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At least 469 records · Page 26

Iron surface corrosion in supercritical CO2 at atomic scale investigated by molecular dynamics simulations

Understanding the corrosion behavior of steels in supercritical carbon dioxide (S-CO2) is essential for ensuring the safe application of S-CO2 as a heat-transfer fluid in high-temperature energy systems, including advanced nuclear reactors. In this work, molecular dynamics (MD) simulations using ReaxFF potential are performed to explore the atomic-scale corrosion mechanisms of body-centered cubic iron (BCC-Fe) in S-CO2. The results show that CO2 molecules in S-CO2 decompose at the Fe surface, generating free C and O atoms that form Fe-C and Fe-O bonds and subsequently produce oxides and carbides. Concurrently, Fe atoms dissolve from the surface and diffuse into the S-CO2 region, resulting in interdiffusion of Fe, C and O atoms at the interface. The corrosion-layer thickness calculations show that high pressure and temperature induced by S-CO2 have stronger effects than surface orientation on the corrosion process. In addition, surface Fe atoms undergo substantial displacement under S-CO2 exposure, further accelerating corrosion. When a radiation-induced void is introduced near the Fe surface, the corrosion is enhanced. The void-matrix interface expands the reaction surface area and simultaneously induces corrosion reactions inside the bulk, resulting in a deeper penetration of C and O and thicker corrosion layers. All these results indicate that high-temperature, high-pressure and radiation-induced voids can seriously affect the corrosion of Fe in S-CO2, and must be considered to better use S-CO2 in nuclear facilities.

Li, Wenhua↗

Proportional and Integral Thermal Control System for Large Scale Heating Tests

The National Aeronautics and Space Administration Armstrong Flight Research Center (Edwards, California) Flight Loads Laboratory is a unique national laboratory that supports thermal, mechanical, thermal/mechanical, and structural dynamics research and testing. A Proportional Integral thermal control system was designed and implemented to support thermal tests. A thermal control algorithm supporting a quartz lamp heater was developed based on the Proportional Integral control concept and a linearized heating process. The thermal control equations were derived and expressed in terms of power levels, integral gain, proportional gain, and differences between thermal setpoints and skin temperatures. Besides the derived equations, user's predefined thermal test information generated in the form of thermal maps was used to implement the thermal control system capabilities. Graphite heater closed-loop thermal control and graphite heater open-loop power level were added later to fulfill the demand for higher temperature tests. Verification and validation tests were performed to ensure that the thermal control system requirements were achieved. This thermal control system has successfully supported many milestone thermal and thermal/mechanical tests for almost a decade with temperatures ranging from 50 F to 3000 F and temperature rise rates from -10 F/s to 70 F/s for a variety of test articles having unique thermal profiles and test setups.

Thermal Control System↗

Urbanization exacerbates continental- to regional-scale warming

Urbanization is usually ignored when estimating past changes in large-scale climate and for future climate projections since cities historically covered a small fraction of the Earth’s surface. Here, by combining global land surface temperature observations with historical estimates of urban area, we demonstrate that the urban contribution to continental- to regional-scale warming has become non-negligible, especially for rapidly urbanizing regions and countries in Asia. Consequently, expected urban expansion over the next century suggests further increased urban influence on large-scale surface climate in the future (approximately 0.16 K for North America and Europe for high-emission scenario in 2100). Based on these results, also seen for air temperature, we argue that, in line with other forms of land use/land cover change, urbanization should be explicitly included in climate change assessments. This requires incorporation of dynamic urban extent and biophysics in current-generation Earth system models to quantify potential urban feedback on the climate system across scales.

