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DOE OSTI2021

Guiding center and gyrokinetic orbit theory for large electric field gradients and strong shear flows

The guiding center and gyrokinetic theory of magnetized particle motion is extended to the regime of large electric field gradients perpendicular to the magnetic field. A gradient in the electric field directly modifies the oscillation frequency and causes the Larmor orbits to deform from circular to elliptical trajectories. In order to retain a good adiabatic invariant, there can only be strong dependence on a single coordinate at lowest order, so that resonances do not generate chaotic motion that destroys the invariant. When the gradient across magnetic flux surfaces is dominant, the guiding center drift velocity becomes anisotropic in response to external forces and additional curvature drifts must be included. The electric polarization density remains gyrotropic, but both the polarization and magnetization are modified by the change in gyrofrequency. The theory can be applied to shear flows that are even stronger than those observed in the edge transport barrier of a high-performance tokamak (H-mode) pedestal, even if the toroidal field is as small as or even smaller than the poloidal field. Yet, the theory retains a mathematical form that is similar to the standard case and can readily be implemented within existing simulation tools.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Testing the robustness of optimal access vessel fleet selection for operation and maintenance of offshore wind farms

Optimising the operation and maintenance (O&M) and logistics strategy of offshore wind farms implies the decision problem of selecting the vessel fleet for O&M. Different strategic decision support tools can be applied to this problem, but much uncertainty remains regarding both input data and modelling assumptions. Our paper aims to investigate and ultimately reduce this uncertainty by comparing four simulation tools, one mathematical optimisation tool and one analytic spreadsheet-based tool applied to select the O&M access vessel fleet that minimizes the total O&M cost of a reference wind farm. The comparison shows that the tools generally agree on the optimal vessel fleet, but only partially agree on the relative ranking of the different vessel fleets in terms of total O&M cost. The robustness of the vessel fleet selection to various input data assumptions was tested, and the ranking was found to be particularly sensitive to the vessels' limiting significant wave height for turbine access. Also the parameter with the greatest discrepancy between the tools, implies that accurate quantification and modelling of this parameter is crucial. The ranking is moderately sensitive to turbine failure rates and vessel day rates but less sensitive to electricity price and vessel transit speed.

17 WIND ENERGY↗

DOE OSTI2021

A tool for assessing demand side management and operating strategies for isolated microgrids

Globally, power system operators are exploring ways to leverage the capabilities of smart meters to implement fine-grained demand side management (DSM). Here this paper presents a new simulation tool to evaluate operating strategies for smart-meter-enabled (SME) islanded microgrids being advanced for sustainable rural electrification in emerging economies. Based on MATLAB/Simulink, the tool's component-level models of small microgrids can be easily configured. Alternative rule-based operating strategies are implemented with controllable supply and storage components as well as other components driven by external factors (e.g., weather and time of day). To account for the wide range of possible operating conditions in real-world applications, statistical metrics can be evaluated using Monte Carlo (MC) methods based on user-defined, time-dependent probability distributions for demands, supplies, and environmental variables. Features of the tool are demonstrated with case studies for a representative microgrid in rural Rwanda.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Massively parallel axisymmetric fluid model for streamer discharges

A highly parallelizable fluid plasma simulation tool based upon the first-order drift-diffusion equations is discussed. Atmospheric pressure plasmas have densities and gradients that require small element sizes in order to accurately simulate the plasm resulting in computational meshes on the order of millions to tens of millions of elements for realistic size plasma reactors. To enable simulations of this nature, parallel computing is required and must be optimized for the particular problem. Here, a finite-volume, electrostatic drift-diffusion implementation for low-temperature plasma is discussed. The implementation is built upon the Message Passing Interface (MPI) library in C++ using Object Oriented Programming. The underlying numerical method is outlined in detail and benchmarked against simple streamer formation from other streamer codes. Electron densities, electric field, and propagation speeds are compared with the reference case and show good agreement. Convergence studies are also performed showing a minimal space step of approximately 4 μm required to reduce relative error to below 1% during early streamer simulation times and even finer space steps are required for longer times. Additionally, strong and weak scaling of the implementation are studied and demonstrate the excellent performance behavior of the implementation up to 100 million elements on 1024 processors. Lastly, different advection schemes are compared for the simple streamer problem to analyze the influence of numerical diffusion on the resulting quantities of interest.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

Three-dimensional flow model development for thermal mixing and stratification modeling in reactor system transients analyses

