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DOE OSTI2023

Designing shape-memory-like microstructures in intercalation materials

During the reversible insertion of ions, lattices in intercalation materials undergo structural transformations. These lattice transformations generate misfit strains and volume changes that, in turn, contribute to the structural decay of intercalation materials and limit their reversible cycling. In this paper, we draw on insights from shape-memory alloys, another class of phase transformation materials, that also undergo large lattice transformations but do so with negligible macroscopic volume changes and internal stresses. We develop a theoretical framework to predict structural transformations in intercalation compounds and identify crystallographic design rules necessary for forming shape-memory-like microstructures in intercalation materials. We use our approach to systematically screen open-source structural databases comprising $n$ > 5000 pairs of intercalation compounds. We identify candidate compounds, such as Li x Mn 2 O 4 (Spinel), Li x Ti 2 (PO 4 ) 3 (NASICON), that approximately satisfy the crystallographic design rules and can be precisely doped to form shape-memory-like microstructures. Throughout, we compare our analytical results with experimental measurements of intercalation compounds. We find a direct correlation between structural transformations, microstructures, and increased capacity retention in these materials. These results, more generally, show that crystallographic designing of intercalation materials could be a novel route to discovering compounds that do not decay with continuous usage.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Development of a River Dynamical Core for E3SM to simulate compound flooding on Exascale-class heterogeneous supercomputers

Flooding events pose significant risk to human life, property, and infrastructure. Physically-consistent quantification of altered flood risks in global models requires hyper-resolution (~1 km) or fine flood simulations using two-dimensional (2D) physics schemes, both of which are unavailable in the current generation Earth System Models. Here, in this work, we have developed the River Dynamical Core (RDycore), which is an open-source, 2D shallow water equation (SWE) library for the U.S. Department of Energy's Energy Exascale Earth System Model (E3SM). RDycore uses PETSc and libCEED libraries that allows it to run efficiently on CPUs and GPUs, as well as select a time-integration algorithm at runtime without requiring any code modifications. RDycore achieves spatial error convergence rates for problems with analytical and manufactured solutions similar to those reported previously in the literature, or consistent with the implemented first-order spatial discretization scheme. RDycore's accuracy in predicting flooding for a well-studied dam break problem is comparable to existing SWE models. For a problem with 471 million grid cells, RDycore achieves a speedup of 6.6x and 7.6x on GPUs compared to CPUs when using 320 compute nodes on DOE's Perlmutter and Frontier supercomputers, respectively. The one-way coupling of the RDycore library within E3SM is demonstrated by performing multiple 5-day flooding simulations during Hurricane Harvey driven by five precipitation datasets. The E3SM--RDycore simulations at 30 m spatial resolution accurately simulate maximum water height during the hurricane when benchmarked against a previously published study and achieve a speedup of 15x (Perlmutter) and 21x (Frontier) on GPUs relative to CPUs. The work presented here is the foundational step in providing hardware and algorithmic portability framework for simulating kilometer-scale river dynamics within E3SM.

Flood Simulation↗

DOE OSTI2025

Certified randomness using a trapped-ion quantum processor

Although quantum computers can perform a wide range of practically important tasks beyond the abilities of classical computers, realizing this potential remains a challenge. An example is to use an untrusted remote device to generate random bits that can be certified to contain a certain amount of entropy. Certified randomness has many applications but is impossible to achieve solely by classical computation. Here we demonstrate the generation of certifiably random bits using the 56-qubit Quantinuum H2-1 trapped-ion quantum computer accessed over the Internet. Our protocol leverages the classical hardness of recent random circuit sampling demonstrations: a client generates quantum ‘challenge’ circuits using a small randomness seed, sends them to an untrusted quantum server to execute and verifies the results of the server. We analyse the security of our protocol against a restricted class of realistic near-term adversaries. Using classical verification with measured combined sustained performance of 1.1 × 10 18 floating-point operations per second across multiple supercomputers, we certify 71,313 bits of entropy under this restricted adversary and additional assumptions. Our results demonstrate a step towards the practical applicability of present-day quantum computers.

