Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “coupled system”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Expanded Accident Scenarios and Frequency Characteristics for a Fast Spectrum Molten Salt Reactor in an Integrated Energy System

Integration of advanced nuclear reactors to industrial processes in an integrated energy system (IES) has many potential advantages. The coupling of nuclear power to varied industrial processes introduces additional accident scenarios unique to the specific systems included in the IES. Similarly, noise in one system of the IES could potentially create negative effects in the other systems. Because of the limited amount of comparable nuclear IES operating experience, there is added value in scoping the inherent behavior of these systems in response to these transients. Here, this paper investigates the safety-related behavior of an open-source IES dynamic model of a fast spectrum molten salt reactor (MSR) powering a regenerative Rankine cycle for electricity production and a hybrid sulfur (HyS) cycle for hydrogen production. The simulations include a loss of cooling water to the Rankine cycle, a loss of sulfur in the HyS cycle, and the frequency characteristics of the entire IES across six orders of magnitude of frequency. The results show safe behavior in response to the two accident scenarios, wherein a disruption in heat transfer leads to increased salt temperatures and a decrease in reactor power. The frequency analysis shows that at higher frequencies, temperature changes propagating through an IES are increasingly damped to the point of negligibility.

Dunkle, Nicholas [Univ. of Tennessee, Knoxville, T↗
DOE OSTI2021

"Hybrid fracture/matrix modeling for well completion options evaluation"

Orientation and completion for well pairs that have been subjected to multi-zonal stimulation play a critical role in the long-term performance of an Enhanced Geothermal Reservoir. Here we present the development of a methodology to rapidly and efficiently numerically simulate mixed fracture-matrix flow systems for evaluation of well design and completion options. The methodology is based on a loose coupling framework, allowing the fracture and matrix systems to be meshed separately. The fracture system includes the integration of fracture growth and aperture data from well stimulation simulations of stochastically generated fracture networks. Automatic mesh refinement is used in the matrix simulation to resolve heat transfer near the fracture network. This simulation framework is used to efficiently determine optimal production and injection well placement using adaptive sampling.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Coupled Interfacial and Bulk Kinetics Govern the Timescales of Multiphase Ozonolysis Reactions

Chemical transformations in aerosols impact the lifetime of particle phase species, the fate of atmospheric pollutants, and both climate- and health-relevant aerosol properties. Timescales for multiphase reactions of ozone in atmospheric aqueous phases are governed by coupled kinetic processes between the gas phase, the particle interface, and its bulk, which respond dynamically to reactive consumption of O 3 . However, models of atmospheric aerosol reactivity often do not account for the coupled nature of multiphase processes. Herein, to examine these dynamics, we use new and prior experimental observations of aqueous droplet reaction kinetics, including three systems with a range of surface affinities and ozonolysis rate coefficients ( trans -aconitic acid (C 6 H 6 O 6 ), maleic acid (C 4 H 4 O 4 ), and sodium nitrite (NaNO 2 )). Using literature rate coefficients and thermodynamic properties, we constrain a simple two-compartment stochastic kinetic model which resolves the interface from the particle bulk and represents O 3 partitioning, diffusion, and reaction as a coupled kinetic system. Our kinetic model accurately predicts decay kinetics across all three systems, demonstrating that both the thermodynamic properties of O 3 and the coupled kinetic and diffusion processes are key to making accurate predictions. An enhanced concentration of adsorbed O 3 , compared to gas and bulk phases is rapidly maintained and remains constant even as O 3 is consumed by reaction. Multiphase systems dynamically seek to achieve equilibrium in response to reactive O 3 loss, but this is hampered at solute concentrations relevant to aqueous aerosol by the rate of O 3 arrival in the bulk by diffusion. As a result, bulk-phase O 3 becomes depleted from its Henry's law solubility. This bulk-phase O 3 depletion limits reaction timescales for relatively slow-reacting organic solutes with low interfacial affinity (i.e., trans-aconitic and maleic acids, with k rxn ≈ 10 3 -10 4 M -1 s -1 ), which is in contrast to fast-reacting solutes with higher surface affinity (i.e., nitrite, with k rxn ≈ 10 5 M -1 s -1 ) where surface reactions strongly impact the observed decay kinetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Thermalization of Interacting Quasi-One-Dimensional Systems

