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At least 199 records · Page 11

Mass-conserving implicit–explicit methods for coupled compressible Navier–Stokes equations

Earth system models are composed of coupled components that separately model systems such as the global atmosphere, ocean, and land surface. While these components are well developed, coupling them in a single system can be a significant challenge. Computational efficiency, accuracy, and stability are principal concerns. In this study we focus on these issues. In particular, implicit–explicit (IMEX) tight and loose coupling strategies are explored for handling different time scales. For a simplified model for the air–sea interaction problem, we consider coupled compressible Navier–Stokes equations with an interface condition. Under the rigid-lid assumption, horizontal momentum and heat flux are exchanged through the interface. Several numerical experiments are presented to demonstrate the stability of the coupling schemes. Here, we show both numerically and theoretically that our IMEX coupling methods are mass conservative for a coupled compressible Navier–Stokes system with the rigid-lid condition

42 ENGINEERING↗

Corrosion behavior of Monofrax K-3 refractory in borosilicate-based model low activity waste glass melts

Owing to its good chemical and thermal durabilities at high temperatures, Monofrax K-3 refractory is widely used in nuclear waste vitrification as a lining material in melting vessels. However, the corrosion of K-3 refractory during the vitrification of nuclear waste is a serious problem because it affects the melter's safety, performance, and lifetime. Therefore, in the present study, we have focused on unearthing the impact of glass network formers, such as SiO 2 , B 2 O 3 , and Al 2 O 3 , in a model nuclear waste glass composition on the corrosion of Monofrax K-3 refractory. The corrosion tests have been performed per ASTM C621 at 1150°C for 5 days. The dimensional measurements on corroded K-3 refractory suggest that Al 2 O 3 and SiO 2 tend to reduce the refractory corrosion (neck loss), with the effect of Al 2 O 3 being significant. A corroded region on the K-3 refractory at the melt–refractory interface is observed. The corrosion occurs via a coupling of the melt infiltration induced by a capillary effect and the dissolution of Al, Mg, and Fe components from K-3 into the melt through chemical reactions. A Cr-rich layer is retained on the glass contact surface of the corroded K-3 refractory.

36 MATERIALS SCIENCE↗

Magnetoelectric properties at the Co/AlN(0001) interface

AlN nitride is a large-band-gap polar material that has gained interest due to its ability to become ferroelectric and its compatibility with Si- and GaN-based technologies. This compound could, therefore, be a good candidate to design new artificial multiferroics if combined with a ferromagnetic electrode. For this work, we performed first-principles calculations to investigate the set up of the magnetoelectric coupling at the Co/AlN(0001) interface. Our results describe a complex interfacial atomic structure with variable local magnetic properties as a function of the atom alignment. We predict an average variation of interface spin magnetization, when the polarization is reversed, of 3.83 𝜇B nm −2 , close to the values already reported in the literature at metal/oxide interfaces. This confirms the potential of this AlN-based ferroelectric compound to be used in future voltage-controlled spintronic devices.

36 MATERIALS SCIENCE↗

Coupled Monte Carlo and thermal-hydraulics modeling of a prismatic gas reactor fuel assembly using Cardinal

Cardinal is a MOOSE application that couples OpenMC Monte Carlo transport and NekRS computational fluid dynamics to the MOOSE framework, closing the neutronics and thermal-fluid gaps in conducting tightly-coupled, high-resolution multiscale and multiphysics analyses. By leveraging MOOSE's interfaces for wrapping external codes, Cardinal overcomes many challenges encountered in earlier multiphysics coupling works, such as file-based I/O or overly-restrictive geometry mapping requirements. In this work, we leverage a subset of the multiphysics interfaces in Cardinal to perform coupling of OpenMC neutron transport, MOOSE heat conduction, and THM thermal-fluids for steady-state modeling of a prismatic gas reactor fuel assembly.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Charge singlets and orbital-selective charge density wave transitions