computer science↗

DOE OSTI2024

Heat affected zone liquation cracking evaluation on FeMnAl alloys

FeMnAl steels are currently generating a lot of interest with potential applications for structural parts in armored vehicles due to their lower density and outstanding mechanical properties. Despite the extensive mechanical performance and heat treatment exploration of this alloy class, further weldability investigation is required for future large-scale deployment. In the present study, the liquation cracking of four heats of cast FeMnAl alloys was investigated by the spot-Varestraint technique. The study focuses primarily on the effect of the major elements of the FeMnAl system: C, Mn and Al. Optical and electron microscopy were employed to investigate the microstructural features, and CALPHAD was employed to aid the discussion regarding the alloy’s composition differences and their effect on the liquation cracking susceptibility. The study was able to identify that compositions with the higher Mn, C, and lower Al presented the highest liquation cracking susceptibility. Conversely, composition presenting lower Mn, C, and Al showed the most resistant behavior. Furthermore, lower Al content promoted a fully-γ microstructure at low temperatures, which encouraged the appearance of longer cracks as a γ-matrix is more susceptible to HAZ cracking than a fully ferritic (α) or duplex (α + γ) microstructure.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Wind farm turbine type and placement optimization

The layout of turbines in a wind farm is already a challenging nonlinear, nonconvex, nonlinearly constrained continuous global optimization problem. Here we begin to address the next generation of wind farm optimization problems by adding the complexity that there is more than one turbine type to choose from. The optimization becomes a nonlinear constrained mixed integer problem, which is a very difficult class of problems to solve. Furthermore, this document briefly summarizes the algorithm and code we have developed, the code validation steps we have performed, and the initial results for multi-turbine type and placement optimization (TTP_OPT) we have run.

17 WIND ENERGY↗

DOE OSTI2023

Dynamic scaling of order parameter fluctuations in model B

Brookhaven National Laboratory has performed a dedicated set of experiments, called the Beam Energy Scan (BES), with the goal of location a possible critical point in the phase diagram of nuclear matter, This point is analogous to the endpoint of the liquid-gas phase transition in water, where the liquid phase corresponds to a phase of hadrons, and the gas phase to a plasma of quarks and gluons. In order to describe the data generated by these experiments we have studied numerical simulations of the stochastic diffusion equation with a conserved charge. Here, we focus on the dynamics in the vicinity of a critical point in the Ising universality class. The model we consider is expected to describe the critical dynamics near a possible QCD critical point if the coupling of the order parameter to the momentum density of the fluid can be neglected. The simulations are performed on a spatial lattice, and the time evolution is performed using a Metropolis algorithm. We determine the dynamical critical exponent z ≃ 3.972(2), which agrees with predictions of the epsilon expansion. We also study non-equilibrium sweeps of the reduced temperature and observe approximate Kibble-Zurek scaling.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2014

Radionuclide Inventory and Decay Heat Quantification Methodology for Severe Accident Simulations.

The MELCOR and MACCS computer codes require inputs for radionuclide inventory and decay heat in order to simulate severe accident phenomenology, source term, and consequences. Therefore, Sandia National Laboratories ( SNL ) has developed accurate and automated methods using SCALE 6 in conjunction with automation scripts to directly generate MELCOR and MACCS input records for radionuclide inventories and decay heating. Consistent information between the two codes is essential for realistic modeling of severe nuclear accidents it is the radionuclide inventory and decay power that are the principal safety problems of any severe accident that assumes successful reactor shutdown. SNL plans to conduct best-estimate calculations and uncertainty analyses using MELCOR and MACCS for several reactors, including units 1 - 3 of Fukushima Daiichi, which entail accurate and technically-scrutable information for the input models. The SNL methodology for generating radionuclide and decay power inputs directly from SCALE6 calculations is mostly presented in the context of supporting Fukushima modeling efforts. Furthermore, certain historical assumptions used by MELCOR and MACCS in the abstraction of radionuclide classes and their properties are reviewed, and these assumptions are compared to modern code predictions by SCALE6.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1996

Petabyte Class Storage at Jefferson Lab (CEBAF)