Many experimentally relevant systems are quasi-one-dimensional, consisting of nearly decoupled chains. In these systems, there is a natural separation of scales between the strong intrachain interactions and the weak interchain coupling. When the intrachain interactions are integrable, weak interchain couplings play a crucial part in thermalizing the system. Here, we develop a Boltzmann-equation formalism involving a collision integral that is asymptotically exact for any interacting integrable system, and apply it to develop a quantitative theory of relaxation in coupled Bose gases in the experimentally relevant Newton's cradle setup. Here we find that relaxation involves a broad spectrum of timescales. We provide evidence that the Markov process governing relaxation at late times is gapless; thus, the approach to equilibrium is generally nonexponential, even for spatially uniform perturbations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Second-generation downscaled earth system model data using generative machine learning

The second-generation Sup3rCC dataset provides high-resolution meteorological data generated through the downscaling of multiple earth system models (ESMs) from the Coupled Model Intercomparison Project Phase 6 (CMIP6). This downscaling is performed through application of a generative machine learning approach called Super-Resolution for Renewable Resource Data (sup3r). This dataset builds on the first-generation Sup3rCC data by applying improved bias correction methods and adding downscaled precipitation to the output variables. As with the first Sup3rCC version, the data still include temperature, wind speed and direction at multiple heights, pressure, three components of downwelling solar radiation, and relative humidity—all at 4-kilometer (km) hourly resolution over the contiguous United States. This is a 25x spatial enhancement and 24x temporal enhancement of the source 100-km daily-average ESM data. This extension of the Sup3rCC dataset includes data from six ESMs from two shared socioeconomic pathways (SSPs) totaling 400 years of data with multiple future projections of changing meteorological conditions. The scenario selection was based on a structured evaluation of historical ESM skill and comprehensive representation of possible trajectories of future climate change in temperature, humidity, precipitation, solar irradiance, and near-surface wind speeds. The inclusion of multiple future projections is intended to enable users to assess key drivers of un 36 certainty and variability. All data are double-bias corrected, resulting in a product that can be used out-of-the-box for energy system analysis with minimal historical bias. The potential applications of Sup3rCC data extend to various topics in renewable energy resource assessment, energy systems modeling, and grid resilience studies. High-resolution future meteorological projections are critical for evaluating the effects of changing meteorological conditions on renewable energy generation, energy demand, and for optimizing energy storage and grid infrastructure. The 4-km hourly resolution of the downscaled data enables understanding of spatial and temporal variability at the scales necessary for energy system operational planning. In addition, the dataset can support risk assessments by providing detailed information on possible future extreme weather events and long-term meteorological variability at scales relevant to energy infrastructure. By offering an enhanced representation of possible future meteorological conditions, the second-generation Sup3rCC dataset enables more precise modeling of energy resilience and adaptation strategies in response to changing meteorological conditions.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Country-level land carbon sink and its causing components by the middle of the twenty-first century

Abstract Background Countries have long been making efforts by reducing greenhouse-gas emissions to mitigate climate change. In the agreements of the United Nations Framework Convention on Climate Change, involved countries have committed to reduction targets. However, carbon (C) sink and its involving processes by natural ecosystems remain difficult to quantify. Methods Using a transient traceability framework, we estimated country-level land C sink and its causing components by 2050 simulated by 12 Earth System Models involved in the Coupled Model Intercomparison Project Phase 5 (CMIP5) under RCP8.5. Results The top 20 countries with highest C sink have the potential to sequester 62 Pg C in total, among which, Russia, Canada, USA, China, and Brazil sequester the most. This C sink consists of four components: production-driven change, turnover-driven change, change in instantaneous C storage potential, and interaction between production-driven change and turnover-driven change. The four components account for 49.5%, 28.1%, 14.5%, and 7.9% of the land C sink, respectively. Conclusion The model-based estimates highlight that land C sink potentially offsets a substantial proportion of greenhouse-gas emissions, especially for countries where net primary production (NPP) likely increases substantially and inherent residence time elongates.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Strong collisionless coupling between an unmagnetized driver plasma and a magnetized background plasma