The possibility of “orbitally selective Mott transitions” within a multiband Hubbard model, in which one orbital with large on-site electron-electron repulsion U 1 is insulating and another orbital, to which it is hybridized, with small U –1 , is metallic, is a problem of long-standing debate and investigation. In this paper we study an analogous phenomenon, the coexistence of metallic and insulating bands in a system of orbitals with different electron-phonon coupling. To this end, we examine two variants of the bilayer Holstein model: a uniform bilayer and a “Holstein-metal interface” where the electron-phonon coupling, λ, is zero in the “metallic” layer. In the uniform bilayer Holstein model, charge density wave (CDW) order dominates at small interlayer hybridization t 3 , but decreases and eventually vanishes as t 3 grows, providing a charge analog of singlet (spin liquid) physics. In the interface case, we show that CDW order penetrates into the metal layer and forms long-range CDW order at an intermediate ratio of inter- to intralayer hopping strengths, 1.4 ≲ t 3 /t ≲ 3.4. Furthermore, this is consistent with the occurrence of an “orbitally selective CDW” regime at weak t3 in which the layer with λ 1 ≠ 0 exhibits long-range charge order, but the “metallic layer” with λ –1 = 0, to which it is hybridized, does not.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Converter-Interfaced CHP Plant for Improved Grid-Integration, Flexibility and Resiliency

GE Research and its partner GE Renewables have proposed the use of an interface converter solution to increase the penetration of small to medium-sized CHP (1MWe to 20MWe) into distribution grids and improve their flexibility and grid support capability. Indeed, the proposed interface converter solution thanks to presence of the grid-ready inverter, allows to streamline the compliance to grid codes requirements, reduce the interconnection delays and costs and ultimately one of the main barriers for CHP adoption by commercial and industrial facilities. An additional benefit provided by the interface converter is the use of the grid-ready inverter for reactive power which eliminates the need of sizing the generator for that capability. These two benefits highly favor the economic feasibility of converter-interfaced CHP. Five user cases, each in one of the leading U.S states for CHP potential reported by the DOE in its estimation of the U.S Technical Potential of CHP, were selected to compare the economic performances of converter-interfaced CHP as compared with directly-coupled. They include a college campus in California, a hospital in New York, a water reclamation plant in Texas, a hotel in Minnesota, and a large office building in Pennsylvania. Results showed that, the presence of the interface converter allows to increase the return on investment (ROI) by 0.5 to 2 percentage points in most of the cases (4 of 5). Indeed, the interface converter by shortening the interconnection process allows to accelerate revenues while reducing interconnection costs. Added to the reduced cost of the required generator these savings trade favorably the capital cost of the converter. The analysis also showed that the profitability of the converter-interfaced CHP is highly sensitive to the energy price, interconnection delay, and converter cost. However, it appears that if the interface converter can shorten the interconnection process by at least 6 months, adopting this solution will be more economically viable than directly-coupled configuration in almost all the +23,000 sites of the U.S Technical Potential CHP. The evaluation of the benefits of a converter-interfaced CHP also showed that it enables higher ROI when coupled with other distributed energy resources (DER) such as battery energy systems (BESS) or solar photovoltaic (PV). Indeed, in those scenario, the grid-ready inverter included in the interface converter eliminates the need of separate inverters if DC-coupling is used. On the technical performance, it has been verified that the presence of the interface converter allows to reduce by 70% to 80% the CHP short-circuit contribution to grid faults. This not only reduces the mechanical and thermal stresses exposed to the CHP electrical components but also increases the grid hosting capacity which ultimately enables higher penetrations CHP. Another key benefit of the interface converter validated with hardware-in-the-loop simulations and testing is its superior capability for reactive power support. Indeed, using a power hardware testbed with two +700kW inverters configured in back-to-back, a microgrid controller and actual facilities loads it was demonstrated that the presence of the interface converter can help maintain a power factor near ~1 or regulate the voltage to ~1.0pu at the point of common coupling. This benefit can be highly valuable if in the future, due to higher penetration of renewable distributed energy resources (DER), utilities start billing demand charge based on kVA instead of kW as currently. It was also validated that converter-interfaced CHP can dispatch heat and power commands and seamlessly switch between the two modes while consistently controlling the power factor or voltage at PCC. Indeed, the power hardware testing showed that grid-connected converter-interfaced CHP can follow either the power or heat demand while maintaining a unity power factor at converter output. This research proved that the adoption of an interface converter as the solution for interconnection of CHP system into the distribution grid can greatly improve the economic feasibility of small to medium-sized CHP as well as the plant power quality, flexibility and resiliency. Additionally, it allows increased penetrations of CHP into the distribution grid, extends their grid support capability, and facilitates the integration of BESS and PV DER by streamlining their collocation within the same facilities. This ultimately provides an opportunity for commercial and small industrial facilities in the U.S to accelerate their energy transition thanks to the high energy efficiency of CHP systems and its reliable, flexible, and resilient microgrid operation when interconnected with an interface converter.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Real-Time Highly Resolved Spatial-Temporal Vehicle Energy Consumption Estimation Using Machine Learning and Probe Data

