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DOE OSTI2024

Machine Learning and Data Science to Advance Laboratory Earthquake Prediction and Illuminate the Mechanics of Precursors to Failure

Earthquakes represent one of our greatest natural hazards and in recent years human induced seismicity is adding to the threat. Even a modest improvement in the ability to forecast devastating large earthquakes or smaller shallow events associated with fluid injection could save thousands of lives and billions of dollars. Current efforts to forecast earthquakes are limited by knowledge of earthquake physics and hampered by a lack of reliable lab or field observations. However, recent work has provided a critical opportunity for advancement. We have found: 1) clear and consistent precursors prior to earthquake-like failure in the laboratory and 2) that lab earthquakes can be predicted using machine learning (ML). These works show that stick-slip failure events –the lab equivalent of earthquakes– are preceded by a cascade of micro-failure events that radiate elastic energy in a manner that foretells catastrophic failure. Remarkably, ML predicts the fault zone stress state, the failure time and in some cases the magnitude of lab earthquakes. In addition, the observations include clear precursors to failure in the form of changes in fault zone properties prior to lab earthquakes. Precursors have been observed in previous laboratory studies but their origin is poorly understood and their possible connection to ML based earthquake prediction is unknown. The work conducted under our project has dramatically expanded these efforts. We have developed an integrated data science approach to illuminate the physics of earthquake precursors and lab earthquake prediction. Our work has accelerated the development of ML, artificial intelligence (AI), and related data science approaches by providing massive data sets that are tightly connected to critical scientific problems and by bringing together leading subject matter experts and data scientists. Earthquake physics involves phenomena that are far from equilibrium. Our work has leveraged data science methods to illuminate these phenomena and investigate how they relate to earthquake prediction. In addition to a large database with many types of labeled events that is available to everyone, our work has advanced the fundamental understanding of seismic forecasting, earthquake physics, and fault rheology

58 GEOSCIENCES↗

NASA NTRS1991

The 3-D description of vertical current sheets with application to solar flares

Following a brief review of the processes which have been suggested for explaining the occurrence of solar flares we suggest a new scenario which builds on the achievements of the previous suggestion that the current sheets, which develop naturally in 3-D cases with gravity from impacting independent magnetic structures (i.e., approaching current systems), do not consist of horizontal currents but are instead predominantly vertical current systems. This suggestion is based on the fact that as the subphotospheric sources of the magnetic field displace the upper photosphere and lower chromosphere regions, where plasma beta is near unity, will experience predominantly horizontal mass motions which will lead to a distorted 3-D configurations of the magnetic field having stored free energy. In our scenario, a vertically flowing current sheet separates the plasma regions associated with either of the subphotospheric sources. This reflects the balanced tension of the two stressed fields which twist around each other. This leads naturally to a metastable or unstable situation as the twisted field emerges into a low beta region where vertical motions are not inhibited by gravity. In our flare scenario the impulsive energy release occurs, initially, not by reconnection but mainly by the rapid change of the magnetic field which has become unstable. During the impulsive phase the field lines contort in such way as to realign the electric current sheet into a minimum energy horizontal flow. This contortion produces very large electric fields which will accelerate particles. As the current evolves to a horizontal configuration the magnetic field expands vertically, which can be accompanied by eruptions of material. The instability of a horizontal current is well known and causes the magnetic field to undergo a rapid outward expansion. In our scenario, fast reconnection is not necessary to trigger the flare, however, slow reconnection would occur continuously in the current layer at the locations of potential flaring. During the initial rearrangement of the field strong plasma turbulence develops. Following the impulsive phase, the final current sheet will experience faster reconnection which we believe responsible for the gradual phase of the flare. The reconnection will dissipate part of the current and will produce sustained and extended heating in the flare region and in the postflare loops.