Chakraborty, TC↗

Characterization of the Scale Model Acoustic Test Overpressure Environment using Computational Fluid Dynamics

The Scale Model Acoustic Test (SMAT) is a 5% scale test of the Space Launch System (SLS), which is currently being designed at Marshall Space Flight Center (MSFC). The purpose of this test is to characterize and understand a variety of acoustic phenomena that occur during the early portions of lift off, one being the overpressure environment that develops shortly after booster ignition. The pressure waves that propagate from the mobile launcher (ML) exhaust hole are defined as the ignition overpressure (IOP), while the portion of the pressure waves that exit the duct or trench are the duct overpressure (DOP). Distinguishing the IOP and DOP in scale model test data has been difficult in past experiences and in early SMAT results, due to the effects of scaling the geometry. The speed of sound of the air and combustion gas constituents is not scaled, and therefore the SMAT pressure waves propagate at approximately the same speed as occurs in full scale. However, the SMAT geometry is twenty times smaller, allowing the pressure waves to move down the exhaust hole, through the trench and duct, and impact the vehicle model much faster than occurs at full scale. The DOP waves impact portions of the vehicle at the same time as the IOP waves, making it difficult to distinguish the different waves and fully understand the data. To better understand the SMAT data, a computational fluid dynamics (CFD) analysis was performed with a fictitious geometry that isolates the IOP and DOP. The upper and lower portions of the domain were segregated to accomplish the isolation in such a way that the flow physics were not significantly altered. The Loci/CHEM CFD software program was used to perform this analysis.

Nielsen, Tanner↗

Definition and preliminary design of the Laser Atmospheric Wind Sounder (LAWS) phase 1. Volume 2

The steps and engineering trades and analyses used in establishing the initial requirements and in developing a concept and configuration for the laser atmospheric wind sounder (LAWS) instrument. A summary of the performance anticipated from the baseline configuration, and a bibliography are presented. LAWS, which is a facility instrument of the Earth observing system (EOS), is the culmination of over 20 years of effort in the field of laser Doppler wind sensing and will be the first instrument to fly in space capable of providing global-scale tropospheric wind profiles at high spatial resolutions. Global-scale wind profiles are necessary for: (1) more accurate diagnosis of large-scale circulation and climate dynamics; (2) improved numerical weather prediction; (3) improved understanding of mesoscale systems; and (4) improved understanding of global biogeochemical and hydrologic cycles. The objective of phase 1 was to define and perform a preliminary design for the LAWS instrument. The definition phase consisted of identifying realistic concepts for LAWS and analyzing them in sufficient detail to be able to choose the most promising one for the LAWS instrument. Systems and subsystems configurations were then developed for the chosen concept. The concept and subsequent configuration were to be compatible with two prospective platforms: the Japanese polar orbiting platform (JPOP) and as an attached payload on the Space Station Freedom. After a thorough and objective concept selection process, a heterodyne detection Doppler lidar using a CO2 laser transmitter operating a 9.1 micron over a 2.1 micron solid state system was chosen. A configuration for LAWS that meets the performance requirements was designed at the conclusion of phase 1.

Source record↗

Exploring the Frontiers of Energy Efficiency using Power Management at System Scale

In the face of surging power demands for exascale HPC systems, this work tackles the critical challenge of understanding the impact of software-driven power management techniques like Dynamic Voltage and Frequency Scaling (DVFS) and Power Capping. These techniques have been actively developed over the past few decades. By combining insights from GPU benchmarking to understand application power profiles, we present a telemetry data-driven approach for deriving energy savings projections. This approach has been demonstrably applied to the Frontier supercomputer at scale. Our findings based on three months of telemetry data indicate that, for certain resource-constrained jobs, significant energy savings (up to 8.5%) can be achieved without compromising performance. This translates to a substantial cost reduction, equivalent to 1438 MWh of energy saved. The key contribution of this work lies in the methodology for establishing an upper limit for these best-case scenarios and its successful application. This work enables HPC professionals to optimize the power-performance trade-off within constrained power budgets, not only for the exascale era but also beyond.

Karimi, Ahmad Maroof↗

A wind-tunnel investigation of a B-52 model flutter suppression system

Flutter modeling techniques have been successfully extended to the difficult case of the active suppression of flutter. The demonstration was conducted in a transonic dynamics tunnel using a 1/30 scale, elastic, dynamic model of a Boeing B-52 control configured vehicle. The results from the study show that with the flutter suppression system operating there is a substantial increase in the damping associated with the critical flutter mode. The results also show good correlation between the damping characteristics of the model and the aircraft.