Real-time highly resolved spatial-temporal vehicle energy consumption is a key missing dimension in transportation data. Most roadway link-level vehicle energy consumption data are estimated using average annual daily traffic measures derived from the Highway Performance Monitoring System; however, this method does not reflect day-to-day energy consumption fluctuations. As transportation planners and operators are becoming more environmentally attentive, they need accurate real-time link-level vehicle energy consumption data to assess energy and emissions; to incentivize energy-efficient routing; and to estimate energy impact caused by congestion, major events, and severe weather. This paper presents a computational workflow to automate the estimation of time-resolved vehicle energy consumption for each link in a road network of interest using vehicle probe speed and count data in conjunction with machine learning methods in real time. The real-time pipeline can deliver energy estimates within a couple seconds on query to its interface. The proposed method was evaluated on the transportation network of the metropolitan area of Chattanooga, Tennessee. The volume estimation results were validated with ground truth traffic volume data collected in the field. To demonstrate the effectiveness of the proposed method, the energy consumption pipeline was applied to real-world data to quantify road transportation-related energy reduction because of mitigation policies to slow the spread of COVID-19 and to measure energy loss resulting from congestion.

Severino, Joseph↗

A First Principles Approach to Spectral Phonon Transport in Heterostructures

Understanding thermal transport across interfaces which give rise to a thermal resistance (also known as Kapitza resistance) is a critical issue affecting the development of nanotechnologies. Much modern and emergent nanotechnology consist of adjacent materials, and phonon mediated heat transfer governs thermal behavior across internal interfaces in these devices. The physics of thermal transport in solids are governed both by phenomena occurring at the atomic scale and interactions with the material's microstructure. The forecasting of fundamental quantities such as temperature, heat flux and thermal conductivity typically employs the semi-classical Boltzmann transport equation to predict the macroscopic behavior of materials in terms of the microscopic dynamics of its heat carriers. Kapitza resistance was first discovered in liquid helium experiments and has led to a fundamental research thrust in micro and nano-scale heat transport, the behavior of thermal carriers across internal interfaces. Thermal interfacial resistance (TIR) is a widely studied phenomenon, first engaged by Swartz and Pohl through their development of the acoustic and diffuse mismatch methods, then continued through myriad efforts with varying methods and approaches in an attempt to resolve carrier behavior at thermal interfaces. Many of the fundamental approaches to TIR have been at the nanoscale, and research is conducted with molecular dynamics (MD) and density functional theory (DFT) methods. The limitations of these methods is system size; atomistic methods tend to be limited to system sizes of 100,000 atoms or less. Larger length-scale methods have also been pursued, based on the principles of acoustic or diffuse mismatch, but not all include simulation of TIR using a full phonon band spectrum, or temperature dependent methods. Our approach to enabling phonon transport in layered materials draws upon our previous work of demonstrating spectrally coupled phonon transport in homogeneous and heterogeneous materials. We use a semi-analytical approach in which the Bose-Einstein (B-E) statistics set the strength of the phonon radiance in a frequency group, but the B-E statistics are informed with information from the transport system. The B-E statistics in a single frequency group feels the influence of all the groups through the spatial temperature. We also include a new field term which is an indicator of the amount of non-equilibrium behavior of the phonon spectrum---this is added to the phonon source term in all groups to ensure closure and conservation of energy, as the phonon groups in the transport system and the analytical systems are coupled. This work builds upon our previous approach by adding a phonon coupling term at an internal interface, using the principles of the DMM through transmission and reflection coefficients. In this work, the coefficients are determined through computing a common temperature at the interface, influenced by the phonon band structure of both materials, in effect, providing mixing between the two material systems and using the common temperature to set the strength of the phonon radiance at the boundaries on either side of the interface. Our approach uses material properties computed along various crystallographic orientations, and while some isotropy is built into the interface condition, the material properties weight the phonon distributions in the proper crystalline direction. Greater resolution of phonon behavior in proximity to an interface, and more accurate predictions of TIR are obtained. While it is true the assumption of diffuse mismatch can yield inconsistent results compared to experiment especially at low temperatures, this work focuses on room temperature and beyond effects, for future applications in nuclear fuel, or thermoelectric devices; a modified mismatch approach may be feasible if applied properly. Additionally, our methods focus on bridging mesoscale to engineering scale