Fast-exploding plasmas traveling though magnetized, collisionless plasmas can occur in a variety of physical systems, such as supernova remnants, coronal mass ejections, and laser-driven laboratory experiments. To study these systems, it is important to understand the coupling process between the plasmas. Here, in this work, we develop a semi-analytical model of the parameters that characterize the strong collisionless coupling between an unmagnetized driver plasma and a uniformly and perpendicularly magnetized background plasma. In particular, we derive analytical expressions that describe the characteristic diamagnetic cavity and magnetic compression of these systems, such as their corresponding velocities, the compression ratio, and the maximum size of the cavity. The semi-analytical model is compared with collisionless 1D particle-in-cell simulations and experimental results with laser-driven plasmas. The model allows us to provide bounds for parameters that are otherwise difficult to diagnose in experiments with similar setups.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Modeling Functional Organic Chemistry in Arctic Rivers: An Idealized Siberian System

Rivers of the Arctic will become ever more important for the global climate, since they carry a majority of continental dissolved organic carbon flux into the rapidly changing polar ocean. Aqueous organics comprise a wide array of functional groups, several of which are likely to impact coastal and open water biophysical properties. Light attenuation, interfacial films, aerosol formation, gas release and momentum exchange can all be cited. We performed Lagrangian kinetic modeling for the evolution of riverine organic chemistry as the molecules in question make their way from the highlands to Arctic outlets. Classes as diverse as the proteins, sugars, lipids, re-condensates, humics, bio-tracers and small volatiles are all included. Our reduced framework constitutes an idealized northward flow driving a major hydrological discharge rate and primarily representing the Russian Lena. Mountainous, high solute and tundra sources are all simulated, and they meet up at several points between soil and delta process reactors. Turnover rates are parameterized beginning with extrapolated coastal values imposed along a limited tributary network, with connections between different terrestrial sub-ecologies. Temporal variation of our total dissolved matter most closely resembles the observations when we focus on the restricted removal and low initial carbon loads, suggesting relatively slow transformation along the water course. Thus, channel combinations and mixing must play a dominant role. Nevertheless, microbial and photochemical losses help determine the final concentrations for most species. Chemical evolution is distinct for the various functionalities, with special contributions from pre- and post-reactivity in soil and delta waters. Several functions are combined linearly to represent the collective chromophoric dissolved matter, characterized here by its absorption. Tributaries carry the signature of lignin phenols to segregate tundra versus taiga sources, and special attention is paid to the early then marine behaviors of low molecular weight volatiles. Heteropolycondensates comprise the largest percentage of reactive carbon in our simulations due to recombination/accumulation, and they tend to be preeminent at the mouth. Outlet concentrations of individual structures such as amino acids and absorbers lie above threshold values for biophysical influence, on the monolayer and light attenuation. The extent of coastal spreading is examined through targeted regional box modeling, relying on salinity and color for calibration. In some cases, plumes reach the scale of peripheral arctic seas, and amplification is expected during upcoming decades. Conclusions are mapped from the Lena to other boreal discharges, and future research questions are outlined regarding the bonding type versus mass release as permafrost degrades. Dynamic aqueous organic coupling is recommended for polar system models, from headwaters to coastal diluent.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Reducing uncertainty of polar to midlatitude linkages using DOE’s E3SM in a coordinated model-experiment setting