Redd, L. T.↗

Field-scale dynamics of planting dates in the US Corn Belt from 2000 to 2020

Crop planting dates are a dynamic feature of agricultural systems that respond to short- and long-term climate signals, crop and cultivar selection, and technology changes. Planting date records are essential for yield gap analyses, accurate crop modeling, and tracking farmer adaptations to weather and climate change. Although planting dates have high variation at local scales due to heterogeneity in farm resources and decision-making, available long-term data on planting dates is largely restricted to aggregated regional statistics or, at best, satellite-derived datasets with limited spatiotemporal extent and at resolutions unable to distinguish individual fields (> 250 m). Here, we generated retrospective annual field-scale (30 m) planting date maps for both maize and soybeans spanning 2000-2020 across a 12 state region in the United States Corn Belt based on Landsat satellite data and a large ground sample of over 28,000 maize and soybean fields. Using training data from 2015-2020 for model selection, we found that planting date predictions improved with harmonic regression of Landsat data and additional annual weather covariates. The preferred random forests model approximately doubled performance compared to a null model based on state median planting dates, capturing 47% of field-level variation for maize (mean absolute error, MAE = 7.4 days) and 44% for soybeans (MAE = 7.5 days) against held-out ground truth test data for 2008-2014. We also evaluated the full 2000-2020 dataset with state agricultural statistics, finding strong agreement with median planting dates for maize (R 2 = 0.76, MAE = 4.4 days) and slightly lower agreement for soybeans (R 2 = 0.65, MAE = 5.4 days) when aggregated to the state level. We then used this new dataset to analyze environmental determinants of planting dates at a finer-scale than previously possible, controlling for unobserved variation at the sub-state district level. We found that during 2000-2020, each standard deviation increase in rainfall delayed planting by ~ 2.5 days, and fields with higher soil productivity ratings tended to be planted earlier. We did not find meaningful trends over the last two decades in planting dates for maize or soybeans, in contrast to trends towards earlier planting dates late last century and predicted for this period in climate adaptation studies. We hypothesize increases in early season rainfall may have inhibited these shifts towards earlier planting. Remotely sensed planting dates will be a useful tool for yield gap analyses, crop simulation modeling, and ongoing assessment of climate adaptation.

54 ENVIRONMENTAL SCIENCES↗

Definition and Preliminary Design of the Laser Atmospheric Wind Sounder (LAWS) Phase 1. Volume 1: Executive Summary

The laser atmospheric wind sounder (LAWS) is a facility instrument of the Earth Observing System (EOS) and is the culmination of over 20 years of effort in the field of laser Doppler wind sensing. LAWS will by the first instrument to fly in space with the capability of providing global-scale tropospheric wind profiles at high spatial resolutions. Global-scale wind profiles are necessary for: (1) more accurate diagnostics of large-scale circulation and climate dynamics; (2) improved numerical weather prediction; (3) improved understanding of mesoscale systems; (4) improved understanding of global biogeochemical and hydrologic cycles. The objective of phase 1 of the LAWS study was to evaluate competing concepts and develop a baseline configuration for the LAWS instrument. The first phase of the study consisted of identifying realistic concepts for LAWS and analyzing them in sufficient detail to be able to choose the most promising one for the LAWS application. System configurations were then developed for the chosen concept. The concept and subsequent configuration were to be compatible with two prospective platforms: the Japanese polar orbiting platform (JPOP) and the Space Station Freedom (as an attached payload). After an objective and comprehensive concept selection process, a heterodyne detection Doppler lidar using a CO2 laser transmitter operating at 9.1 microns over a 2.1 micron system with a solid state laser was chosen. The CO2 lidar concept was then analyzed in detail to arrive at a configuration for the instrument and its major subsystems. A configuration for LAWS was arrived at which meets the performance requirements, and this design is presented.

