distortion of the cubic A 2 BX 6 structure was identified in which the spacing of the BX 6 octahedra changes to accommodate the A site cation without reduction of overall symmetry. Optical band gap values varied with anion composition between 4.89 eV in Cs 2 SnCl 6 to 1.35 eV in Cs 2 SnI 6 but proved highly nonlinear with changes in composition. In mixed halide compounds, it was found that lower energy optical transitions appeared that were not present in the pure halide compounds, and this was attributed to lowering of the local symmetry within the tin halide octahedra. The electronic structure was characterized by photoemission spectroscopy, and Raman spectroscopy revealed vibrational modes in the mixed halide compounds that could be assigned to particular mixed halide octahedra. This analysis was used to determine the distribution of octahedra types in mixed anion compounds, which was found to be consistent with a near-random distribution of halide anions throughout the structure, although some deviations from random halide distribution were noted in mixed iodide–bromide compounds, where the larger iodide anions preferentially adopted trans configurations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Recent advances in computational mathematics and applications

We are honored to bring you this special issue dedicated to recent advances in computational mathematics and applications in science and engineering. The papers in this special issue were presented in ”Conference on Computational Mathematics and Applications (CCMA)” held at the University of Nevada Las Vegas (UNLV) during October 25–27, 2019. The conference has attracted about 90 attendees from six countries. The 15 papers in the special issue comprise a diverse collection of theoretical numerical analysis as well as applications in various subjects. Topics cover optimal control of PDEs, discontinuous Galerkin methods, fluid flow in porous media, turbulence flow, static and moving interface problems, complex fluids composed by the mixture of Newtonian fluid and nematic (liquid crystal) flows, modeling of ocean–atmosphere system, image segmentation algorithm, uncertainty quantification problems for turbulence model and Maxwell’s equations, iterative solver for systems resulting from mixed methods, and novel methods for solving systems of nonlinear equations. As the Guest Editors we would like to thank Dr. Leland Jameson at NSF (National Science Foundation) for kindly supporting our conference proposal which made this conference possible. We would also like to thank Darren Sugrue from Elsevier who provided partial support for our conference, and Thennarasu Gunasekaran and his production team from Elsevier who produced this nice special issue. We are grateful to many people (Dr. Zhijian Wu, Lori Ornelas, Elsa Juarez, and many Ph.D. students) at the Department of Mathematical Sciences of UNLV who provided tremendous support for the conference. Finally, we very much appreciate all authors who contributed their precious results to this special issue.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1990

Investigation of methods to produce a uniform cloud of fuel particles in a flame tube

The combustion of a uniform, quiescent cloud of 30-micron fuel particles in a flame tube was proposed as a space-based, low-gravity experiment. The subject is the normal- and low-gravity testing of several methods to produce such a cloud, including telescoping propeller fans, air pumps, axial and quadrature acoustical speakers, and combinations of these devices. When operated in steady state, none of the methods produced an acceptably uniform cloud (+ or - 5 percent of the mean concentration), and voids in the cloud were clearly visible. In some cases, severe particle agglomeration was observed; however, these clusters could be broken apart by a short acoustic burst from an axially in-line speaker. Analyses and experiments reported elsewhere suggest that transient, acoustic mixing methods can enhance cloud uniformity while minimizing particle agglomeration.