Fontenla, Juan M.↗

NASA NTRS1997

Nonlinear Dynamic Analysis of Disordered Bladed-Disk Assemblies

In a effort to address current needs for efficient, air propulsion systems, we have developed some new analytical predictive tools for understanding and alleviating aircraft engine instabilities which have led to accelerated high cycle fatigue and catastrophic failures of these machines during flight. A frequent cause of failure in Jets engines is excessive resonant vibrations and stall flutter instabilities. The likelihood of these phenomena is reduced when designers employ the analytical models we have developed. These prediction models will ultimately increase the nation's competitiveness in producing high performance Jets engines with enhanced operability, energy economy, and safety. The objectives of our current threads of research in the final year are directed along two lines. First, we want to improve the current state of blade stress and aeromechanical reduced-ordered modeling of high bypass engine fans, Specifically, a new reduced-order iterative redesign tool for passively controlling the mechanical authority of shroudless, wide chord, laminated composite transonic bypass engine fans has been developed. Second, we aim to advance current understanding of aeromechanical feedback control of dynamic flow instabilities in axial flow compressors. A systematic theoretical evaluation of several approaches to aeromechanical feedback control of rotating stall in axial compressors has been conducted. Attached are abstracts of two .papers under preparation for the 1998 ASME Turbo Expo in Stockholm, Sweden sponsored under Grant No. NAG3-1571. Our goals during the final year under Grant No. NAG3-1571 is to enhance NASA's capabilities of forced response of turbomachines (such as NASA FREPS). We with continue our development of the reduced-ordered, three-dimensional component synthesis models for aeromechanical evaluation of integrated bladeddisk assemblies (i.e., the disk, non-identical bladeing etc.). We will complete our development of component systems design optimization strategies for specified vibratory stresses and increased fatigue life prediction of assembly components, and for specified frequency margins on the Campbell diagrams of turbomachines. Finally, we will integrate the developed codes with NASA's turbomachinery aeromechanics prediction capability (such as NASA FREPS).

McGee, Oliver G., III↗

DOE OSTI2023

The ARENA Test Bed – A Versatile Resource for I&C Development and Validation

The Accelerated and Real-time Experimental Nodal Assessment (ARENA) Test Bed at the Pacific Northwest National Laboratory (PNNL) is a versatile resource for development and validation of instrumentation and control (I&C) technologies. This capability was created to facilitate in-situ testing of nuclear electrical cables in various simulated operational environments. Using cable trays, a control box, and selected test components, low voltage cables can be staged to experience local adverse environments such as elevated temperature and water immersion. Cable condition can be continuously monitored over time to track the effect of local stresses using nondestructive assessment tools. A heads-up display (ARENA TV) plots key data in real-time for users. The ARENA Test Bed has recently been used to evaluate the potential for spread spectrum time domain reflectometry (SSTDR) to monitor thermal aging of a portion of live cable powering a three-phase motor. The arrangement provided the opportunity to directly compare the performance of the novel online SSTDR method with offline results from the more standard frequency domain reflectometry (FDR) method. The ability of SSTDR and FDR to identify the presence of water in immersed shielded and unshielded cables and to detect ground faults was also assessed. A digital twin is being developed to track and predict FDR signals from a thermally aging conceptual cable region to compare with measured signals from the ARENA physical counterpart. The test bed concept addresses an important need in nuclear I&C monitoring tool development. New tools and techniques can be developed in the test bed and validated versus known methods and physical measurements. Digital twins and machine learning engines can be populated with measured data in a controlled environment that would not be readily available in the actual nuclear power plant. Proposed monitoring strategies can be confirmed for effectiveness through objective evaluation. It is anticipated that the PNNL ARENA Test Bed will be a valuable resource in advancing nuclear plant instrumentation.

nuclear electrical cables, ARENA Test Bed, conditi↗

DOE OSTI2026

Ultrasonic-Assisted Extrusion Processing for Enhancing Physical Properties of High-Density Polyethylene by Flow-Induced Crystallization