This project brought DOE’s climate modeling effort with the Energy Exascale Earth System Model into the Polar Amplification Model Intercomparison Project (PAMIP), which is part of the sixth and latest Coupled Model Intercomparison Project, CMIP6. PAMIP examines the causes and consequences of polar amplification, when external forcing results in a larger temperature increase in high latitudes than the global average, in a coordinated set of model experiments with a common modeling protocol. Our teams from UC Irvine and the University of Toronto have designed, carried out, analyzed, and disseminated PAMIP output from the Energy Exascale Earth System Model (E3SM) and the Community Earth System Model (CESM). PAMIP’s ongoing stream of significant new results have advanced progress in the community’s understanding and led to new outstanding research questions that have motivated further work. PAMIP has led to improved consensus on the atmospheric response to sea ice loss. The important finding is that for a similar sea ice anomaly forcing, the simulated atmospheric response in the troposphere is remarkably consistent among the 16 models’ runs analyzed. The zonal-mean tropospheric response consists of a very robust equatorward shift of the westerly flow in mid-latitudes. However, while the multi-model mean response is robust, it has a weak amplitude relative to internal variability. We identified a weakness in the models (including E3SM) in terms of their response to sea-ice forcing that is related to eddy forcing (or nonlinear dynamical effects) at mid- to high latitudes. In fact, E3SM is an outlier in terms of the models participating, and in that sense, it turned out to be a vital participant model. We found that reductions in energy transport due sea-ice loss and involving dry air only are compensated by increases in moist energy transport from warmer sea surface temperature in midlatitudes. This leads to a large spread in energy transport into the Arctic and is a potential source of spread in Arctic amplification. We identified an important role that climate modes, including tropical modes of variability (El Nino and the Southern Oscillation (ENSO); the Quasi-biennial Oscillation (QBO)) play in the response to sea-ice anomalies, including in ocean coupled experiments. Similarly, we identified and quantified the contribution of sea-ice thickness to the atmospheric response compared to the response to sea-ice extent only. We found that it is important to run large ensembles and even with an ensemble size of 100 simulations the response is largely influenced by internal variability. We demonstrated convincingly that Ural blocking, not sea-ice loss, provides the weakening of the stratospheric polar vortex in fall/early winter and a negative phase of the North Atlantic Oscillation that can last for up to two months. However, sea-ice anomalies can influence the background flow so that the response to Ural blocking is more persistent under low sea-ice conditions in the Barents/Kara Sea than high sea ice Atmospheric model hierarchies that progressively add individual processes have a long history in providing dynamical insight for modeling the atmosphere. Similarly, coupled model hierarchies that progressively add individual ocean processes can provide insights into the workings of the coupled climate system, however such hierarchies have not been available except for a non-dynamical slab ocean model. Because of the missing processes, surface flux corrections must be added to produce a target climate. In this project, we managed to overcome this problem and develop a globally coupled ocean model hierarchy in CESM that can turn on and off the processes of mixed-layer entrainment and Ekman flow. We used the hierarchy to study the impact of Arctic sea-ice loss on the climate system. We find that the effect of mixed-layer entrainment on ocean heat uptake influences the atmospheric circulation by shifting the latitudinal positions of the mid-latitude westerly jet and the Intertropical Convergence Zone (ITCZ). In quadrupled CO 2 experiments, we studied how air-sea coupling affects the response of tropical rainfall under global warming. In order to identify the importance of individual ocean processes, we used the hierarchy of ocean models to separate the effects of seasonal mixed-layer entrainment, wind-driven Ekman flows, and frictional flows. We showed that including Ekman and frictional flows allows our simulation to produce the Pacific Ocean's enhanced equatorial warming pattern and equatorward ITCZ contraction noted in previous climate simulations. We also showed that the frictional flow, which has yet to receive much attention, is as important as the Ekman flow in generating equatorial heat convergence.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Free space Thomson scattering to study high energy density shocks

