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DOE OSTI2024

Coupled Process/Device Modeling and Point Defect Engineering of Cu(In,Ga)Se 2 Solar Cells

Point defects directly impact solar cell device performance by limiting the carrier lifetime. In this work, density functional theory calculations are first used to determine the formation energy and diffusion energy barriers of dominant defects in Cu(In,Ga)Se 2 . Next, continuum reaction–diffusion models are developed to analyze the redistribution of defects during manufacturing processes. We estimate defect capture cross sections using a first-principles-based approach. Here, these cross sections are combined with our calculated defect profiles and trap energy levels to parameterize a Shockley–Read–Hall recombination model, which we implement into a device simulator to predict carrier lifetimes and device performance. In that way, a predictive technology computer aided design model is built to predict and optimize the performance of Cu(In,Ga)Se 2 solar cells.

14 SOLAR ENERGY↗

DOE OSTI2021

The Impact of Sintering Atmosphere and Temperature on the Phase Evolution of High Surface Area LSCF Prepared by In Situ Carbon Templating

The thermochemical stability of lanthanum strontium cobalt ferrite (LSCF) processed between 1000 °C–1200 °C via the in situ carbon templating method was studied. This method generates high surface area ceramics at traditional solid oxide fuel cell (SOFC) sintering temperatures by generating a carbon template in situ and subsequently removing the template by oxidation at 700 °C. Argon processed samples produced an amorphous carbon template, whereas nitrogen tended to form graphitic carbon. Prior to the oxidation step, nitrogen samples comprised larger La 2 O 3 crystallites (22–40 nm) compared to argon (9–17 nm). Upon oxidation, argon samples resulted in a pure LSCF phase with surface areas in the 21–29 m 2 ·g −1 range, whereas nitrogen samples contained significant impurities. This demonstrates that the size of La 2 O 3 crystallites formed during inert processing limited the ability to produce a pure LSCF phase. Symmetrical cells comprising nano-LSCF electrodes generated by the templating method were compared to cells sintered directly in air. Impedance results suggest that nano-LSCF cells and cells processed in air were dominated by interfacial charge transfer resistance and gas diffusion, respectively. The results map out conditions for preparing and integrating high surface area, nanostructured LSCF into SOFC electrodes at traditional sintering temperatures. Strategies for improving the interfacial resistance of nano-LSCF electrodes are discussed.

Muhoza, Sixbert P. (ORCID:0000000299864241)↗

DOE OSTI2023

Outlook on texture evolution in additively manufactured stainless steels: Prospects for hydrogen embrittlement resistance, overview of mechanical, and solidification behavior

Abstract Realizing application specific manufacture with fusion-based additive manufacturing (F-BAM) processes requires understanding of the physical phenomena that drive evolution of microstructural attributes, such as texture. Current approaches for understanding texture evolution in F-BAM are majorly considerate of the phenomena occurring only during solidification. This hinders the comprehensive understanding and control of texture during F-BAM. In this perspective article, we discuss several physical phenomena occurring during and after solidification that can determine texture in F-BAM processed stainless steels (SS). A crystal plasticity-coupled hydrogen adsorption-diffusion modeling framework is also leveraged to demonstrate the prospects of grain boundary engineering with F-BAM for enhanced hydrogen embrittlement resistance of SS. Implications of varying thermokinetics in F-BAM for solidification behavior of SS are discussed. Additionally, microstructural attributes that are key to high temperature mechanical performance of SS are highlighted. Considerations as outlined in this perspective article will enable grain boundary engineering and application specific microstructural design of SS with F-BAM. Graphical abstract

36 MATERIALS SCIENCE↗

DOE OSTI2016

High-fidelity plasma codes for burn physics

Accurate predictions of equation of state (EOS), ionic and electronic transport properties are of critical importance for high-energy-density plasma science. Transport coefficients inform radiation-hydrodynamic codes and impact diagnostic interpretation, which in turn impacts our understanding of the development of instabilities, the overall energy balance of burning plasmas, and the efficacy of self-heating from charged-particle stopping. Important processes include thermal and electrical conduction, electron-ion coupling, inter-diffusion, ion viscosity, and charged particle stopping. However, uncertainties in these coefficients are not well established. Fundamental plasma science codes, also called high-fidelity plasma codes, are a relatively recent computational tool that augments both experimental data and theoretical foundations of transport coefficients. This paper addresses the current status of HFPC codes and their future development, and the potential impact they play in improving the predictive capability of the multi-physics hydrodynamic codes used in HED design.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Enskog Transport Calculations with Magpie

he revised Enskog theory for mixtures has been implemented, as a library, in the LANL institutional thermochemical code Magpie. This report provides the necessary physical background and several representative examples of transport calculations with this library. The particular attention is paid to how the contributions of non-translational degrees of freedom (molecular vibrations, rotations, electronic excitations) to the energy transport can be consistently accounted for via the so called Eucken correction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Journal paper