By 1997, the Thomas Jefferson National Accelerator Facility will collect over one Terabyte of raw information per day of Accelerator operation from three concurrently operating Experimental Halls. When post-processing is included, roughly 250 TB of raw and formatted experimental data will be generated each year. By the year 2000, a total of one Petabyte will be stored on-line. Critical to the experimental program at Jefferson Lab (JLab) is the networking and computational capability to collect, store, retrieve, and reconstruct data on this scale. The design criteria include support of a raw data stream of 10-12 MB/second from Experimental Hall B, which will operate the CEBAF (Continuous Electron Beam Accelerator Facility) Large Acceptance Spectrometer (CLAS). Keeping up with this data stream implies design strategies that provide storage guarantees during accelerator operation, minimize the number of times data is buffered allow seamless access to specific data sets for the researcher, synchronize data retrievals with the scheduling of postprocessing calculations on the data reconstruction CPU farms, as well as support the site capability to perform data reconstruction and reduction at the same overall rate at which new data is being collected. The current implementation employs state-of-the-art StorageTek Redwood tape drives and robotics library integrated with the Open Storage Manager (OSM) Hierarchical Storage Management software (Computer Associates, International), the use of Fibre Channel RAID disks dual-ported between Sun Microsystems SMP servers, and a network-based interface to a 10,000 SPECint92 data processing CPU farm. Issues of efficiency, scalability, and manageability will become critical to meet the year 2000 requirements for a Petabyte of near-line storage interfaced to over 30,000 SPECint92 of data processing power.

Chambers, Rita↗

NASA NTRS2010

FeatherSail - Design, Development and Future Impact

To the present day, the idea of using solar sails for space propulsion is still just a concept, but one that provides a great potential for future space exploration missions. Several notable solar propulsion missions and experiments have been performed and more are still in the development stage. Solar Sailing is a method of space flight propulsion, which utilizes the light photons to propel spacecrafts through the vacuum of space. This concept will be tested in the near future with the launch of the NanoSail-D satellite. NanoSail-D is a nano-class satellite, <10kg, which will deploy a thin lightweight sheet of reflective material used to propel the satellite in its low earth orbit. Using the features of the NanoSail-D architecture, a second-generation solar sail design concept, dubbed FeatherSail, has been developed. The goal of the FeatherSail project is to create a sail vehicle with the ability to provide steering from the sails and increase the areal density. The FeatherSail design will utilize the NanoSail-D based extendable boom technology with only one sail on each set of booms. This design also allows each of the four sails to feather as much as ninety degrees. The FeatherSail concept uses deployable solar arrays to generate the power necessary for deep space missions. In addition, recent developments in low power, low temperature Silicon-Germanium electronics provide the capability for long duration deep space missions. It is envisioned that the FeatherSail conceptual design will provide the impetus for future sail vehicles, which may someday visit distant places that mankind has only observed.

Alhorn, Dean C.↗

NASA NTRS2011

M-MRAC for Nonlinear Systems with Bounded Disturbances

This paper presents design and performance analysis of a modified reference model MRAC (M-MRAC) architecture for a class of multi-input multi-output uncertain nonlinear systems in the presence of bounded disturbances. M-MRAC incorporates an error feedback in the reference model definition, which allows for fast adaptation without generating high frequency oscillations in the control signal, which closely follows the certainty equivalent control signal. The benefits of the method are demonstrated via a simulation example of an aircraft's wing rock motion.

Stepanyan, Vahram↗

NASA NTRS2012

Kinetic Model of Electric Potentials in Localized Collisionless Plasma Structures under Steady Quasi-gyrotropic Conditions

Localized plasma structures, such as thin current sheets, generally are associated with localized magnetic and electric fields. In space plasmas localized electric fields not only play an important role for particle dynamics and acceleration but may also have significant consequences on larger scales, e.g., through magnetic reconnection. Also, it has been suggested that localized electric fields generated in the magnetosphere are directly connected with quasi-steady auroral arcs. In this context, we present a two-dimensional model based on Vlasov theory that provides the electric potential for a large class of given magnetic field profiles. The model uses an expansion for small deviation from gyrotropy and besides quasineutrality it assumes that electrons and ions have the same number of particles with their generalized gyrocenter on any given magnetic field line. Specializing to one dimension, a detailed discussion concentrates on the electric potential shapes (such as "U" or "S" shapes) associated with magnetic dips, bumps, and steps. Then, it is investigated how the model responds to quasi-steady evolution of the plasma. Finally, the model proves useful in the interpretation of the electric potentials taken from two existing particle simulations.