Mixing, thermal-stratification, and mass transport phenomena in large pools or enclosures play major roles for the safety of reactor systems. Depending on the fidelity requirement and computational resources, various modeling methods, from the 0-D perfect mixing model to 3-D Computational Fluid Dynamics (CFD) models, are available. Each is associated with its own advantages and shortcomings. It is very desirable to develop an advanced and efficient thermal mixing and stratification modeling capability embedded in a modern system analysis code to improve the accuracy of reactor safety analyses and to reduce modeling uncertainties. An advanced system analysis tool, SAM, is being developed at Argonne National Laboratory for advanced non-LWR reactor safety analysis. While SAM is being developed as a system-level modeling and simulation tool, a reduced-order three-dimensional module is under development to model the mull-dimensional flow and thermal mixing and stratification in large enclosures of reactor systems. This paper provides an overview of the three-dimensional finite element flow model in SAM, including the governing equations, stabilization scheme, and solution methods. Additionally, several verification and validation tests are presented, including lid-driven cavity flow, natural convection inside a cavity, laminar flow in a channel of parallel plates. Here, based on the comparisons with the analytical solutions and experimental results, it is demonstrated that the developed 3-D fluid model can perform very well for a wide range of flow problems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Using Co-Simulation to Model Interconnect-Scale Power Systems from Loads to Generators

Co-simulation is a modeling technique that allows analysts to combine simulation tools and their corresponding models to exchange data during run-time, allowing the creation of larger and more complex models across heterogeneous domains. HELICS is a co-simulation platform developed over the past six years that has been shown to be effective for these multi-domain analysis. Recently, a HELICS-based analysis was completed where the ERCOT electrical interconnect in the United States was modeled in high detail from bulk power system generation to individual customer loads. This model was used to evaluate a flat-rate and transactive energy tariff with integrated wholesale and retail real-time and day-ahead energy markets. This modeling allows detailed analysis showing how the operations of the power system under these tariffs impact all actors in the power system, from individual customers to bulk power system operators.

co-simulation, HELICS, transactive energy system, ↗

DOE OSTI2023

AutoFocus: AI-driven alignment of nanofocusing X-ray mirror systems

We describe the application of an AI-driven system to autonomously align complex x-ray-focusing mirror systems, including mirrors systems with variable focus spot sizes. The system has been developed and studied on a digital twin of nanofocusing X-ray beamlines, built using advanced optical simulation tools calibrated with wavefront sensing data collected at the beamline. We experimentally demonstrated that the system is reliably capable of positioning a focused beam on the sample, both by simulating the variation of a beamline with random perturbations due to typical changes in the light source and optical elements over time, and by conducting similar tests on an actual focusing mirror system.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

HPC4Mfg with Samsung: Making semiconductor devices cool through HPC ab initio simulations

For decades, the semiconductor technology has followed the Moore’s law, making newer devices more powerful and energy efficient. Recently, however, it has reached a point where the performance and the energy efficiency of the device do not improve with the shrinking device size. One of the fundamental reasons of this deviation from the past trend is the interconnect resistance, which becomes larger with the shrinking size. The devices size is so small that the quantum mechanical effects can no longer be ignored and the traditional continuum simulation tools such as TCAD become inadequate. In this project, Samsung Semiconductor Inc. and Lawrence Berkeley National Laboratory has collaborated to perform first of kind device-scale ab initio simulations to optimize materials and interconnect morphology to minimize interconnect resistance. We have tested the use of LS3DF method and the PEtot_trans approach on top of the folded spectrum method (FSM) Escan code to calculate the scattering state, and to study various effects influence the interconnect conductivity. We found that, the LS3DF can be used to calculate such metallic system. On the other hand, the use of Escan code to solve the linear equation is not practical due to the slow convergence. We have implemented a Chebyshev filter technique to calculate a few hundred eigen states near the scattering state energy E, then use these eigen states as preconditioner to solve the linear equation. We have used this approach to study the different factors which affect the interconnect conductivity, including the shape, the point defect, the temperature, and the grain boundary.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Plasma Surface Interactions: Predicting the Performance and Impact of Dynamic PFC Surfaces

The objective of this project is to develop, and integrate, high-performance simulation tools capable of predicting plasma-facing component (PFC) operating lifetime and the impact of the evolving surface morphology of tungsten-based PFCs on plasma contamination, including the dynamic recycling of fuel species and tritium retention, in future magnetic fusion devices. Establishing a fundamental physical understanding and developing predictive capabilities of plasma-surface interactions (PSI) requires simultaneously addressing complex and diverse physics occurring over a wide range of length (Angstroms to meters) and time (femtoseconds to years) scales, as well as integrating extensive physical processes across the plasma–surface interface. This requires development of not only detailed physics models and computational strategies at each scale, but also algorithms and methods to couple them effectively in a way that can be robustly validated. Deploying these tools requires the continued development and coupling of leadership-scale computational codes to describe the boundary plasma and the evolving PFC surface, as well as a host of simulations that bridge disparate scales to address complex physical and computational issues at the plasma–surface interface in multi-component materials systems for magnetic fusion energy development beyond ITER.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Development and Validation of Dense Discrete Phase Flow Models for Concentrating Solar Power Particle Receivers