Siegert, Clifford E.↗

NASA NTRS2003

Effects of Traveling Magnetic Field on Dynamics of Solidification

The Lorentz body force induced in electrically conducting fluids can be utilized for a number of materials processing technologies. An application of strong static magnetic fields can be beneficial for damping convection present during solidification. On the other hand, alternating magnetic fields can be used to reduce as well as to enhance convection. However, only special types of time dependent magnetic fields can induce a non-zero time averaged Lorentz force needed for convection control. One example is the rotating magnetic field. This field configuration induces a swirling flow in circular containers. Another example of a magnetic field configuration is the traveling magnetic field (TMF). It utilizes axisymmetric magnetostatic waves. This type of field induces an axial recirculating flow that can be advantageous for controlling axial mass transport, such as during solidification in long cylindrical tubes. Incidentally, this is the common geometry for crystal growth research. The Lorentz force induced by TMF can potentially counter-balance the buoyancy force, diminishing natural convection, or even setting up the flow in reverse direction. Crystal growth process in presence of TMF can be then significantly modified. Such properties as the growth rate, interface shape and macro segregation can be affected and optimized. Melt homogenization is the other potential application of TMF. It is a necessary step prior to solidification. TMF can be attractive for this purpose, as it induces a basic flow along the axis of the ampoule. TMF can be a practical alloy mixing method especially suited for solidification research in space. In the theoretical part of this work, calculations of the induced Lorentz force in the whole frequency range have been completed. The basic flow characteristics for the finite cylinder geometry are completed and first results on stability analysis for higher Reynolds numbers are obtained. A theoretical model for TMF mixing is also developed. In the experimental part, measurements of flow induced by TMF in a column of mercury (Hg) are presented. Also, an alloy mixing of Bi-Sn of the eutectic composition is demonstrated. A traveling magnetic field of 4mT at 3kHz applied for 120 minutes is found to be sufficient to homogenize an alloy enclosed in a 1cm diameter and 12 cm long tube.

Source record↗

DOE OSTI2018

Fabrication of bulk piezoelectric and dielectric BaTiO 3 ceramics using paste extrusion 3D printing technique

Not provided.

Materials Science↗

DOE OSTI2022

Perturbative theoretical model of electronic transient circular dichroism spectroscopy of molecular aggregates

A chiral analog of transient absorption spectroscopy, transient circular dichroism (TCD) spectroscopy is an emerging time-resolved method. Both spectroscopic methods can probe the electronic transitions of a sample, and TCD is additionally sensitive to the dynamic aspects of chirality, such as those induced by molecular excitons. Here, we develop a theoretical description of TCD for electronic multi-level models in which the pump pulse is linearly polarized and probe pulse is alternately left- and right-circularly polarized. We derive effective response functions analogous to those often used to describe other four-wave mixing methods and then simulate and analyze TCD spectra for three representative multi-level electronic model systems. We elaborate on the presence and detection of the spectral signatures of electronic coherences.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS2026

Influences of Introduced Yttrium Oxide Particles on Superalloy 718

Additive manufacturing has proven useful for introducing oxide particles into superalloys, to provide oxide dispersion strengthening (ODS) at high temperatures. This study screened how such an approach can influence microstructure and failure modes for superalloy 718. The objective of this study was to compare tensile and creep failure modes for additively manufactured superalloy 718 having introduced oxide particles. Fine yttrium-oxide (yttria) particles were introduced into 718 powder using two different powder mixing methods. Additive manufacturing by laser powder bed fusion was then used to prepare specimen blanks for each case, oriented parallel and transverse to the building direction. These were subsequently given consistent stress relief, hot isostatic pressurization, and final heat treatments, then subjected to tensile and creep tests at varied temperatures. Additively manufactured 718 without ODS (“no-ODS”) had nearly equiaxed grains at 50 μm in width. Roll-mixed ODS material had a bimodal grain size distribution, with fine grains at 9 μm and coarse grains at 66 μm in average width. The fine grains were elongated about 5x in the building direction. Acoustic-mixed ODS materials had grains at 10 μm in width that were elongated about 10x in the build direction. Compared to no-ODS, roll-mixed and acoustic mixed ODS materials did not show improved tensile strengths at room temperature, 760 °C, and 1093 °C. The tensile failure strains parallel to the building direction of roll-mixed ODS material were lowest in these tests. Flattened clumps of yttria had formed transverse to the building direction in roll-mixed material, which were easily cracked. Creep rupture response at 760 °C in the building direction was highest for acoustic-mixed material test. Creep tests at 1093 °C showed varied results, with low rupture lives associated with enhanced cavitation at grain boundaries and surface oxidation. Transverse to the building direction, all three materials had low failure strains in tests at 760 °C. The elongated grain boundaries failed readily in all transverse specimens tested at 760 °C and 1093 °C.