A free space collective Thomson scattering system has been developed to study pulsed power produced plasmas. While most Thomson scattering diagnostics on pulsed power machines use a bundle of fibers to couple scattered light from the plasma to the spectrometer, this system used free space coupling of the light, which enabled a spatially continuous image of the plasma. Initial experiments with this diagnostic were performed on an inverse wire array generated by a 200 kA, 1100 ns rise time pulse power generator. The capabilities of this diagnostic were demonstrated by using the low frequency ion acoustic wave feature of the Thomson scattering spectra to measure the plasma flow velocity. The diagnostic was demonstrated to measure velocities between 20 and 40 km/s with an error of 4.7 km/s when fitting with a 600 μm spatial resolution or 8.9 km/s when fitting with a 150 μm spatial resolution. In some experiments, the diagnostic observed a bow shock in the plasma flow as the scattering intensity increased and flow velocity decreased.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Topological Machine Learning Methods for Power System Responses to Contingencies

While deep learning tools, coupled with the emerging machinery of topological data analysis, are proven to deliver various performance gains in a broad range of applications, from image classification to biosurveillance to blockchain fraud detection, their utility in areas of high societal importance such as power system modeling and, particularly, resilience quantification in the energy sector yet remains untapped. To provide fast acting synthetic regulation and contingency reserve services to the grid while having minimal disruptions on customer quality of service, we propose a new topology-based system that depends on a neural network architecture for impact metric classification and prediction in power systems. This novel topology-based system allows one to evaluate the impact of three power system contingency types, in conjunction with transmission lines, transformers, and transmission lines combined with transformers. We show that the proposed new neural network architecture equipped with local topological measures facilitates more accurate classification of unserved load as well as the amount of unserved load. In addition, we are able to learn more about the complex relationships between electrical properties and local topological measurements on their simulated response to contingencies for the NREL-SIIP power system.

contingency analysis↗
DOE OSTI2022

Observation of Weyl exceptional rings in thermal diffusion

A non-Hermitian Weyl equation indispensably requires a three-dimensional (3D) real/synthetic space, and it is thereby perceived that a Weyl exceptional ring (WER) will not be present in thermal diffusion given its purely dissipative nature. Here, we report a recipe for establishing a 3D parameter space to imitate thermal spinor field. Two orthogonal pairs of spatiotemporally modulated advections are employed to serve as two synthetic parameter dimensions, in addition to the inherent dimension corresponding to heat exchanges. We first predict the existence of WER in our hybrid conduction–advection system and experimentally observe the WER thermal signatures verifying our theoretical prediction. When coupling two WERs of opposite topological charges, the system further exhibits surface-like and bulk topological states, manifested as stationary and continuously changing thermal processes, respectively, with good robustness. Our findings reveal the long-ignored topological nature in thermal diffusion and may empower distinct paradigms for general diffusion and dissipation controls.

42 ENGINEERING↗
DOE OSTI2025

Bulky Phosphine Ligands Promote Palladium-Catalyzed Protodeboronation

The Suzuki-Miyaura cross-coupling reaction is plagued by protodeboronation, an undesirable side reaction with water that consumes the boronic acid derivatives required for the cross-coupling reaction. Meticulous mechanistic studies have previously established protodeboronation to be highly sensitive to the nature of the boronic reagent and reaction conditions. Particularly, the presence of bases, which are essential for the Suzuki-Miyaura coupling, is known to catalyze protodeboronation. However, protodeboronation catalyzed by palladium-phosphine complexes, the benchmark catalyst system for Suzuki-Miyaura cross-coupling, has been understudied compared to its base-catalyzed counterpart. Here, we demonstrate, using automated high-throughput experimentation, comprehensive computational mechanistic analyses and kinetic modeling, that protodeboronation is accelerated by palladium(II) complexes bound to bulky phosphine ligands. While sterically hindered ligands are typically used to facilitate difficult cross-couplings, these ligands can instead paradoxically impede cross-coupling product formation, requiring careful and judicious consideration when choosing ligands for Suzuki-Miyaura cross-couplings.