Laser technology is being widely studied for controlled energy deposition for a range of applications, including flow control, ignition, combustion, and diagnostics. The absorption and scattering of laser radiation by liquid droplets in aerosols affects propagation of the laser beam in the atmosphere, while the ignition and combustion characteristics in combustion chambers are influenced by the evaporation rate of the sprayed fuel. In this work, we present a mathematical model built on OpenFOAM for laser heating and evaporation of a single droplet in the diffusion-dominated regime taking into account absorption of the laser radiation, evaporation process, and vapor flow dynamics. The developed solver is validated against available experimental and numerical data for heating and evaporation of ethanol and water droplets. The two main regimes—continuous and pulsed laser heating—are explored. For continuous laser heating, the peak temperature is higher for larger droplets. For pulsed laser heating, when the peak irradiance is close to transition to the boiling regime, the temporal dynamics of the droplet temperature does not depend on the droplet size. With the empirical normalization of time, the dynamics of the droplet shrinkage and cooling are found to be independent of droplet sizes and peak laser intensities.

42 ENGINEERING↗

DOE OSTI2025

Integrated Radio Frequency and Ultrasonics with Conventional Processes for Efficient Water Removal in Pulp and Paper and Other Biomaterial Applications

Conventional drying processes used in the pulp and paper industry primarily involve lengthy, surface based, multi-cylinder conductive and convective drying with low thermal efficiencies and often use some fossil-based energy. Integration of cross cutting, electrically-powered, volumetric drying process intensification technologies based on Radio Frequency (RF) and acoustics (Ultrasonics) (US) will directly impart energy into the biomaterials resulting in improved energy efficiency and throughput. Integration of RFUS-based drying technology is expected to enable U.S. manufacturing industry to reduce capital and operating costs, energy consumption, and carbon emissions while increasing energy efficiency and throughput, improving product quality and sustainability, and helping preserve U.S. manufacturing jobs. The hybrid drying approach incorporates directed radio frequency (RF) and ultrasonic (US) energy with conventional conduction, diffusion and convective heat and mass transfer overcoming the limitations of the conventional drying processes and that meets/exceeds the minimum goals. We have shown the effective removal of free and bound water in the biomaterials by leveraging the synergies of RF and US technologies integrated with conventional manufacturing processes.

42 ENGINEERING↗

DOE OSTI2026

Detection of Critical Surface Features in PTLs and GDLs for Improved Device Performance and Manufacturing Reliability

High points, or features that protrude above the surface of the material, on porous transport layers (PTLs) and gas diffusion layers (GDLs) can be critical features that may affect the manufacturing process and the performance of the device containing the feature. High points on PTLs and GDLs may stress the membrane of a polymer electrolyte membrane (PEM) during lamination and cell operation of a PEM electrolyzer or fuel cell. Additionally, high points on GDLs may impact the reliability of the manufacturing process. Thus, understanding these critical features and developing procedures to detect them are a key part of developing quality control techniques for PTLs and GDLs. This work evaluates the effectiveness of the Keyence VR6200 benchtop-scale structured light optical profilometer for detection of surface protrusions on PTLs and GDLs. Standard testing procedures for detecting and measuring high points were created for use on both material types. These procedures were evaluated using Gage Repeatability and Reproducibility (Gage R&R), where the repeatability, reproducibility, and effectiveness of the system to detect and measure high points were quantified. We have shown with high statistical power that the system is very effective in detection and measurement of high points, with Gage R&R contributions measured to be 2.2% and 3.6% for PTLs and GDLs, respectively.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Cooling rate and dendrite spacing control in direct metal deposition printed Cu-Fe alloys

Over the last several decades, additive manufacturing (AM) has been primarily used for rapid prototyping or to create novel geometries that would be difficult or impossible to create by normal manufacturing methods. More recently, research has been focused on expanding the list of materials that can be made through additive manufacturing, opening a greater range of material properties for this manufacturing method. Due to the unusual conditions during AM, including the high cooling rates and voxel by voxel method of production, AM parts often have anisotropic material microstructures and properties. In this investigation, the laser power, composition, and nozzle head speed during direct metal deposition of copper-iron alloys was varied to understand how the grain structure within the printed parts could be changed and controlled. The resulting dendrite spacing was measured and compared to calculated cooling rates from Gaussian beams on flat plates under similar material and laser properties, which resulted in a cooling rate to dendrite spacing relationship following an inverse square root, as is found in other dendritic systems [Young and Kerkwood, Metall. Trans. A 6, 197–205 (1975)]. Thus, it is demonstrated that in the Cu-Fe system, dendrite spacing can be controlled through manipulation of printing parameters.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Numerical and Experimental Investigations on the Ignition Behavior of OME