36 MATERIALS SCIENCE↗

Spin-flop coupling at L⁢a 0.5 ⁢S⁢r 0.5 ⁢Fe⁢O 3 /L⁢a 0.7⁢ S⁢r 0.3 ⁢Mn⁢O 3 interfaces

Antiferromagnetic (AFM) spintronics offer several benefits compared to their ferromagnetic (FM) counterparts, such as high storage capacity and faster processing speed, however, difficulties in manipulating and detecting the AFM moments impede their implementation. Spin-flop coupling, the interfacial perpendicular coupling between FM and AFM moments, can be utilized to control the orientation of AFM moments with the application of moderate magnetic fields on the scale of tenths of a Tesla. Here, in this work, epitaxial bilayers of AFM La 0.5 Sr 0.5 FeO 3 (LSFO)/FM La 0.7 Sr 0.3 MnO 3 (LSMO) with fixed LSMO thickness (~85 u.c.) and LSFO thicknesses varying from 10 to 50 u.c. were investigated to determine the effect of Sr doping and La 1-x Sr x FeO 3 magnetocrystalline anisotropy on the strength of spin-flop coupling. X-ray magnetic linear dichroism demonstrated that the spin-flop coupling strength decreased with increasing LSFO layer thickness, persisting at a thickness of 50 u.c. (~20 nm). Furthermore, photoemission electron microscopy revealed a domain-by-domain correlation between the FM and AFM domains consistent with the perpendicular orientation dictated by spin-flop coupling. These results demonstrate that LSFO/LSMO bilayers have the potential to serve as a model materials system for AFM spin transport measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Feasibility Analysis of Converter-Interfaced Combined Heat and Power System

As a promising new design concept, the converter-interfaced combined heat and power (CHP) system is coupled to the bulk grid through a rectifier and a grid-ready tied inverter. Compared to the traditional directly-coupled CHP system, it removes the requirement for oversizing the CHP generator, limits the short-circuit contribution of the generator and simplifies the grid integration process of CHP system. This paper evaluates the economic benefits of this concept by calculating the annualized Return-on-Investment (ROI) and comparing it to the directly-coupled system. The economic analysis includes timeseries simulations to compute energy transactions with the bulk grid as well as sizing the equipment to calculate the capital and operational costs. Obtained results indicate that in majority of user cases evaluated, the converter-interfaced CHP systems can provide better ROI than directly-coupled systems. Given the additional technical benefits provided by inverter-based distributed energy resources (DERs), the proposed concept is proved to be technically viable and economically feasible.

03 NATURAL GAS↗

Defects vibrations engineering for enhancing interfacial thermal transport in polymer composites

To push upper boundaries of thermal conductivity in polymer composites, understanding of thermal transport mechanisms is crucial. Despite extensive simulations, systematic experimental investigation on thermal transport in polymer composites is limited. To better understand thermal transport processes, we design polymer composites with perfect fillers (graphite) and defective fillers (graphite oxide), using polyvinyl alcohol (PVA) as a matrix model. Measured thermal conductivities of ~1.38 ± 0.22 W m -1 K -1 in PVA/defective filler composites is higher than those of ~0.86 ± 0.21 W m -1 K -1 in PVA/perfect filler composites, while measured thermal conductivities in defective fillers are lower than those of perfect fillers. We identify how thermal transport occurs across heterogeneous interfaces. Thermal transport measurements, neutron scattering, quantum mechanical modeling, and molecular dynamics simulations reveal that vibrational coupling between PVA and defective fillers at PVA/filler interfaces enhances thermal conductivity, suggesting that defects in polymer composites improve thermal transport by promoting this vibrational coupling.