Schindler, K.↗

NASA NTRS2019

Adaptations of Guidance, Navigation and Control Verification and Validation Philosophies for Small Spacecraft

Decades of experience developing increasingly capable and more complex space-craft have resulted in a set of accepted practices and philosophies to verify and validate (V&V) guidance, navigation, and control (GN&C) subsystems. Until recently, small, low-cost spacecraft have had very simple or non-existent GN&C subsystems requiring minimal or no subsystem testing. As the next generation of small spacecraft take on more challenging GN&C requirements, the GN&C community is struggling with how to scale the subsystem V&V effort to produce spacecraft approaching the reliability of flagship-class missions while staying within the reduced resources of a small satellite project. For this paper, we will examine five aspects of GN&C V&V (requirements definition, software testing and analysis, hardware component testing, integrated vehicle testing, and in-flight V&V) and compare the V&V campaign of a flagship-class mission (Mars 2020) to that of two recent, successful CubeSat missions: ASTERIA and MarCO. Experiences from the development of these CubeSats yield valuable lessons learned and guidelines for future small spacecraft designers.

Pong, Christopher M.↗

NASA NTRS2019

Adaptations of guidance, navigation, and control verification and validation philosophies for small spacecraft

Decades of experience developing increasingly capable and more complex space-craft have resulted in a set of accepted practices and philosophies to verify and validate (V&V) guidance, navigation, and control (GN&C) subsystems. Until recently, small, low-cost spacecraft have had very simple or non-existent GN&C subsystems requiring minimal or no subsystem testing. As the next generation of small spacecraft take on more challenging GN&C requirements, the GN&C community is struggling with how to scale the subsystem V&V effort to produce spacecraft approaching the reliability of flagship-class missions while staying within the reduced resources of a small satellite project.For this paper, we will examine five aspects of GN&C V&V (requirements definition, software testing and analysis, hardware component testing, integrated vehicle testing, and in-flight V&V) and compare the V&V campaign of a flagship-class mission (Mars 2020) to that of two recent, successful CubeSat missions: ASTERIA and MarCO. Experiences from the development of these CubeSats yield valuable lessons learned and guidelines for future small spacecraft designers.

Chen, George T.↗

NASA NTRSDate not supplied

Current Status and Future Plans for Electric Motors and Drives at NASA

Current Status and Future Plans for Electric Motors and Drives at NASA: Our work advances propulsion for aircraft while reducing energy consumption, noise, emissions and the cost of air travel. We are committed to investigating the use of alternative energy sources and improving the safety and expediency of flight. Electrified Aircraft Propulsion (EAP) is the use of propulsors (propellers or fans) driven by electric motors to propel aircraft ranging from air taxis to subsonic transports. NASA is developing technology, aircraft concepts, test aircraft, and ground test facilities to turn this idea from science fiction to reality. Specifically, motors and/or generators (Electric machines) are needed on all electrified aircraft. And NASA is sponsoring or performing work to achieve power densities 2-3 times the state of the art for machines in the MW or larger class. Three major machine types are being developed: permanent magnet, induction, and wound field. Power converters are also an essential component in most EAP aircraft concepts, as they are used to convert from ac to dc power, or vice versa. Silicon carbide and gallium nitride convertors are being developed with conventional cooling as well as a cryogenically cooled converter. Future plans include demonstrating integrated flight-ready systems in both ground and flight tests; collaborating with and leveraging ARPA-E EAP programs; and supporting FAA standards development for market acceptance and safety.

Powertrain↗

NASA NTRSDate not supplied

Current Status and Future Plans for Electric Motors and Drives at NASA

Our work advances propulsion for aircraft while reducing energy consumption, noise, emissions and the cost of air travel. We are committed to investigating the use of alternative energy sources and improving the safety and expediency of flight. Electrified Aircraft Propulsion (EAP) is the use of propulsors (propellers or fans) driven by electric motors to propel aircraft ranging from air taxis to subsonic transports. NASA is developing technology, aircraft concepts, test aircraft, and ground test facilities to turn this idea from science fiction to- reality. Specifically, motors and/or generators (Electric machines) are needed on all electrified aircraft. And NASA is sponsoring or performing work to achieve power densities 2-3 times the state of the art for machines in the MW or larger class. Three major machine types are being developed: permanent magnet, induction, and wound field. Power converters are also an essential component in most EAP aircraft concepts, as they are used to convert from ac to dc power, or vice versa. Silicon carbide and gallium nitride convertors are being developed with conventional cooling as well as a cryogenically cooled converter. Future plans include demonstrating integrated flight-ready systems in both ground and flight tests; collaborating with and leveraging ARPA-E EAP programs; and supporting FAA standards development for market acceptance and safety.