On the path towards climate-neutral future mobility, the usage of synthetic fuels derived from renewable power sources, so-called e-fuels, will be necessary. Oxygenated e-fuels, which contain oxygen in their chemical structure, not only have the potential to realize a climate-neutral powertrain, but also to burn more cleanly in terms of soot formation. Polyoxymethylene dimethyl ethers (PODE or OMEs) are a frequently discussed representative of such combustibles. However, to operate compression ignition engines with these fuels achieving maximum efficiency and minimum emissions, the physical-chemical behavior of OMEs needs to be understood and quantified. Especially the detailed characterization of physical and chemical properties of the spray is of utmost importance for the optimization of the injection and the mixture formation process. The presented work aimed to develop a comprehensive CFD model to specify the differences between OMEs and dodecane, which served as a reference diesel-like fuel, with regards to spray atomization, mixing and auto-ignition for single- and multi-injection patterns. The simulation results were validated against experimental data from a high-temperature and high-pressure combustion vessel. The sprays’ liquid and vapor phase penetration were measured with Mie-scattering and schlieren-imaging as well as diffuse back illumination and Rayleigh-scattering for both fuels. To characterize the ignition process and the flame propagation, measurements of the OH* chemiluminescence of the flame were carried out. Significant differences in the ignition behavior between OMEs and dodecane could be identified in both experiments and CFD simulations. Liquid penetration as well as flame lift-off length are shown to be consistently longer for OMEs. Zones of high reaction activity differ substantially for the two fuels: Along the spray center axis for OMEs and at the shear boundary layers of fuel and ambient air for dodecane. Additionally, the transient behavior of high temperature reactions for OME is predicted to be much faster.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2022

Numerical Modeling of Laser Heating and Evaporation of a Single Droplet

42 ENGINEERING↗

DOE OSTI2018

Numerical Modeling and Dynamic Analysis of a Wave-Powered Reverse-Osmosis System

A wave energy converter (WEC) system has the potential to convert the wave energy resource directly into the high-pressure flow that is needed by the desalination system to pump saltwater to the reverse-osmosis membrane and provide the required pressure level to generate freshwater. In this study, a wave-to-water numerical model was developed to investigate the potential use of a wave-powered desalination system (WPDS) for water production. The model was developed by coupling a time-domain radiation-and-diffraction method-based numerical tool (WEC-Sim) for predicting the hydrodynamic performance of WECs with a solution-diffusion model that was used to simulate the reverse-osmosis (RO) process. The objective of this research is to evaluate the WPDS dynamics and the overall efficiency of the system. To evaluate the feasibility of the WPDS, the wave-to-water numerical model was applied to simulate a desalination system that used an oscillating surge WEC device to pump seawater through the system. The hydrodynamics WEC-Sim simulation results for the oscillating surge WEC device were validated against existing experimental data. The RO simulation was verified by comparing the results to those from the Dow Chemical Company’s reverse osmosis system analysis (ROSA) model, which has been widely used to design and simulate RO systems. The wave-to-water model was then used to analyze the WPDS under a range of wave conditions and for a two-WECs-coupled RO system to evaluate the influence of pressure and flow rate fluctuation on the WPDS performance. The results show that the instantaneous energy fluctuation from waves has a significant influence on the responding hydraulic pressure and flow rate, as well as the recovery ratio and, ultimately, the water-production quality. Nevertheless, it is possible to reduce the hydraulic fluctuation for different sea states while maintaining a certain level of freshwater production, and a WEC array that produces water can be a viable, near-term solution to the nation’s water supply. A discussion on the dynamic impact of hydraulic fluctuation on the WPDS performance and potential options to reduce the fluctuation and their trade-offs is also presented.