The evolution of crystallinity resulting from stress imposed on a melt, known as flow-induced crystallinity, can strongly influence the mechanical and physical properties of semicrystalline polymers. This study investigates shear-induced crystallization by applying an ultrasonic field to the melt flow as it passes through dies with various geometries. A custom-built sonication die is employed for controlling the dynamic temperature and shear environment, resulting in molecular alignment and potential for flow-induced crystallization. Application of both conventional and ultrasonic shear rates at the equilibrium melt temperature of high-density polyethylene (HDPE) was investigated to accelerate crystallinity and manipulate the crystal morphology across the film in pursuit of improved mechanical and gas barrier properties without the need for additives or other polymer layers. The relationships among ultrasonic-assisted extrusion processing, polymer structure, and performance were analyzed using wide- and small-angle X-ray scattering (WAXS and SAXS), tensile testing, and oxygen transmission rate (OTR) analysis. Multiple linear regression models were implemented to predict the correlation among HDPE structure, process, and properties. Structural analysis revealed that both conventional and ultrasonic shear rates had the most significant influence on lamellar spacing and redistribution of rigid and soft amorphous fractions within the crystalline domains, ultimately dictating the mechanical and physical properties of the films. The goal is to explore the potential of the ultrasonic-assisted high crystallinity monolayer that can replace some of the functionality of complex, heterogeneous multilayer packaging with a single-material film having enhanced oxygen barrier properties.

crystallinity↗

DOE OSTI2022

Study of the Printability, Microstructures, and Mechanical Performances of Laser Powder Bed Fusion Built Haynes 230

The nickel-based superalloy, Haynes 230 (H230), is widely used in high-temperature applications, e.g., heat exchangers, because of its excellent high-temperature mechanical properties and corrosion resistance. As of today, H230 is not yet in common use for 3D printing, i.e., metal additive manufacturing (AM), primarily because of its hot cracking tendency under fast solidification. The ability to additively fabricate components in H230 attracts many applications that require the additional advantages leveraged by adopting AM, e.g., higher design complexity and faster prototyping. In this study, we fabricated nearly fully dense H230 in a laser powder bed fusion (L-PBF) process through parameter optimization. The efforts revealed the optimal process space which could guide future fabrication of H230 in various metal powder bed fusion processes. The metallurgical analysis identified the cracking problem, which was resolved by increasing the pre-heat temperature from 80 °C to 200 °C. A finite element simulation suggested that the pre-heat temperature has limited impacts on the maximum stress experienced by each location during solidification. Additionally, the crack morphology and the microstructural features imply that solidification and liquation cracking are the more probable mechanisms. Both the room temperature tensile test and the creep tests under two conditions, (a) 760 °C and 100 MPa and (b) 816 °C and 121 MPa, confirmed that the AM H230 has properties comparable to its wrought counterpart. The fractography showed that the heat treatment (anneal at 1200 °C for 2 h, followed by water quench) balances the strength and the ductility, while the printing defects did not appreciably accelerate part failure.

14 SOLAR ENERGY↗

NASA NTRS1975

Comparison of techniques for measuring +Gz tolerance in man

Two objective methods and one subjective method for measuring +Gz tolerance (inertial vector in a head-to-foot direction) were compared on the human centrifuge. Direct eye-level blood pressure (Pa), blood flow velocity in the superficial temporal artery (Qta), and subjective visual symptoms were used to determine tolerance to rapid-onset acceleration (1 G/s) on the USAFSAM human centrifuge. Seven 'relaxed' subjects with extensive centrifuge experience were exposed to gradually increasing +Gz plateaus until the subject reported 100% loss of peripheral centrifuge gondola lights (PLL) and 50% loss of central light (CLD); viz., blackout. Zero forward Qta occurred 6 s (range 4-9 s) before subjective blackout and when mean eye-level blood pressure had reached 20 + or - 1 mm Hg (SE). The results of this study indicate that flow changes in the superficial temporal artery reflect flow changes in the retinal circulation during +Gz stress.