oxide dispersion strengthening↗

DOE OSTI2022

Production Agency Quality Assurance Management Execution Strategy [Thesis]

There are multiple federal directives that Los Alamos National Laboratory (LANL) must follow for the proper implementation of quality assurance, strategic planning, and execution of manufacturing and surveillance operations. Recent assessments identified that manufacturing in all processing areas is dynamic due to influencing scope changes, design modifications, funding adjustments, and staff attrition. In response, this project was started to develop a comprehensive PAQ execution strategy to support the success of LANL’s manufacturing mission. This project’s method for developing an updated architecture was to create an integrated, flexible, reliable, and agile strategic process. The execution plan has five deliverables: 1) an integrated schedule view of PAQ work scope, 2) a resource management plan that aligns with the required scope, 3) a metrics monitoring dashboard, 4) a project management plan for sustaining NAP 401.1A implementation, and 5) a risk management plan. The research design is a mixed-method approach focused on data collection for each deliverable. The methodology entails qualitative and quantitative research, metrics monitoring, data analysis, and the creation of a dashboard. The qualitative methods used include literature reviews and interviews. The quantitative methods include resource, financial, schedule and survey data analysis. Preliminary and final results were peer reviewed by subject matter experts both within the ALDWP organization and deployed support.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2018

An in situ annealing route to [Bi6O6(OH)2](NO3)4·2H2O/g-C3N4 heterojunction and its visible-light-driven photocatalytic performance

Highlights: • The heterojunction (BBN-g-C{sub 3}N{sub 4}) was synthesized by in situ calcination route. • The baked Bi(NO{sub 3}){sub 3}·5H{sub 2}O as raw material is crucial to obtain highly crystalline BBN-g-C{sub 3}N{sub 4}. • BBN-g-C{sub 3}N{sub 4} exhibited better visible-light-driven photocatalytic activity than Bi{sub 2}O{sub 3}-g-C{sub 3}N{sub 4}. • BBN-g-C{sub 3}N{sub 4} prepared by calcining route possessed better photocatalytic activity than by mechanical mixing method. - Abstract: Known as incomplete hydrolysis products of Bi(NO{sub 3}){sub 3}·5H{sub 2}O, basic bismuth nitrates (BBN), were commonly obtained via a solution route. Herein, BBN-CN ([Bi{sub 6}O{sub 6}(OH){sub 2}](NO{sub 3}){sub 4}·2H{sub 2}O/g-C{sub 3}N{sub 4}) and Bi{sub 2}O{sub 3}-g-C{sub 3}N{sub 4} heterojunctions were prepared in situ by mixing g-C{sub 3}N{sub 4} with baked Bi(NO{sub 3}){sub 3}·5H{sub 2}O and subsequent calcining at 250 °C and 550 °C, respectively. The baked Bi(NO{sub 3}){sub 3}·5H{sub 2}O as a bismuth source was crucial to the formation of highly crystalline BBN, and otherwise, the product was poor-crystalline and low photoactive. The as-prepared BBN-CN exhibited better photocatalytic activity for rhodamine B (RhB) degradation under visible light irradiation than BBN, g-C{sub 3}N{sub 4}, and Bi{sub 2}O{sub 3}-g-C{sub 3}N{sub 4}, although Bi{sub 2}O{sub 3} is more visible-light-active. These could be attributed to higher surface areas and more negative conduction band potentials of BBN, which benefits for capturing the photogenerated electrons to form active O{sub 2}{sup −} radicals. Furthermore, the presence of g-C{sub 3}N{sub 4} plays a crucial role in enlarging visible light response.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