16 TIDAL AND WAVE POWER↗

DOE OSTI2016

THE ROLE OF THE DIFFUSIVE PROTONS IN THE GAMMA-RAY EMISSION OF SUPERNOVA REMNANT RX J1713.7–3946—A TWO-ZONE MODEL

RX J1713.7−3946 is a prototype in the γ-ray-bright supernova remnants (SNRs) and is in continuing debates on its hadronic versus leptonic origin of the γ-ray emission. We explore the role played by the diffusive relativistic protons that escape from the SNR shock wave in the γ-ray emission, apart from the high-energy particles’ emission from the inside of the SNR. In the scenario that the SNR shock propagates in a clumpy molecular cavity, we consider that the γ-ray emission from the inside of the SNR may arise either from the inverse Compton scattering or from the interaction between the trapped energetic protons and the shocked clumps. The dominant origin between them depends on the electron-to-proton number ratio. The diffusive protons that escaped from the shock wave during the expansion history can provide an outer hadronic γ-ray component by bombarding the surrounding dense matter. The broadband spectrum can be well explained by this two-zone model, in which the γ-ray emission from the inside governs the TeV band, while the outer emission component substantially contributes to the GeV γ-rays. The two-zone model can also explain the TeV γ-ray radial brightness profile that significantly stretches beyond the nonthermal X-ray-emitting region. In the calculation, we present a simplified algorithm for Li and Chen's “accumulative diffusion” model for escaping protons and apply the Markov Chain Monte Carlo method to constrain the physical parameters.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Stabilization/Solidification of Tritiated Water - 20135

Tritiated water was stabilized/solidified by using calcium oxide and a polymer. First, tritiated water was changed into the powder form of calcium hydroxide by addition of tritiated water into calcium oxide. Then the produced calcium hydroxide was solidified in waste form by using a polymer binder. The specimens of waste form prepared by surrogate calcium hydroxide were subjected to compressive strength testing and water immersion testing. In addition, the specimens of waste form prepared by tritiated calcium hydroxide were subjected to leach testing. The mean compressive strength of the specimens containing 40 wt % of the surrogate calcium hydroxide was about 98.5 MPa (14,300 psi). After water immersion testing, there was no distinct change in the appearance of the specimens. The mean compressive strength of the specimens after water immersion was 79.1 MPa (11,470 psi). The mean diffusion coefficient of tritium for the specimens containing 40 wt% of tritiated calcium hydroxide was 5.4 x 10-10 cm{sup 2}/s. These findings indicate that the waste form has enough mechanical integrity and durability for final disposal and releases tritium very slowly. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2015

Environmental cleanup of the East Tennessee Technology Park - Year three - A status report - 15522

On August 1, 2011, URS - CH2M Oak Ridge LLC (UCOR) began its five-year, $1.4 billion cleanup of the East Tennessee Technology Park (ETTP), the former Oak Ridge Gaseous Diffusion Plant, located on the U.S. Department of Energy's (DOE) Oak Ridge Reservation (Reservation) in Tennessee. Under the contract, the base period scope of work to be completed by 2016 includes demolition of both the K-25 and K-31 gaseous diffusion buildings and all demolition waste dispositioned, initiation of demolition on the remaining K-27 gaseous diffusion building, safe storage of transuranic (TRU) waste for eventual transfer to the Transuranic Waste Processing Center, previously designated -No-Path-To-Disposition Waste- dispositioned to the extent possible, and completion of design and engineering of a mercury treatment system to be installed at the Y-12 National Security Complex (Y-12). UCOR will have also managed DOE Oak Ridge Office of Environmental Management (OREM)-owned facilities at ETTP, Oak Ridge National Laboratory (ORNL), and Y-12 in a safe and cost-effective manner. Since assuming responsibilities as the ETTP and Oak Ridge Reservation cleanup contractor, UCOR has completed its life-cycle Performance Measurement Baseline; received its Earned Value Management System (EVMS) certification; completed the deactivation and demolition (D and D) of the 44-acre K-25 gaseous diffusion building; removed and disposed of a contaminated underground storage tank (Tank W-1A) at ORNL; dispositioned mercury-contaminated storage tanks at Y-12; completed closure of the Toxic Substances Control Act Incinerator; disposed of more than 158,000 cubic yards of cleanup waste while managing the on-site Environmental Management Waste Management Facility (EMWMF); and conducted operations, surveillance, and maintenance activities at 180 DOE EM facilities at ETTP, ORNL, and Y-12 in a safe and cost-effective manner. In 2014, UCOR completed the removal and disposal of all of the K-25 demolition debris; completed the removal of asbestos-laden transite siding on the K-31 gaseous diffusion building and began demolition of that 17-acre building; advanced the characterization and deactivation of the K-27 gaseous diffusion building, readying the building for the start of demolition in 2015; advanced the design and engineering of a Mercury Treatment Facility to be located at Y-12; continued the cost-effective and safe disposition of all cleanup wastes; and readied ETTP for Voluntary Protection Program Star Status Assessment in 2015. Project performance as of December 31, 2014, continued to be excellent: - Cost Performance Index - 1.12 - Schedule Performance Index - 1.02 At the same time, since safety is the foundation of all cleanup work, UCOR's safety record goes hand-in-hand with its excellent project performance. Through calendar year 2014, UCOR's recordable injury rate was 1.04 occurrences per 200,000 work hours, and the lost workday case rate was 0.52. This performance continues to be due, in large part, to the people and processes URS and CH2M HILL, the parent companies of UCOR, brought to the project. Key enablers included: - Selected and deployed experienced staff in key leadership positions throughout the organization, continually re-energizing the organization with new leaders - Implemented previously successful safety programs and initiatives from other DOE sites, such as DOE's Voluntary Protection Program - Brought fresh thinking and innovation to tackling tough project issues, such as the deactivation of the Technetium-99-contaminated areas of K-27, applying lessons learned from the D and D of K-25; and implementing a -waste factory- approach to cleanup - Maintained continuing alignment between UCOR's contract with DOE and its Performance Measurement Baseline - rapidly addressing contract changes when they arose - Maintained a readiness both from a process as well as experienced personnel perspective to support DOE OREM in performing other significant Oak Ridge Reservation cleanup activities. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2019