Ser, Cher Tian [University of Toronto, ON (Canada)↗
DOE OSTI2023

Assessment of Nuclear Energy to Support Negative Emission Technologies

The feasibility and performance of nuclear energy coupled with Negative Emission Technology (NET) processes were investigated in this report. Three overarching questions from nuclear NET systems guided this research: which NET would be able to use heat and/or electricity from nuclear power plants (NPPs); what is the performance and cost of a nuclear NET system; and what would be the market outlook for this system? Among the various NETs that are actively being developed, several were found to potentially benefit from coupling with an NPP via (1) large amounts of decarbonized and constant-output electricity; (2) free waste heat or cheap low-temperature heat; or (3) high-temperature heat. NPPs were found to be compatible with Direct Air Capture (DAC) systems, and a detailed techno-economic analysis of coupled NPP&DAC systems was performed. Preliminary analysis also indicated that biomass and water-based NETs are potentially compatible with NPPs, but further work is needed to quantify the performance of these nuclear NET systems. Design and performance analyses were completed for both liquid solvent DAC (L-DAC) and solid sorbent DAC (S-DAC) technologies. A 1.0-GWth NPP coupled with L-DAC and S-DAC was found to be able to capture 12–15 Mt CO 2 /yr and 1.0–1.5 Mt CO 2 /yr, respectively. While the L-DAC process enables much greater CO 2 capture than the S-DAC process when both are sized with a 1 GWth NPP, the NPP&L-DAC system considered also requires >2 GWth natural gas oxy-combustion to reach adequate temperature in the calciner. CO 2 generated from natural gas combustion is also captured as part of the calcination process, in addition to the CO 2 captured from air, resulting in overall CO 2 sequestration of close to 30% more than what is captured from air. The cost of carbon capture calculated with the levelized cost of DAC (LCOD) had a range of $\$170–260$/tCO 2 for NPP&L-DAC systems and a range of $\$650–680$/tCO 2 for NPP&S-DAC systems. For both DAC systems, the NPP provides economic benefit when compared to previous National Energy Technology Laboratory (NETL) studies of non-nuclear DAC systems, leading to reduction of LCOD by 5–7% for L-DAC, and 8–13% for S-DAC. For the NPP&DAC systems, a preliminary market analysis reviewed potential CO 2 market prices and eligibility for incentives. The estimated potential revenues for CO 2 capture (coming from federal incentive, CO 2 commodity markets, or offset market) is in the range of $\$170–979$ tCO 2 , and the results show that because of lower LCOD, the NPP&L-DAC process would be more attractive to a market than the NPP&S-DAC process. The large investment needed for NPP&DAC processes would require long-term certainty of sufficient market size, CO 2 prices, and incentives. Enabling NPPs to ramp DAC operation up or down based on electricity market price is not expected to significantly increase revenues of the NPP&DAC system. This is because the revenues from CO 2 sequestration are required to be very high to justify the deployment and continuous operation of the very expensive DAC technologies. In this analysis, several new research questions were uncovered, and follow-up analyses are recommended for further investigation, including a detailed feasibility study of NPP coupled with other NET systems such as biomass pyrolysis and gasification with carbon capture and storage, and seawater carbon capture.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

SpectrumSDT: A program for parallel calculation of coupled rotational-vibrational energies and lifetimes of bound states and scattering resonances in triatomic systems

In this work, we present SpectrumSDT – a program for calculations of energies and lifetimes of bound rotational-vibrational states below and scattering resonances above the dissociation threshold on a global potential energy surface of a triatomic system, which may include stable molecules, weekly-bound van-der-Waals complexes, and unbound atom + diatom scattering systems. Large-amplitude vibrational motion is treated explicitly using hyper-spherical coordinates. Three options for the rotational-vibrational interaction are supported: uncoupled (symmetric top rotor), partially coupled (to include interaction between several nearest states only) and full-coupled (vibrating asymmetric-top rotor). In addition to energies and lifetimes, SpectrumSDT is able to integrate ro-vibrational wave functions over the user-defined regions of potential energy surface, which helps to classify these states. In this release of the code, SpectrumSDT is limited to ABA-type molecules with wave functions that do not extend into the regions near Eckart singularities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Spin dynamics in antiferromagnetic oxypnictides and fluoropnictides: LaMnAsO, LaMnSbO, and BaMnAsF