Aircraft↗

DOE OSTI2014

Manipulating Light to Understand and Improve Solar Cells (494th Brookhaven Lecture)

Energy consumption around the world is projected to approximately triple by the end of the century, according to the 2005 Report from the U.S. Department of Energy's Basic Energy Sciences Workshop on Solar Energy Utilization. Much will change in those next 86 years, but for all the power the world needs—for everything from manufacturing and transportation to air conditioning and charging cell phone batteries—improved solar cells will be crucial to meet this future energy demand with renewable energy sources. At Brookhaven Lab, scientists are probing solar cells and exploring variations within the cells—variations that are so small they are measured in billionths of a meter—in order to make increasingly efficient solar cells and ultimately help reduce the overall costs of deploying solar power plants. Dr. Eisaman will discuss DOE's Sunshot Initiative, which aims to reduce the cost of solar cell-generated electricity by 2020. He will also discuss how he and collaborators at Brookhaven Lab are probing different material compositions within solar cells, measuring how efficiently they collect electrical charge, helping to develop a new class of solar cells, and improving solar-cell manufacturing processes.

14 SOLAR ENERGY↗

DOE OSTI2015

Using Clinical Data, Hypothesis Generation Tools and PubMed Trends to Discover the Association between Diabetic Retinopathy and Antihypertensive Drugs

Diabetic retinopathy (DR) is a leading cause of blindness and common complication of diabetes. Many diabetic patients take antihypertensive drugs to prevent cardiovascular problems, but these drugs may have unintended consequences on eyesight. Six common classes of antihypertensive drug are angiotensin converting enzyme (ACE) inhibitors, alpha blockers, angiotensin receptor blockers (ARBs), -blockers, calcium channel blockers, and diuretics. Analysis of medical history data might indicate which of these drugs provide safe blood pressure control, and a literature review is often used to guide such analyses. Beyond manual reading of relevant publications, we sought to identify quantitative trends in literature from the biomedical database PubMed to compare with quantitative trends in the clinical data. By recording and analyzing PubMed search results, we found wide variation in the prevalence of each antihypertensive drug in DR literature. Drug classes developed more recently such as ACE inhibitors and ARBs were most prevalent. We also identified instances of change-over-time in publication patterns. We then compared these literature trends to a dataset of 500 diabetic patients from the UT Hamilton Eye Institute. Data for each patient included class of antihypertensive drug, presence and severity of DR. Graphical comparison revealed that older drug classes such as diuretics, calcium channel blockers, and -blockers were much more prevalent in the clinical data than in the DR and antihypertensive literature. Finally, quantitative analysis of the dataset revealed that patients taking -blockers were statistically more likely to have DR than patients taking other medications, controlling for presence of hypertension and year of diabetes onset. This finding was concerning given the prevalence of -blockers in the clinical data. We determined that clinical use of -blockers should be minimized in diabetic patients to prevent retinal damage.

Big data↗

DOE OSTI2022

A Data Quality-Aware Framework to Reliably Forecast Photovoltaic Generation and Consumer Load for an Improved Resilience of Microgrids

Photovoltaic (PV) power and consumer load forecasting plays a critical role to ensure operational resilience of the electric grid. Most data-driven forecasting algorithms rely heavily on the continuous availability of good quality data for periodic training and validation. When deployed at the grid’s edge, prolonged disruptions to communications during extreme events degrade data quality. Factors such as missing observations, epistemic uncertainties, data drift, and concept drift are manifestations of data quality that impact the generalization of such field-deployed forecasting models. Currently, there exists no mechanism in the literature to dynamically switch between models under varying degrees of data quality as quantified by certain metrics for each factor highlighted above. This paper addresses this shortcoming by conceptually introducing a data qualityaware framework for reliable PV generation and consumer load forecasting. The framework’s design incorporates components of missing values, divergence tests, and continuous monitoring of generalization performance to detect changes in data quality caused by communications disruptions and trigger specific classes of forecasting models grouped under three use cases (UC1- UC3). As a first step towards validating this framework, real data collected from an actual field microgrid system is used to demonstrate the viability of the three use cases. Results show that the performance is the best in UC1 with an unadjusted R-square value of 0.954, followed by 0.939 for UC2 and 0.757 for UC3.

Sundararajan, Aditya↗