A higher order approximate static condensation method for multi-material diffusion problems

The paper studies an approximate static condensation method for the diffusion problem with discontinuous diffusion coefficients. The method allows for a general polygonal mesh which is unfitted to the material interfaces. Moreover, the interfaces can be discontinuous across the mesh edges as typical for numerical reconstructions using the volume or moment-of-fluid methods. We apply a mimetic finite difference method to solve local diffusion problems and use P 1 (mortar) edge elements to couple local problems into the global system. The condensation process and the properties of the resulting algebraic system are discussed. It is demonstrated that the method is second order accurate on smooth solutions and performs well for problems with high contrast in diffusion coefficients. Experiments also show the robustness with respect to position of the material interfaces against the underlying mesh.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

In Operando Analysis of Diffusion in Porous Metal‐Organic Framework Catalysts

Abstract The potential to exert atomistic control over the structure of site‐isolated catalyst sites, as well as the topology and chemical environment of interstitial pore spaces, has inspired efforts to apply porous metal‐organic frameworks (MOFs) as catalysts for fine chemical synthesis. In analogy to enzyme‐catalyzed reactions, MOF catalysts have been proposed as platforms in which substrate confinement could be used to achieve chemo‐ and stereoselectivities that are orthogonal to solution‐phase catalysts. In order to leverage the tunable pore topology of MOFs to impact catalyst selectivity, catalysis must proceed at interstitial catalyst sites, rather than at solvent‐exposed interfacial sites. This Minireview addresses challenges inherent to interstitial MOF catalysis by 1) describing the diffusional processes available to sorbates in porous materials, 2) discussing critical factors that impact the diffusion rate of substrates in porous materials, and 3) presenting in operando experimental strategies to assess the relative rates of substrate diffusion and catalyst turnover in MOF catalysis. It is anticipated that the continued development of in operando tools to evaluate substrate diffusion in porous catalysts will advance the application of these materials in fine chemical synthesis.

Gao, Wen‐Yang↗

DOE OSTI2024

Simulations of flaming combustion and flaming-to-smoldering transition in wildland fire spread at flame scale

Our objective in the present study is to provide basic insights into the coupling between external-gas and solid biomass vegetation processes that control the dynamics of flame spread in wildland fire problems. Here we focus on a modeling approach that resolves processes occurring at vegetation and flame scales, i.e., the formation of flammable vapors due to the thermal degradation of the solid biomass, the subsequent combustion in ambient air, the thermal feedback to the biomass through radiative and convective heat transfer, and the possible transition from flaming combustion (taking place outside of the solid biomass) to smoldering combustion (taking place inside the solid biomass). The capability uses a multiphase combustion framework and treats external-gas processes through a Large Eddy Simulation solver and solid biomass processes through a discrete particle model. The discrete particle model adopts a one-dimensional porous medium formulation, includes descriptions of drying, thermal pyrolysis, oxidative pyrolysis, and char oxidation, as well as a description of the external-gas-to-solid-biomass diffusion of oxygen mass; the discrete particle model thereby provides a treatment of in-depth oxidative processes and allows the simulation of smoldering combustion. The modeling capability is applied to the simulation of fire spread across a surrogate biomass vegetation bed corresponding to a discrete array of cylindrical-shaped, vertically-oriented, pine wood sticks, characterized by a monomodal size distribution, in horizontal flat terrain and under wind-aided conditions. The numerical results demonstrate that the model can simulate successful flaming-to-smoldering transition followed by complete biomass consumption.

01 COAL, LIGNITE, AND PEAT↗