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

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At least 451 records · Page 25

Generating multi-scale Li-ion battery cathode particles with radial grain architectures using stereological generative adversarial networks

Abstract Understanding structure-property relationships of Li-ion battery cathodes is crucial for optimizing rate-performance and cycle-life resilience. However, correlating the morphology of cathode particles, such as in LiNi0.8Mn0.1Co0.1O2 (NMC811), and their inner grain architecture with electrode performance is challenging, particularly, due to the significant length-scale difference between grain and particle sizes. Experimentally, it is not feasible to image such a high number of particles with full granular detail. A second challenge is that sufficiently high-resolution 3D imaging techniques remain expensive and are sparsely available at research institutions. Here, we present a stereological generative adversarial network-based model fitting approach to tackle this, that generates representative 3D information from 2D data, enabling characterization of materials in 3D using cost-effective 2D data. Once calibrated, this multi-scale model can rapidly generate virtual cathode particles that are statistically similar to experimental data, and thus is suitable for virtual characterization and materials testing through numerical simulations. A large dataset of simulated particles with inner grain architecture has been made publicly available.

25 ENERGY STORAGE↗

Release on the Virtual Test Bed of a Molten Salt Reactor Experiment SAM-Pronghorn Coupled Model using the Domain Overlapping Approach

The nuclear industry is taking leaps in innovations with companies seeking a sustainable energy future through advanced nuclear reactors. The Department of Energy (DOE)’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program seeks to substantiate and bolster the deployment of advanced reactors through flexible multifidelity, multiphysics simulations of advanced nuclear reactors. Applications like SAM for one-dimensional systems thermalhydraulics, and Pronghorn for multidimensional coarse mesh thermal-hydraulics, are geared to support innovations in industry by facilitating design, optimization, and licensing of advanced nuclear reactors. Coupling systems thermal-hydraulics and computational fluid dynamics codes can be difficult as the pressure coupling converges slowly; however, it is important to obtain the desired accuracy in each part of the primary loop. The authors of this model created an Overlapping-Domain Coupling (ODC) approach to coupling SAM and Pronghorn. Leveraging this coupling technique, a Molten Salt Reactor Experiment (MSRE) model was developed and released to the NEAMS/National Reactor Innovation Center (NRIC) Virtual Test Bed (VTB). The MSRE was chosen to be modeled because of the wealth of experimental data available and because of the strong physics coupling between the core and primary circuit. This paper contextualizes the history of the MSRE, describes the thermal hydraulics models used, and detail the implementation of multidimensional thermal-hydraulics and system codes based on the ODC method for the MSRE model. Finally, this paper presents how other modelers could apply the SAM Pronghorn ODC for other advanced reactor models.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Crack-Free Joining of High-Strength AA7055 Sheets by Friction Based Self-Piercing Riveting with the Aid of Numerical Design

Unique friction-based self-piercing riveting (F-SPR) was employed to join high-strength, low-ductility aluminum alloy 7055 for lightweight vehicle applications. This study aimed to maximize the joint strength of the AA7055 F-SPR joint while avoiding cracking issues due to low ductility at room temperature. A fully coupled Eulerian–Lagrangian (CEL) model was employed to predict the process temperature during F-SPR, and the temperature field was then mapped onto a 2D axisymmetric equivalent model for accelerated numerical analysis. The geometry, dimensions, and material strength of the rivet, as well as the depth of the die cavity and plunging depth, were investigated to enhance joint formation. Also, a static finite-element analysis model was developed to predict and analyze the stress distribution in the rivet under different mechanical testing loading conditions. Overall, the numerical model showed good agreement with the experiment results, such as joint formation and mechanical joint strength. With the aid of virtual fabrication through numerical modeling, the joint design iterations and process development time of F-SPR were greatly reduced regarding the goal of lightweight, high-strength aluminum joining.