Krutz, R. W., Jr.↗

NASA NTRSDate not supplied

Wall-modeled LES of the Three-dimensional Speed Bump Experiment

We evaluate the performance of wall-modeled large eddy simulation (WMLES) in predicting smooth-body turbulent flow separation for a three-dimensional Gaussian-shaped speed bump geometry. The Reynolds number based on the bump length is 2 million, and an unstructured compressible finite-volume solver is used with an equilibrium wall model and dynamic subgrid scale model. Spanwise periodic simulations of the centerline two-dimensional bump were used to assess grid resolution requirements, and resolving the thin internal layer in the accelerating region was found to be necessary to correctly capture the downstream separated flow region. Based on these insights, an optimized grid that was smaller by a factor of two provided comparable accuracy to a finer grid that has been used by us and other researchers in past studies. Using insights gained from the spanwise periodic simulation, an unstructured polyhderal grid with about 250 million cells was used for the three-dimensional (3D) configuration with inviscid tunnel side and top walls. Detailed comparisons of wall skin-friction coefficient, wall pressure, velocity and turbulent stresses with available experimental data indicated excellent agreement. While the low-Reynolds Number Spalart-Allmaras RANS model with rotation/curvature correction gave qualitatively good agreement with experiments, WMLES showed significantly more accurate quantitative predictions of the flowfield. The 3D WMLES showed good agreement with experiments in the separated region, and the centerplane results indicated a different separation topology compared to the spanwise periodic simulation.

Computational Fluid Dynamics↗

DOE OSTI2015

Controlling Subsurface Fractures and Fluid Flow: A Basic Research Agenda

From beneath the surface of the earth, we currently obtain about 80-percent of the energy our nation consumes each year. In the future we have the potential to generate billions of watts of electrical power from clean, green, geothermal energy sources. Our planet’s subsurface can also serve as a reservoir for storing energy produced from intermittent sources such as wind and solar, and it could provide safe, long-term storage of excess carbon dioxide, energy waste products and other hazardous materials. However, it is impossible to underestimate the complexities of the subsurface world. These complexities challenge our ability to acquire the scientific knowledge needed for the efficient and safe exploitation of its resources. To more effectively harness subsurface resources while mitigating the impacts of developing and using these resources, the U.S. Department of Energy established SubTER – the Subsurface Technology and Engineering RD&D Crosscut team. This DOE multi-office team engaged scientists and engineers from the national laboratories to assess and make recommendations for improving energy-related subsurface engineering. The SubTER team produced a plan with the overall objective of “adaptive control of subsurface fractures and fluid flow.”This plan revolved around four core technological pillars—Intelligent Wellbore Systems that sustain the integrity of the wellbore environment; Subsurface Stress and Induced Seismicity programs that guide and optimize sustainable energy strategies while reducing the risks associated with subsurface injections; Permeability Manipulation studies that improve methods of enhancing, impeding and eliminating fluid flow; and New Subsurface Signals that transform our ability to see into and characterize subsurface systems. The SubTER team developed an extensive R&D plan for advancing technologies within these four core pillars and also identified several areas where new technologies would require additional basic research. In response, the Office of Science, through its Office of Basic Energy Science (BES), convened a roundtable consisting of 15 national lab, university and industry geoscience experts to brainstorm basic research areas that underpin the SubTER goals but are currently underrepresented in the BES research portfolio. Held in Germantown, Maryland on May 22, 2015, the round-table participants developed a basic research agenda that is detailed in this report. Highlights include the following: -A grand challenge calling for advanced imaging of stress and geological processes to help understand how stresses and chemical substances are distributed in the subsurface—knowledge that is critical to all aspects of subsurface engineering; -A priority research direction aimed at achieving control of fluid flow through fractured media; -A priority research direction aimed at better understanding how mechanical and geochemical perturbations to subsurface rock systems are coupled through fluid and mineral interactions; -A priority research direction aimed at studying the structure, permeability, reactivity and other properties of nanoporous rocks, like shale, which have become critical energy materials and exhibit important hallmarks of mesoscale materials; -A cross-cutting theme that would accelerate development of advanced computational methods to describe heterogeneous time-dependent geologic systems that could, among other potential benefits, provide new and vastly improved models of hydraulic fracturing and its environmental impacts; -A cross-cutting theme that would lead to the creation of “geo-architected materials” with controlled repeatable heterogeneity and structure that can be tested under a variety of thermal, hydraulic, chemical and mechanical conditions relevant to subsurface systems; -A cross-cutting theme calling for new laboratory studies on both natural and geo-architected subsurface materials that deploy advanced high-resolution 3D imaging and chemical analysis methods to determine the ;rates and mechanisms of fluid-rock processes, and to test predictive models of such phenomena. Many of the key energy challenges of the future demand a greater understanding of the subsurface world in all of its complexity. This greater under- standing will improve the ability to control and manipulate the subsurface world in ways that will benefit both the economy and the environment. This report provides specific basic research pathways to address some of the most fundamental issues of energy-related subsurface engineering.