Source record↗

Leveraging National Laboratory Assets to Address Stability Challenges due to Declining Grid Inertia Using Geographically Distributed Electrical–Thermal Co-Emulation

Due to increased penetration of low-inertia resources into the electric grid, challenges are increasing for maintaining wide-area system stability. Grid stability assessment requires a faithful representation of the multiple-physics interaction at the system level, and timescales of interaction varying in orders of magnitude, from microseconds to seconds to several minutes. Along with the simulation-based techniques, hardware-in-the-loop (HIL), controller HIL, and power HIL techniques have been developed to better understand the emergent behavior of the system with emerging technologies. US National Laboratories have played a vital role in research and development to understand the behavior of individual technologies and devices integrated to the electric grid. Each national laboratory forwards a technological and strategic initiative tied core and enabling capabilities. Due to strategic, efficiency, and economic reasons, not all the labs have assets to conduct research on all technologies concomitantly, so it becomes crucial to integrate the labs across geographies to understand the interplay of different technologies together at the system level. This approach avoids duplication of the assets at different lab facilities and helps understand the integrated system behavior of various technologies representative of actual grid conditions by connecting multiple national labs. This article talks about techniques of connecting three national laboratories to enable co-emulation of electrical–mechanical–thermal characteristics of devices and systems. Such an approach can be used to understand the dynamic and transient interaction of multi-physics in a system level, at-scale emulation using real-time simulation tools and techniques.

24 POWER TRANSMISSION AND DISTRIBUTION↗

The Response of Disks to Oscillatory Modes in Galaxies

Recent studies suggest that galaxies can oscillate in normal modes with essentially no damping over a Hubble time. These modes may play an important role in the structure and evolution of disk/halo systems. Motivated by the possibility that normal mode oscillations exist in real galaxies, we are investigating the response of galactic disks to halo oscillations. The goal of these investigations is to ascertain whether or not observational signatures exist for such oscillations. Our approach is to perform numerical experiments on the response of a self-gravitating disk to a time-varying halo potential. We assume that a significant fraction of the mass in a galaxy is in a dark halo. The halo oscillates and the luminous disk material responds to these oscillations. Preliminary results are reported for disks embedded in a radially oscillating gravitational potential. The equilibrium initial disk is represented by an exponential density profile. Considerable care was taken to build an initial disk model that was "stable" over long time scales. A control experiment was run with the disk in a static halo potential. The disk responds to the time-varying potential by developing a ring structure, which forms and disappears during each halo oscillation cycle. The density of stars becomes depressed in an annular region at the radius where the disk epicycle frequency is equal to the halo oscillation period. This pattern of response persists over time periods approaching a Hubble time. In the oscillating potential, a bar develops in the inner disk. This bar is absent when the halo remains static. Specific targets of this study include the implications for large-scale disk structure, the gas dynamical response of the interstellar medium in such systems, and the inflow of material into the central regions of the galaxy.

Smith, Bruce F.↗

Near‐Surface Hydrology and Soil Properties Drive Heterogeneity in Permafrost Distribution, Vegetation Dynamics, and Carbon Cycling in a Sub‐Arctic Watershed

Abstract Discontinuous permafrost environments exhibit strong spatial heterogeneity at scales too small to be driven by weather forcing or captured by Earth System Models. Here we analyze effects of observed spatial heterogeneity in soil and vegetation properties, hydrology, and thermal dynamics on ecosystem carbon dynamics in a watershed on the Seward Peninsula in Alaska. We apply a Morris global sensitivity analysis to a process‐rich, successfully tested terrestrial ecosystem model (TEM), ecosys , varying soil properties, boundary conditions, and weather forcing. We show that landscape heterogeneity strongly impacts soil temperatures and vegetation composition. Snow depth, O‐horizon thickness, and near‐surface water content, which vary at scales of O(m), control the soil thermal regime more than an air temperature gradient corresponding to a 140 km north–south distance. High shrub productivity is simulated only in talik (perennially unfrozen) soils with high nitrogen availability. Through these effects on plant and permafrost dynamics, landscape heterogeneity impacts ecosystem productivity. Simulations with near‐surface taliks have higher microbial respiration (by 78.0 gC m −2 yr −1 ) and higher net primary productivity (by 104.9 gC m −2 yr −1 ) compared to runs with near‐surface permafrost, and simulations with high shrub productivity have outlying values of net carbon uptake. We explored the prediction uncertainty associated with ignoring observed landscape heterogeneity, and found that watershed net carbon uptake is 60% larger when heterogeneity is accounted for. Our results highlight the complexity inherent in discontinuous permafrost environments and demonstrate that missing representation of subgrid heterogeneity in TEMs could bias predictions of high‐latitude carbon budget.