42 ENGINEERING↗

ELECTRIC FIELD-ASSISTED DIFFUSION WELDING TO FABRICATE ALLOY 617 COMPACT HEAT EXCHANGERS

Compact heat exchangers are of interest for a number of applications including advanced reactors. Alloy 617 is one of the top candidate materials for the gas-cooled reactor intermediate heat exchanger. Previous endeavors to diffusion weld Alloy 617 utilized hot pressing (HP). It was reported that grain boundary migration across the interface was hindered by extensive precipitation. Bonds of this nature have been observed to reduce the elevated-temperature mechanical properties compared to the wrought-product form. It was hypothesized that the electric current applied during electric-field-assisted sintering (EFAS) can overcome these challenges, resulting in improved diffusion welding (DW). This study investigated DW of Alloy 617 via EFAS. Stacks composed of three sheets that were 20 mm in diameter were welded using EFAS. Specimens were welded with an applied electric current, a pressure of 30 MPa, hold time of 30 min, and temperatures of 1050°C, 1100°C, and 1150°C. DW using HP as the zero-current analog of EFAS was also performed at the most promising EFAS conditions. Results revealed that both the applied electric current and temperature played a key role in precipitation and grain boundary migration in diffusion-welded Alloy 617. Precipitates were observed at the interface of the hot-pressed samples which limited grain boundary migration. Electric current was found to prevent precipitate formation along the interface at 1150°C. The electric current coupled with a temperature of 1150°C during EFAS resulted in significant grain boundary migration across the interface.

36 - MATERIALS SCIENCE↗

Improving the interface processes in the DOE/ACME model (Final Report)

This is the Final Report of our 4-year Energy Exascale Earth System Model (E3SM) project (3 years for the original project + 1-year no-cost extension). The overall objective of our project is to improve the interface processes in the E3SM. Two overarching questions have been addressed: 1) What are the major deficiencies of the (land-atmosphere, ocean-atmosphere, land-ocean, and snow-sea ice) interface processes in E3SM? 2) How can we improve the treatment of these deficiencies in E3SM? Four tasks have been carried out: to evaluate and improve the land–atmosphere coupling in E3SM; to evaluate and improve the ocean–atmosphere coupling in E3SM; to evaluate and improve the land–ocean coupling in E3SM; and to evaluate and improve the snow–sea ice coupling in E3SM.

54 ENVIRONMENTAL SCIENCES↗

Insights into Heterogeneous Catalysts under Reaction Conditions by In Situ/Operando Electron Microscopy

The advancement of clean energy and environment depends strongly on the development of efficient catalysts in a wide range of heterogeneous catalytic reactions, which has benefited from transmission electron microscopic techniques in determining the atomic-scale morphologies and structures. However, it is the morphology and structure under the catalytic reaction conditions that determine the performance of the catalyst, which has captured a surge of interest in developing and applying in situ/operando transmission electron microscopic techniques in heterogeneous catalysis. The major theme of this review is to highlight some of the most recent insights into heterogeneous catalysts under the relevant reaction conditions using in situ/operando transmission electron microscopic techniques. Rather than a comprehensive overview of the basic principles of in situ/operando techniques, this review focuses on the insights into the atomic-scale/nanoscale details of various catalysts ranging from single-component to multicomponent catalysts under heterogeneous catalytic, electrocatalytic, and photocatalytic reaction conditions involving both gas–solid and liquid–solid interfaces. Here, this focus is coupled with discussions of the correlation of the atomic, molecular, and nanoscale morphology, composition, and structure with the catalytic properties under the reaction conditions, shining light on the challenges and opportunities in design of nanostructured catalysts for clean and sustainable energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Interactive web mapping tools and custom subsurface cross-sections for interdisciplinary geologic investigation