36 MATERIALS SCIENCE↗

Multizonal modeling of SARS-CoV-2 aerosol dispersion in a virtual office building

The dispersion of indoor airborne contaminants across different zones within a mechanically ventilated building is a complex phenomenon driven by multiple factors. In this study, we modeled the indoor dispersion of airborne SARS-CoV-2 aerosols within a US Department of Energy detailed medium office prototype building using CONTAM software. The aim of this study is to improve our understanding about how different parts of a building can experience varying concentrations of the airborne viruses under different circumstances of release and mitigation strategies. Results indicate that unventilated stairwells can have significantly higher concentrations of airborne viruses. The mitigation strategies of morning and evening flushing of conditioned zones were not found to be very effective. Instead, a constant high percentage of outdoor air in the supply mix, and the use of masks, portable HEPA air cleaners, MERV 13 or higher HVAC air filters, and ultraviolet germicidal irradiation disinfection were effective strategies to prevent airborne viral contamination in the majority of the simulated office building.

60 APPLIED LIFE SCIENCES↗

Boron doped simulated graphene field effect transistor model

Graphene based electronic devices due to its unique properties has transformed electronics. A Graphene Field Effect Transistor (GNRFET) model is simulated in Virtual Nano Lab (VNL) and the calculations are based on density functional theory (DFT). Simulations were performed on this pristine GNRFET model and the transmission spectrum was observed. The graph obtained showed a uniform energy gap of +1 to −1eV and the highest transmission peak at −1.75 eV. To this pristine model of GNRFET, doping was introduced and its effect was seen on the Fermi level obtained in the transmission spectrum. Boron as a dopant was used which showed variations in both the transmission peaks and the energy gap. In this model, first the single boron was substituted in place of carbon and Fermi level showed an energy gap of 1.5 to −0.5eV with the highest transmission peak at −1.3 eV. In another variation in the model, two carbon atoms were replaced by two boron atoms and Fermi level shifted from 2 to 0.25eV. In this observation, the highest transmission peak was observed at −1(approx.). The use of nanoelectronic devices have opened many areas of applications as GFET is an excellent building block for electronic circuits, and is being used in applications such as high-performance frequency doublers and mixers, digital modulators, phase detectors, optoelectronics and spintronics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Multiscale evolution of charmed particles in a nuclear medium

Parton energy-momentum exchange with the quark gluon plasma (QGP) is a multiscale problem. In this work, we calculate the interaction of charm quarks with the QGP within the higher twist formalism at high virtuality and high energy using the Modular All Twist Transverse-scattering Elastic-drag and Radiation (MATTER) model, while the low-virtuality and high-energy portion is treated via a linearized Boltzmann transport formalism. Coherence effect that reduces the medium-induced emission rate in the MATTER model is also taken into account through a virtuality-dependent qˆ, leaving the simultaneous dependence of qˆ on heavy quark mass and virtuality for future studies. The interplay between these two formalisms is studied phenomenologically and used to produce a first description of the D-meson and charged hadron nuclear modification factor R AA across multiple centralities. As a result, all calculations were carried out utilizing the Jet Energy-loss Tomography with a Statistically and Computationally Advanced Program Envelope framework.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Investigation of Speed and Altitude Effects on Sound Exposure Level Calculations for Multiple Helicopters

International and United States Federal regulations evaluate helicopter acoustic emissions for certification purposes as well as community noise impact assessments. The Sound Exposure Level (SEL) is a commonly used metric that represents the loudness of a single event, with a penalty for duration. For example, a flyover lasting ten seconds can have the same SEL as a five-second duration flyover that is 3 dB higher in peak level. Ten helicopters spanning the light and medium weight classes were modeled using flight test data. They were then virtually flown using the Advanced Acoustic Model at multiple speeds and altitudes. SEL and A-weighted SEL (SELA) were calculated at ground-based observer locations for each condition. Scaling laws with altitude are determined, and cruising airspeeds which result in the minimum SEL are found. Implications for future land-use planning will be discussed, and the relationships are reduced to general or vehicle-specific operational guidance for pilots.

community noise↗

The Virtual Test Bed (VTB) Repository: A Library of Multiphysics Reference Reactor Models using NEAMS Tools