In this study, inelastic neutron scattering (INS) from polycrystalline antiferromagnetic LaMnAsO, LaMnSbO, and BaMnAsF are analyzed using a J 1 - J 2 - J c Heisenberg model in the framework of the linear spin-wave theory. All three systems show clear evidence that the nearest- and next-nearest-neighbor interactions within the Mn square lattice layer ( J 1 and J 2 ) are both antiferromagnetic (AFM). However, for all compounds studied the competing interactions have a ratio of 2 J 2 / J 1 < 1 , which favors the square lattice checkerboard AFM structure over the stripe AFM structure. The interplane coupling J c in all three systems is on the order of ~ 3 × 10 - 4 J 1 , rendering the magnetic properties of these systems with quasi-two-dimensional character. The substitution of Sb for As significantly lowers the in-plane exchange coupling, which is also reflected in the decrease of the Néel temperature, T N . Although BaMnAsF shares the same MnAs sheets as LaMnAsO, their J 1 and J 2 values are substantially different. Lastly, using density functional theory, we calculate exchange parameters J i j to rationalize the differences among these systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

C3F: Collaborative Container-based Model Coupling Framework

Solving complex real-world grand challenge problems requires in-depth collaboration of researchers from multiple disciplines. Such collaboration often involves harnessing multiscale and multi-dimensional data and combining models from different fields to simulate systems. However, the progress on this front has been limited mainly due to significant gaps in domain knowledge and tools that are typically employed in silos of the domains. Researchers from different fields face considerable barriers to understanding and reusing each other’s data/models in order to collaborate effectively. For example, in solving the global sustainability problems, researchers from hydrology, climate science, agriculture, and economics need to run their respective models to study different components of the global and local food, energy and water systems while, at the same time, need to interact with other researchers and integrate the results of one model with another. Developing this kind of model coupling workflow calls for (1) a large amount of data being processed and exchanged across domains and organizations, (2) identifying and processing the output of one model to make it ready for integration into another model, (3) controlling the workflow dynamically so that it runs until a certain convergence condition or other criteria is met, and (4) close collaboration among the modelers to explore, tune, and test the configuration and data transformation needed to link the models. We have developed C3F, a flexible collaborative model coupling framework to help researchers accelerate their model integration and linking efforts by leveraging advanced cyberinfrastructure such as high-performance computing and virtual containers. In this paper, we describe our experience and lessons learned in developing this cyberinfrastructure solution to support the linking of Water Balance Model (WBM) and SIMPLE-G agricultural economic model in an NSF funded INFEWS project and a DOE-funded Program on Coupled Human and Earth Systems (PCHES) to study the implications of groundwater scarcity for food-energy-water systems. The C3F model coupling framework can be extended to facilitate other model linkages as well.

containerization↗
DOE OSTI2021

An approach to characterizing spatial aspects of image system blur

Quantitative X-ray radiographic imaging systems that utilize a charged couple device (CCD) camera connected to a thick, monolithic scintillator can exhibit blur that varies spatially across the field of view, especially for thick scintillators used in pulse-power radiography of dynamically compressed objects. Here, a three-point approach to estimating and accounting for this effect is demonstrated by (a) using a local estimation technique to measure the effect of blurring a calibration object at key locations across the field of view, (b) combining each of the local estimates into a spatially varying blurring function via partitions of unity interpolation, and (c) resolving the effects of that blur on the image by solving an ill-posed inverse problem using a spatially varying regularization term. The technique is demonstrated on synthetic examples and actual radiographs collected at the Naval Research Laboratory’s (NRL)Mercury pulsed power facility.

97 MATHEMATICS AND COMPUTING↗