54 ENVIRONMENTAL SCIENCES↗

Theoretical study of various nonlinear phenomena in plasma systems and scaling of magneto-inertial-fusion targets

Plasma physics is an exciting field of study with a wide variety of nonlinear processes that come into play. Examples of such processes include the interaction of small-scale turbulence with large-scale plasma structures and the nonlinear saturation of plasma instabilities, for example those of magneto-hydrodynamical nature. During this Truman LDRD project, I studied a collection of nonlinear problems that are of interest to the field of plasma physics. This LDRD report summarizes four main research accomplishments. First, a new statistical model for describing inhomogeneous drift-wave turbulence inter- acting with zonal flows was developed. This new model includes the effects of nonlinear wave-wave collisions, which are expected to change the spectrum of the underlying DW turbulence and therefore the generation of zonal flows. Second, a new mathematical formalism was proposed to systematically apply the non- linear WKB approximation to general field theories, including those often used in fluid dynamics. This formalism represents an interesting tool for studying physical systems that show an explicit scale separation. Third, a weakly nonlinear model was developed to describe the magneto-Rayleigh-Taylor instability. This instability is of paramount importance to understand as it can reduce the performance of magnetic-inertial-fusion (MIF) platforms. The developed models captures the effects of harmonic generation and saturation of the linear growth of the instability. Finally, a framework was proposed for scaling magneto-inertial fusion (MIF) targets to larger pulsed-power drivers. From this framework, a set of scaling rules were derived that conserve the physical regimes of MIF systems when scaling up in peak current. By doing so, deleterious nonlinear processes that affect MIF performance may be kept at bay.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

High-Temperature Latent Heat Storage System using Transportable Heat Pipes for Versatile Integration with Emerging Microreactors

With the growing interest in the development of micro nuclear reactors and their application to microgrid, high-temperature thermal energy storage (TES) has also been receiving great attention as a technology to reinforce the energy utilization and profitability of this class of reactors. Given the importance and research needs of the TES technology, a research project is underway at Idaho National Laboratory (INL) to develop high-temperature TES that can be easily interfaced with emerging micro nuclear reactors. Currently under development is the Heat pipe-Integrated Thermal Battery (HITB), a novel latent heat storage design that enables flexible and robust integration with any design of currently considered micro nuclear reactors. The development of detailed design based on the proposed TES concept, HITB, requires not only development and validation of modeling and simulation capabilities, but also research that spans thermal performance analysis, component- and system-scale design optimization, and experimental demonstrations including high-temperature feasibility testing. The current research efforts (and plans) are divided into the following four areas: (i) Thermal and structural modeling and analysis at both system- and component-scales for evaluating performance and conducting design optimization, (ii) Small-scale experimental demonstrations for the key components of the proposed HITB design, (iii) Modelica-based dynamic model development for developing a control strategy under dynamic operation within integrated energy systems configuration, (iv) Integrated experimental testing and demonstration. This paper introduces the overall research efforts that have been and are being conducted to develop and demonstrate the novel design of the high-temperature latent heat storage device, HITB. The key design features, ongoing research efforts including the development of modeling and simulation capabilities, small-scale demonstrations of the HITB’s key functionalities prior to scaled-up experimental demonstration, are discussed. Then, this paper concludes with a remark on the future research plans for this project.