With the next generation of nuclear reactors under development, modeling and simulation (M&S) tools are being developed by the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program in order to support their design, licensing, and future operation. Mirroring the physical test beds currently under construction (i.e., EBR-II and ZPPR), the Virtual Test Bed (VTB) was launched by the National Reactor Innovation Center (NRIC) in collaboration with NEAMS to support the advanced reactor community. This collaborative effort, which involves multiple teams at both Idaho National Laboratory and Argonne National Laboratory aims to use NEAMS tools to model a wide range of reactor designs. Those models are automatically tested to ensure their continued functionality as the tools are further developed. Examples are extensively documented, each acting as a tutorial for applying the relevant NEAMS tools to that reactor design. Currently, five advanced reactor types (with a total of eight specific design variants) are simulated by a variety of different models. These models range from steady-state, core multiphysics simulations to integrated plant analysis during loss-of-flow transients.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Machine learning and ligand binding predictions: A review of data, methods, and obstacles

We report that computational predictions of ligand binding is a difficult problem, with more accurate methods being extremely computationally expensive. The use of machine learning for drug binding predictions could possibly leverage the use of biomedical big data in exchange for time-intensive simulations. This paper reviews current trends in the use of machine learning for drug binding predictions, data sources to develop machine learning algorithms, and potential problems that may lead to overfitting and ungeneralizable models. A few popular datasets that can be used to develop virtual high-throughput screening models are characterized using spatial statistics to quantify potential biases. We can see from evaluating some common benchmarks that good performance correlates with models with high-predicted bias scores and models with low bias scores do not have much predictive power. A better understanding of the limits of available data sources and how to fix them will lead to more generalizable models that will lead to novel drug discovery.

59 BASIC BIOLOGICAL SCIENCES↗

High Performance Parallel Computational Nanotechnology

At a recent press conference, NASA Administrator Dan Goldin encouraged NASA Ames Research Center to take a lead role in promoting research and development of advanced, high-performance computer technology, including nanotechnology. Manufacturers of leading-edge microprocessors currently perform large-scale simulations in the design and verification of semiconductor devices and microprocessors. Recently, the need for this intensive simulation and modeling analysis has greatly increased, due in part to the ever-increasing complexity of these devices, as well as the lessons of experiences such as the Pentium fiasco. Simulation, modeling, testing, and validation will be even more important for designing molecular computers because of the complex specification of millions of atoms, thousands of assembly steps, as well as the simulation and modeling needed to ensure reliable, robust and efficient fabrication of the molecular devices. The software for this capacity does not exist today, but it can be extrapolated from the software currently used in molecular modeling for other applications: semi-empirical methods, ab initio methods, self-consistent field methods, Hartree-Fock methods, molecular mechanics; and simulation methods for diamondoid structures. In as much as it seems clear that the application of such methods in nanotechnology will require powerful, highly powerful systems, this talk will discuss techniques and issues for performing these types of computations on parallel systems. We will describe system design issues (memory, I/O, mass storage, operating system requirements, special user interface issues, interconnects, bandwidths, and programming languages) involved in parallel methods for scalable classical, semiclassical, quantum, molecular mechanics, and continuum models; molecular nanotechnology computer-aided designs (NanoCAD) techniques; visualization using virtual reality techniques of structural models and assembly sequences; software required to control mini robotic manipulators for positional control; scalable numerical algorithms for reliability, verifications and testability. There appears no fundamental obstacle to simulating molecular compilers and molecular computers on high performance parallel computers, just as the Boeing 777 was simulated on a computer before manufacturing it.