Using Python-based geospatial analytics, open-source web mapping technologies, geophysical data models, and subsurface stratigraphy models from the Regional Geology Geologic Framework Model database assembled by Los Alamos National Laboratory, we developed a suite of web-based geologic investigation tools to identify and understand subsurface structures and geophysical properties concerning salt and shale formations within the contiguous United States. Coupled with a web map interface, these tools allow for the interactive visualization of various geologic data and demonstrate the ability to quickly generate custom subsurface cross-sections, borehole charts, and diagrams for azimuthal orientation data. These capabilities were developed for stakeholder and researcher use to facilitate informed decision making for spent nuclear waste disposition. However, these capabilities provide a flexible model for a variety of subsurface investigation needs, and we have demonstrated this flexibility by adapting these tools to meet visualization needs for various subsurface models within a web-based platform.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Molecular Design Principles for Photosystem I-Based Biohybrid Solar Fuel Catalysts

Direct solar-to-chemical conversion offers a compelling route to clean, dispatchable energy. Photosystem I (PSI), an evolutionarily optimized light-driven oxidoreductase, can be repurposed for solar-fuel production by coupling its photochemistry to catalytic interfaces. However, the molecular determinants that govern productive electron transfer to abiotic catalysts remain poorly understood. Here, we present molecular structures of active PSI-Pt nanoparticle (PtNP) biohybrids that reveal how protein architecture controls catalyst access, binding geometry, and photocatalytic efficiency. Removal of stromal subunits exposes the electron transfer chain and enables PtNP binding proximal to the F X cluster, demonstrating that steric occlusion limits access to native acceptor regions in PSI. In contrast, in trimeric PSI, PtNPs bind at multiple sites per monomer, but only a subset are positioned within electron transfer distance of terminal cofactors, resulting in a heterogeneous population of productive and nonproductive configurations. Structural analyses and molecular dynamics simulations define the interface topology, electrostatics, and cofactor-to-nanoparticle distances that govern catalyst binding and electron transfer. These results establish that catalytic inefficiency arises not only from intrinsic electron transfer constraints but also from the distribution of binding geometries imposed by the protein scaffold. Together, these findings provide a molecular framework linking protein structure to biohybrid function and define design principles for engineering PSI-based solar fuel systems and protein-nanomaterial interfaces for light-driven catalysis.

biohybrid↗

Sensitivity analysis of the technical and economic feasibility of converter-interfaced CHP System

The adoption of small-to-medium sized (1MW~20MW) combined heat and power (CHP) system is lagging, especially in industrial and commercial applications. Our prior research has proved that interfacing CHP with grid-ready converters can increase its economic value and technical benefits; this paper is focused on investigating the critical parameters impacting profitability of converter-interfaced CHP, including CHP sizing scenario, energy price, generator cost, converter cost, voltage support price, converter to engine size ratio and interconnection delay. An automatic toolkit for evaluating CHP return on investment (ROI) is developed to enhance the computation capability and efficiency. Based on varying the value of critical parameters, 975 use cases are analyzed. Results show that the profitability of converter-interfaced CHP over directly-coupled CHP is more sensitive to energy price, delays in interconnection process, converter cost and much less to generator cost or voltage support price.

converter, CHP, ROI, economic feasibility, sensiti↗

ARIES/Flatirons Facility - Hydrogen System Capability Buildout

Under the Advanced Research for Integrated Energy Systems (ARIES) initiative, NREL will build out hydrogen system capabilities at the Flatirons campus. The hydrogen infrastructure at the Flatirons campus will include a research-ready megawatt-scale electrolyzer with hydrogen compression and storage, and a fuel cell system. This hardware will support H2@Scale goals by enabling integrated systems R&D (e.g., to demonstrate grid services, energy storage, renewable hydrogen production, and innovative end-use applications). The system will be coupled with the controllable grid interface at the Flatirons campus and will be designed with flexibility to provide a testbed for integrated electrolyzer R&D, hydrogen utilization R&D, and to study the science of scaling for hydrogen energy systems.

39 EE - Hydrogen and Fuel Cell Technologies (EE-3F↗