25 ENERGY STORAGE↗

Statics and dynamics of skyrmions interacting with disorder and nanostructures

Magnetic skyrmions are topologically stable nanoscale particlelike objects that were discovered in 2009. Since that time, intense research interest in the field has led to the identification of numerous compounds that support skyrmions over a range of conditions spanning from cryogenic to room temperatures. Skyrmions can be set into motion under various types of driving, and the combination of their size, stability, and dynamics makes them ideal candidates for numerous applications. At the same time, skyrmions represent a new class of system in which the energy scales of the skyrmion-skyrmion interactions, sample disorder, temperature, and drive can compete. A growing body of work indicates that the static and dynamic states of skyrmions can be influenced strongly by pinning or disorder in the sample; thus, an understanding of such effects is essential for the eventual use of skyrmions in applications. The current state of knowledge regarding individual skyrmions and skyrmion assemblies interacting with quenched disorder or pinning is reviewed. Additionally, the microscopic mechanisms for skyrmion pinning, including the repulsive and attractive interactions that can arise from impurities, grain boundaries, or nanostructures, are outlined. This is followed by descriptions of depinning phenomena, sliding states over disorder, the effect of pinning on the skyrmion Hall angle, the competition between thermal and pinning effects, the control of skyrmion motion using ordered potential landscapes such as one- or two-dimensional periodic asymmetric substrates, the creation of skyrmion diodes, and skyrmion ratchet effects. Highlighted are the distinctions arising from internal modes and the strong gyrotropic or Magnus forces that cause the dynamical states of skyrmions to differ from those of other systems with pinning, such as vortices in type-II superconductors, charge density waves, or colloidal particles. Throughout this review future directions and open questions related to the pinning and dynamics in skyrmion systems are also discussed.

36 MATERIALS SCIENCE↗

ezAlign: A Tool for Converting Coarse-Grained Molecular Dynamics Structures to Atomistic Resolution for Multiscale Modeling

Soft condensed matter is challenging to study due to the vast time and length scales that are necessary to accurately represent complex systems and capture their underlying physics. Multiscale simulations are necessary to study processes that have disparate time and/or length scales, which abound throughout biology and other complex systems. Herein we present ezAlign, an open-source software for converting coarse-grained molecular dynamics structures to atomistic representation, allowing multiscale modeling of biomolecular systems. The ezAlign v1.1 software package is publicly available for download at github.com/LLNL/ezAlign. Its underlying methodology is based on a simple alignment of an atomistic template molecule, followed by position-restraint energy minimization, which forces the atomistic molecule to adopt a conformation consistent with the coarse-grained molecule. The molecules are then combined, solvated, minimized, and equilibrated with position restraints. Validation of the process was conducted on a pure POPC membrane and compared with other popular methods to construct atomistic membranes. Additional examples, including surfactant self-assembly, membrane proteins, and more complex bacterial and human plasma membrane models, are also presented. By providing these examples, parameter files, code, and an easy-to-follow recipe to add new molecules, this work will aid future multiscale modeling efforts.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The Strong Impact of Weak Horizontal Convergence on Continental Shallow Convection

Idealized large-eddy simulation (LES) is a basic tool for studying three-dimensional turbulence in the planetary boundary layer. LES is capable of providing benchmark solutions for parameterization development efforts. However, real small-scale atmospheric flows develop in heterogeneous and transient environments with locally varying vertical motions inherent to open multiscale interactive dynamical systems. These variations are often too subtle to detect them by state-of-the-art remote and in situ measurements, and are typically excluded from idealized simulations. The present study addresses the impact of weak [i.e., O(10-6) s-1] short-lived low-level large-scale convergence/divergence perturbations on continental shallow convection. The results show a strong response of shallow nonprecipitating convection to the applied weak large-scale dynamical forcing. Evolutions of CAPE, mean liquid water path, and cloud-top heights are significantly affected by the imposed convergence/divergence. In contrast, evolving cloud-base properties, such as the area coverage and mass flux, are only weakly affected. To contrast those impacts with microphysical sensitivity, the baseline simulations are perturbed assuming different observationally based cloud droplet number concentrations and thus different rainfall. For the tested range of microphysical perturbations, the imposed convergence/divergence provides significantly larger impact than changes in the cloud microphysics. Simulation results presented here provide a stringent test for convection parameterizations, especially important for large-scale models progressing toward resolving some nonhydrostatic effects.

Meteorology & Atmospheric Sciences↗