Saini, Subhash↗

Virtual Instrument Simulator for CERES

A benchtop virtual instrument simulator for CERES (Clouds and the Earth's Radiant Energy System) has been built at NASA, Langley Research Center in Hampton, VA. The CERES instruments will fly on several earth orbiting platforms notably NASDA's Tropical Rainfall Measurement Mission (TRMM) and NASA's Earth Observing System (EOS) satellites. CERES measures top of the atmosphere radiative fluxes using microprocessor controlled scanning radiometers. The CERES Virtual Instrument Simulator consists of electronic circuitry identical to the flight unit's twin microprocessors and telemetry interface to the supporting spacecraft electronics and two personal computers (PC) connected to the I/O ports that control azimuth and elevation gimbals. Software consists of the unmodified TRW developed Flight Code and Ground Support Software which serves as the instrument monitor and NASA/TRW developed engineering models of the scanners. The CERES Instrument Simulator will serve as a testbed for testing of custom instrument commands intended to solve in-flight anomalies of the instruments which could arise during the CERES mission. One of the supporting computers supports the telemetry display which monitors the simulator microprocessors during the development and testing of custom instrument commands. The CERES engineering development software models have been modified to provide a virtual instrument running on a second supporting computer linked in real time to the instrument flight microprocessor control ports. The CERES Instrument Simulator will be used to verify memory uploads by the CERES Flight Operations TEAM at NASA. Plots of the virtual scanner models match the actual instrument scan plots. A high speed logic analyzer has been used to track the performance of the flight microprocessor. The concept of using an identical but non-flight qualified microprocessor and electronics ensemble linked to a virtual instrument with identical system software affords a relatively inexpensive simulation system capable of high fidelity.

Chapman, John J.↗

Surgery applications of virtual reality

Virtual reality is a computer-generated technology which allows information to be displayed in a simulated, bus lifelike, environment. In this simulated 'world', users can move and interact as if they were actually a part of that world. This new technology will be useful in many different fields, including the field of surgery. Virtual reality systems can be used to teach surgical anatomy, diagnose surgical problems, plan operations, simulate and perform surgical procedures (telesurgery), and predict the outcomes of surgery. The authors of this paper describe the basic components of a virtual reality surgical system. These components include: the virtual world, the virtual tools, the anatomical model, the software platform, the host computer, the interface, and the head-coupled display. In the chapter they also review the progress towards using virtual reality for surgical training, planning, telesurgery, and predicting outcomes. Finally, the authors present a training system being developed for the practice of new procedures in abdominal surgery.

Rosen, Joseph↗

Using XR for Improving Scientific Discovery With Numerical Weather Models

Earth science (ES) digital twins will help us understand the complex interactions and interrelationships that make up our Earth system and the impacts of earth science phenomena on it. Our work addresses two underdeveloped areas in current ES digital twin work: improving the understanding and interaction with ES model outputs by using Virtual and Mixed Reality (XR) tools and improving the non-intuitive mapping of continuous ES natural phenomena to gridded reference frames in current numerical models. Traditionally, scientists working on ES view and analyze the results of calculated or measured observables with static 1-dimensional (1D), 2D or 3D plots displayed on flat computer screens or paper. Using such limited mediums, it can be very difficult to identify, track and understand the evolution of key features due to poor viewing angles and the nature of flat computer screens. In addition, numerical models, such as the NASA Goddard Earth Observing System (GEOS) ES model, are almost exclusively formulated, visualized and analyzed in an Eulerian reference frame with fixed grid points in space and time. However, ES phenomena such as convective clouds, hurricanes and wildfire smoke plumes are visualized and analyzed in a Lagrangian reference frame: therefore it is often difficult and unnatural to understand these phenomena in relation to each other, visualized either in an Eulerian or Lagrangian context. In 3D visualizations, data generally takes one of three forms: gridded (e.g., voxelized) data, where space is divided into regions; point clouds, where data is represented as a set of points; and meshes, where objects are rendered as surfaces composed of small polygons (usually triangles). A gridded, Eulerian reference frame has been the default representation for the 2D visual analysis of atmospheric data in part because the numerical methods used to generate atmospheric model data in the first place use a gridded approach, with equations defining the relationships between the physical variables in each of a grid's cells across successive timesteps. In our work, we are particularly interested in data from GEOS. Another reason why gridded representations tend to be used for visualizing data from such models is because trajectories are difficult to interpret from representations on 2D surfaces, due to line-of-sight ambiguity. Instead of a fixed grid from GEOS, we embed a trajectory model to simulate particles' movement throughout a GEOS run. We then ingest these particle trajectories as animated point clouds with a NASA open source XR toolkit, the Mixed Reality Exploration Toolkit (MRET), and merge GEOS data with ES phenomena data onto one combined visualization that the user can intuitively interact with. Efficient rendering of arbitrarily large point clouds is an ongoing challenge being addressed by the computer science community, with the GPU-based optimizations and efficient GPU memory utilization a common theme of recent advances, especially for XR, where sustained high frame rate is mandatory to save the user from suffering due to simulation sickness. In this work, we describe and evaluate our progress in choosing and implementing appropriate methods for rendering arbitrarily large point clouds within MRET for XR. While tracking the XR headset enables the immersion of a user within a 3D scene of a data visualization, tracking of XR handheld controllers or user’s hands enables us to implement intuitive user interactions with the visualized datasets. Conventional tools require a user working with an ES visualization to conduct many interactions to commit their intended selections or manipulations with a visualized dataset; for example to specify a set of points in 3D space. Doing so in a 2D flat screen interface has traditionally required specifying a set of points in three distinct 2D coordinate systems (XY, XZ, and YZ), which is cumbersome. In other scientific domains, it has been shown that specifying or selecting a location or volume in XR using handheld controllers or tracked hands allows for greater speed and accuracy. We anticipate the same will hold true for atmospheric data, and we will share initial results of measuring the utility of such an interface. Notably, as the data being visualized is generated by GEOS as a prediction based on initial conditions, an intended application of our tool is to serve as part of an iterative feedback loop. Through XR, a scientist will review and manipulate a GEOS model run, modifying the conditions as needed to do subsequent runs of GEOS. Thereby, XR-based improvements to speed and accuracy of 3D tagging of points minimizes the effort required by both the scientist and the computer cluster conducting the necessary calculations.