15 GEOTHERMAL ENERGY↗

DOE OSTI2022

Is Genetic Engineering a Route to Enhance Microalgae-Mediated Bioremediation of Heavy Metal-Containing Effluents?

Contamination of the biosphere by heavy metals has been rising, due to accelerated anthropogenic activities, and is nowadays, a matter of serious global concern. Removal of such inorganic pollutants from aquatic environments via biological processes has earned great popularity, for its cost-effectiveness and high efficiency, compared to conventional physicochemical methods. Among candidate organisms, microalgae offer several competitive advantages; phycoremediation has even been claimed as the next generation of wastewater treatment technologies. Furthermore, integration of microalgae-mediated wastewater treatment and bioenergy production adds favorably to the economic feasibility of the former process—with energy security coming along with environmental sustainability. However, poor biomass productivity under abiotic stress conditions has hindered the large-scale deployment of microalgae. Recent advances encompassing molecular tools for genome editing, together with the advent of multiomics technologies and computational approaches, have permitted the design of tailor-made microalgal cell factories, which encompass multiple beneficial traits, while circumventing those associated with the bioaccumulation of unfavorable chemicals. Previous studies unfolded several routes through which genetic engineering-mediated improvements appear feasible (encompassing sequestration/uptake capacity and specificity for heavy metals); they can be categorized as metal transportation, chelation, or biotransformation, with regulation of metal- and oxidative stress response, as well as cell surface engineering playing a crucial role therein. This review covers the state-of-the-art metal stress mitigation mechanisms prevalent in microalgae, and discusses putative and tested metabolic engineering approaches, aimed at further improvement of those biological processes. Finally, current research gaps and future prospects arising from use of transgenic microalgae for heavy metal phycoremediation are reviewed.

Ranjbar, Saeed (ORCID:0000000256518605)↗

NASA NTRS1993

Lifetime prediction of materials exposed to the natural space environment

The goal of this study is to model the lifetime of different types of seal materials based on results obtained from accelerated experiments. A semi-mechanistic approach was taken. Thermal aging data were taken from the literature whereas experiments were conducted at Auburn under this contract for selected environments. The seal materials of interest are Silicone 383, Silicone 650, Viton 835, and Viton 747. The relevant conditions include thermal, oxygen, inert gas, vacuum, and gamma radiation. Compression set data available from NASA were used to examine the thermal effect. Experiments were conducted at Auburn University and at NASA to isolate the role of thermal, oxygen, inert gas, vacuum, gamma irradiation, and proton irradiation. A simple discrete stress relaxation method was developed to determine the relaxation response of the elastomers. Dynamic mechanical thermal analysis was also used to characterize the mechanical response of the specimens. These provide a more meaningful correlation between mechanisms and degradation.

Zee, Ralph↗

DOE OSTI2018

Propagation, proppant transport and the evolution of transport properties of hydraulic fractures