Thomas Grubb↗

Hierarchical Model-Free Transactional Control of Building Loads to Support Grid Services

A transition from generation on demand to consumption on demand is one of the solutions to overcome the many limitations associated with the higher penetration of renewable energy sources. Such a transition, however, requires a considerable amount of load flexibility in the demand side. Demand response (DR) programs can reveal and utilize this demand flexibility by enabling the participation of a large number of grid-interactive efficient buildings (GEB). Existing approaches on DR require significant modelling or training efforts, are computationally expensive, and do not guarantee the satisfaction of end users. To address the aforementioned limitations, this software code considers a scalable hierarchical model-free transactional control approach that incorporates elements of virtual battery, game theory, and model-free control (MFC) mechanisms. The developed approach separates the control mechanism into upper and lower levels. The MFC modulates the flexible GEB in the lower level with guaranteed thermal comfort of end users in response to the optimal pricing and power signals determined in the upper layer using a Stackelberg game integrated with aggregate virtual battery constraints. Additionally, the usage of MFC necessitates less burdensome computational and communication requirements, thus, it is easily deployable even on small, embedded devices. This software code enables the use of residential and small-size commercial buildings to offer a potentially substantial source of ancillary grid services that are currently underutilized. A hierarchical, model-free transactive building control provides a smooth interface between the grid service requests of utilities and the reliable control required by participating buildings. Model-free control, which supports distributed control architecture, will be a more scalable solution that can be deployed in neighborhood-size systems as well as individual buildings. The proposed approach contributes to the body of knowledge on two main aspects. First, it couples the MFC with the game-theoretic control and proposes a scalable model-free transactive control approach. MFC does not require any modeling effort or model training for the various building loads. This is very beneficial since deriving an accurate model for every single unit participating in DR programs and obtaining all the parameters about the units (e.g., thermal coefficients, standby losses) are infeasible. Also, MFC is computationally efficient, easily deployable even on small, embedded devices, and can be implemented in real time. Second, it integrates the concept of virtual battery into DR via the Stackelberg game. The concept of virtual battery enables efficient coordination and aggregation of a large number of flexible GEB with guaranteed thermal comfort of end users.

Olama, Mohammed [Oak Ridge National Lab. (ORNL), O↗

Modeling Fatigue Damage Onset and Progression in Composites Using an Element-Based Virtual Crack Closure Technique Combined With the Floating Node Method

A new methodology is proposed to model the onset and propagation of matrix cracks and delaminations in carbon-epoxy composites subject to fatigue loading. An extended interface element, based on the Floating Node Method, is developed to represent delaminations and matrix cracks explicitly in a mesh independent fashion. Crack propagation is determined using an element-based Virtual Crack Closure Technique approach to determine mixed-mode energy release rates, and the Paris-Law relationship to obtain crack growth rate. Crack onset is determined using a stressbased onset criterion coupled with a stress vs. cycle curve and Palmgren-Miner rule to account for fatigue damage accumulation. The approach is implemented in Abaqus/Standard® via the user subroutine functionality. Verification exercises are performed to assess the accuracy and correct implementation of the approach. Finally, it was demonstrated that this approach captured the differences in failure morphology in fatigue for two laminates of identical stiffness, but with layups containing θdeg plies that were either stacked in a single group, or distributed through the laminate thickness.

De Carvalho, Nelson V.↗

Development of a Combined Cohesive and Virtual Crack-Closure Technique Approach to Represent R-Curves

Resistance curve (R-curve) effects due to fiber bridging, crack migration, and other blunting mechanisms are common in composite laminates. These mechanisms can dramatically increase the resistance to crack propagation but can be challenging to simulate. Delamination with R-curves can be analyzed using cohesive zone modeling (CZM) or the virtual crack closure technique (VCCT). Large fracture process zones can be simulated with CZM, but they require highly refined meshes. Coarser meshes can be used with VCCT, but this method is only applicable to small fracture process zones with R-curves defined as functions of position. Therefore, a technique with the computational efficiency of VCCT and the natural ability of cohesive elements to represent large fracture process zones is desirable. An approach is proposed that starts as a CZM in which the cohesive traction separation law (TSL) is separated into high-strength (HS) and low-strength (LS) components. The HS part, which is responsible for the mesh requirements of the CZM analysis, is replaced by VCCT. The combined method is evaluated by analyzing the response of double cantilevered beam specimens. Two specimen layup configurations, [0/90/90/0] 3s and [0/90/90/0] 9s , are evaluated. The R-curve response from each configuration is determined and applied to the constitutive properties of models built with CZM and with VCCT. The results and computational efficiency of the CZM, VCCT, and combined approaches are compared. The results are indicative that a combined cohesive/VCCT approach can enable progressive failure analyses to retain the computational efficiency of VCCT with the ability of the cohesive elements to capture R-curve effects.

Virtual Crack-Closure Technique↗

VPP Participation Models: What is the Objective?

Virtual power plants (VPPs) can provide grid services by aggregating and controlling many distributed energy resources. However, their design, operation, level of participation, and outcomes depend on the regulatory and market environments they operate in, DER owner preferences, grid service value, and technical capabilities (e.g., communications, forecasting, controls, user interfaces). Although VPPs are inherently complex, they could enable high shares of behind-the-meter solar plus storage and reduce the cost of electrifying, e.g., personal vehicles and space heating.

demand response↗

A comparative study of calibration techniques for finite strain elastoplasticity: Numerically-exact sensitivities for FEMU and VFM

Accurate identification of material parameters is crucial for predictive modeling in computational mechanics. Here, the two primary approaches in the experimental mechanics community for calibration from full-field digital image correlation data are known as finite element model updating (FEMU) and the virtual fields method (VFM). In VFM, the objective function is a squared mismatch between internal and external virtual work or power. In FEMU, the objective function quantifies the weighted mismatch between model predictions and corresponding experimentally measured quantities of interest. It is minimized by iteratively updating the parameters of an FE model. While FEMU is seen as more flexible, VFM is commonly used instead of FEMU due to its considerably greater computational expense. However, comparisons between the two methods usually involve approximations of gradients or sensitivities with finite difference schemes, thereby making direct assessments difficult. Hence, in this study, we compare VFM and FEMU in the context of numerically-exact sensitivities obtained through local sensitivity analyses and the application of automatic differentiation software. To this end, we conduct a series of test cases to assess both methods under practical challenges using a finite strain elastoplasticity model.

Automatic differentiation↗