Hydraulic fracturing is a widely used method for well stimulation to enhance hydrocarbon recovery. Permeability, or fluid conductivity, of the hydraulic fracture is a key parameter to determine the fluid production rate, and is principally conditioned by fracture geometry and the distribution of the encased proppant. A numerical model is developed to describe proppant transport within a propagating blade-shaped fracture towards defining the fracture conductivity and reservoir production after fracture closure. Fracture propagation is formulated based on the PKN-formalism coupled with advective transport of an equivalent slurry representing a proppant-laden fluid. Empirical constitutive relations are incorporated to define rheology of the slurry, proppant transport with bulk slurry flow, proppant gravitational settling, and finally the transition from Poiseuille (fracture) flow to Darcy (proppant pack) flow. At the maximum extent of the fluid-driven fracture, as driving pressure is released, a fracture closure model is employed to follow the evolution of fracture conductivity with the decreasing fluid pressure. This model is capable of accommodating the mechanical response of the proppant pack, fracture closure of potentially contacting rough surfaces, proppant embedment into fracture walls, and most importantly flexural displacement of the unsupported spans of the fracture. Results show that reduced fluid viscosity increases the length of the resulting fracture, while rapid leak-off decreases it, with both characteristics minimizing fracture width over converse conditions. Proppant density and size do not significantly influence fracture propagation. Proppant settling ensues throughout fracture advance, and is accelerated by a lower viscosity fluid or greater proppant density or size, resulting in accumulation of a proppant bed at the fracture base. ‘Screen-out’ of proppant at the fracture tip can occur where the fracture aperture is only several times the diameter of the individual proppant particles. After fracture closure, proppant packs comprising larger particles exhibit higher conductivity. More importantly, high-conductivity flow channels are necessarily formed around proppant banks due to the flexural displacement of the fracture walls, which offer preferential flow pathways and significantly influence the distribution of fluid transport. Higher compacting stresses are observed around the edge of proppant banks, resulting in greater depths of proppant embedment into the fracture walls and/or an increased potential for proppant crushing.

Mechanics↗

NASA NTRS1990

Bridgman crystal growth

The objective of this theoretical research effort was to improve the understanding of the growth of Pb(x)Sn(1-x)Te and especially how crystal quality could be improved utilizing the microgravity environment of space. All theoretical growths are done using the vertical Bridgman method. It is believed that improved single crystal yields can be achieved by systematically identifying and studying system parameters both theoretically and experimentally. A computational model was developed to study and eventually optimize the growth process. The model is primarily concerned with the prediction of the thermal field, although mass transfer in the melt and the state of stress in the crystal were of considerable interest. The evolution is presented of the computer simulation and some of the important results obtained. Diffusion controlled growth was first studied since it represented a relatively simple, but nontheless realistic situation. In fact, results from this analysis prompted a study of the triple junction region where the melt, crystal, and ampoule wall meet. Since microgravity applications were sought because of the low level of fluid movement, the effect of gravitational field strength on the thermal and concentration field was also of interest. A study of the strength of coriolis acceleration on the growth process during space flight was deemed necessary since it would surely produce asymmetries in the flow field if strong enough. Finally, thermosolutal convection in a steady microgravity field for thermally stable conditions and both stable and unstable solutal conditions was simulated.

Carlson, Frederick↗

NASA NTRS2012

The Annual Glaciohydrology Cycle in the Ablation Zone of the Greenland Ice Sheet: Part 2. Observed and Modeled Ice Flow

Ice velocities observed in 2005/06 at three GPS stations along the Sermeq Avannarleq flowline, West Greenland, are used to characterize an observed annual velocity cycle. We attempt to reproduce this annual ice velocity cycle using a 1-D ice-flow model with longitudinal stresses coupled to a 1-D hydrology model that governs an empirical basal sliding rule. Seasonal basal sliding velocity is parameterized as a perturbation of prescribed winter sliding velocity that is proportional to the rate of change of glacier water storage. The coupled model reproduces the broad features of the annual basal sliding cycle observed along this flowline, namely a summer speed-up event followed by a fall slowdown event. We also evaluate the hypothesis that the observed annual velocity cycle is due to the annual calving cycle at the terminus. We demonstrate that the ice acceleration due to a catastrophic calving event takes an order of magnitude longer to reach CU/ETH ('Swiss') Camp (46km upstream of the terminus) than is observed. The seasonal acceleration observed at Swiss Camp is therefore unlikely to be the result of velocity perturbations propagated upstream via longitudinal coupling. Instead we interpret this velocity cycle to reflect the local history of glacier water balance.

ice flow↗

DOE OSTI2015

Forces and stress in second order Møller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach

The forces acting on the atoms as well as the stress tensor are crucial ingredients for calculating the structural and dynamical properties of systems in the condensed phase. Here, these derivatives of the total energy are evaluated for the second-order Møller-Plesset perturbation energy (MP2) in the framework of the resolution of identity Gaussian and plane waves method, in a way that is fully consistent with how the total energy is computed. This consistency is non-trivial, given the different ways employed to compute Coulomb, exchange, and canonical four center integrals, and allows, for example, for energy conserving dynamics in various ensembles. Based on this formalism, a massively parallel algorithm has been developed for finite and extended system. The designed parallel algorithm displays, with respect to the system size, cubic, quartic, and quintic requirements, respectively, for the memory, communication, and computation. All these requirements are reduced with an increasing number of processes, and the measured performance shows excellent parallel scalability and efficiency up to thousands of nodes. Additionally, the computationally more demanding quintic scaling steps can be accelerated by employing graphics processing units (GPU’s) showing, for large systems, a gain of almost a factor two compared to the standard central processing unit-only case. In this way, the evaluation of the derivatives of the RI-MP2 energy can be performed within a few minutes for systems containing hundreds of atoms and thousands of basis functions. With good time to solution, the implementation thus opens the possibility to perform molecular dynamics (MD) simulations in various ensembles (microcanonical ensemble and isobaric-isothermal ensemble) at the MP2 level of theory. Geometry optimization, full cell relaxation, and energy conserving MD simulations have been performed for a variety of molecular crystals including NH{sub 3}, CO{sub 2}, formic acid, and benzene.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Setaria viridis as a Model System to Advance Millet Genetics and Genomics

Millet is a common name for a group of polyphyletic, small-seeded cereal crops that include pearl, finger and foxtail millet. Millet species are an important source of calories for many societies, often in developing countries. Compared to major cereal crops such as rice and maize, millets are generally better adapted to dry and hot environments. Yet despite their food security value, the genetic architecture of agronomically important traits in millets, including both morphological traits and climate resilience remains poorly studied. These complex traits have been challenging to dissect in large part because of the lack of sufficient genetic tools and resources. In this article, we review the phylogenetic relationship among various millet species and discuss the value of a genetic model system for millet research. We propose that a broader adoption of green foxtail (Setaria viridis) as a model system for millets could greatly accelerate the pace of gene discovery in the millets, and summarize available and emerging resources in S. viridis and its domesticated relative S. italica. These resources have value in forward genetics, reverse genetics and high throughput phenotyping. We describe methods and strategies to best utilize these resources to facilitate the genetic dissection of complex traits. We envision that coupling cutting-edge technologies and the use of S. viridis for gene discovery will accelerate genetic research in millets in general. This will enable strategies and provide opportunities to increase productivity, especially in the semi-arid tropics of Asia and Africa where millets are staple food crops.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1956

Initial results of a flight investigation of the wing and tail loads on an airplane equipped with a vane-controlled gust-alleviation system

Results are given of an analysis of wing and horizontal-tail spar strains measured on a twin-engine light transport airplane which was modified for the installation of a control system to alleviate airplane motions in turbulent air and thus improve passenger comfort. From a sample of the measurements obtained in flight through clear-air turbulence, normal acceleration at the airplane center of gravity was reduced 43 percent, wing main-spar bending strains were reduced, and wing-spar shear strains were increased. Horizontal-tail shear and bending strains were increased. Measurements of aerodynamic loads obtained in a pull-up with the gust-alleviation system in operation are also presented.

LOADS AND STRESSES, STRUCTURAL - DYNAMIC↗

DOE OSTI2021

Enabling AI-Accelerated Multiscale Modeling of Thrombogenesis at Millisecond and Molecular Resolutions on Supercomputers

We report the first congruent integration of HPC, AI, and multiscale modeling (MSM) for solving a mainstream biomechanical problem of thrombogenesis involving 6 million particles at record molecular-scale resolutions in space and at simulation rates of milliseconds per day. The two supercomputers, the IBM Summit-like AiMOS and our University’s SeaWulf, are used for scalability analysis of, and production runs with, the LAMMPS with our customization and AI augmentation and they attained optimal simulation speeds of 3,077 µs/day and 266 µs/day respectively. The long-time and large scales simulations enable the first study of the integrated platelet flowing, flipping, aggregating dynamics in one dynamically-coupled production run. The platelets’ angular and translational speeds, membrane particles’ speeds, and the membrane stress distributions are presented for the analysis of platelets’ aggregations.

Zhu, Yicong↗