This report summarizes a recent project aimed at developing and validating the necessary tools to enable more accurate modeling of denser and more complex particle flows in next-generation particle receivers used in concentrating solar power towers. A newly developed CFD/DEM simulation capability was created by coupling existing the modeling and simulation tools Sierra and LAMMPS. This new capability permitted the inclusion of additional physics for particle drag and particle collisions to model

14 SOLAR ENERGY↗

DOE OSTI2022

Midfidelity model verification for a point-absorbing wave energy converter with linear power take-off

In the preliminary design stage of a wave energy converter (WEC), researchers need fast and reliable simulation tools. High-fidelity numerical models are usually employed to study the wave-structure interaction, but the computational cost is demanding. As an alternative, midfidelity models can provide simulations in the order of real time. In this study, we operate Uppsala University’s WEC in a relatively mild sea state and model it using WEC-Sim. The model is verified based on OpenFOAM simulations. To analyze the ability of the midfidelity model to capture WEC dynamics, we investigate the system separately with 1, 2, and 3 degrees of freedom. We examine the contribution of viscous phenomena, and study both linear and weakly nonlinear solutions provided by WEC-Sim. Our results indicate that the viscous effects can be neglected in heave and surge motion, but not for pitch. We also find that the weakly nonlinear WEC-Sim solution successfully agrees with the computational fluid dynamics, whereas the linear solution could suggest misleading results.

16 TIDAL AND WAVE POWER↗

DOE OSTI2018

Fuel Efficient Speed Optimization for Real-World Highway Cruising

This paper introduces an eco-driving highway cruising algorithm based on optimal control theory that is applied to a conventionally-powered connected and automated vehicle. Thanks to connectivity to the cloud and/or to infrastructure, speed limit and slope along the future route can be known with accuracy. This can in turn be used to compute the control variable trajectory that will minimize energy consumption without significantly impacting travel time. Automated driving is necessary to the implementation of this concept, because the chosen control variables (e.g., torque and gear) impact vehicle speed. An optimal control problem is built up where quadratic models are used for the powertrain. The optimization is solved by applying Pontryagin’s minimum principle, which reduces the problem to the minimization of a cost function with parameters called co-states. The proposed algorithm assumes piecewise constant slopes and speed limits, and it solves the transition vehicle speeds for each junction of such segments. In addition, a method to extract route information from digital maps is presented, which complies with the proposed optimization algorithm. The algorithms are evaluated in simulation, using Autonomie, a simulation tool for vehicle energy consumption modeling. The optimal control trajectory (e.g., torque, gear) is first computed offline. It is then applied in an open-loop fashion in online simulation, using a forward-looking model of the vehicle in Autonomie. Simulation results show over 8% fuel saving for two selected real-world routes.

Simulation and modeling, Optimization, Vehicle net↗

NASA NTRS2003

Securing Sensitive Flight and Engine Simulation Data Using Smart Card Technology

NASA Glenn Research Center has developed a smart card prototype capable of encrypting and decrypting disk files required to run a distributed aerospace propulsion simulation. Triple Data Encryption Standard (3DES) encryption is used to secure the sensitive intellectual property on disk pre, during, and post simulation execution. The prototype operates as a secure system and maintains its authorized state by safely storing and permanently retaining the encryption keys only on the smart card. The prototype is capable of authenticating a single smart card user and includes pre simulation and post simulation tools for analysis and training purposes. The prototype's design is highly generic and can be used to protect any sensitive disk files with growth capability to urn multiple simulations. The NASA computer engineer developed the prototype on an interoperable programming environment to enable porting to other Numerical Propulsion System Simulation (NPSS) capable operating system environments.

Blaser, Tammy M.↗

DOE OSTI2020

Studies of Single-Transverse Kinematic Variables for Neutrino Interactions on Argon

It is now well-known that a variety of theoretically-challenging nuclear effects play an important role in determining neutrino-nucleus interaction cross sections. Deficiencies in existing models of these effects represent a leading source of systematic uncertainty for neutrino oscillation experiments. In recent neutrino cross section measurements published by the T2K and MINERvA experiments, the study of kinematic observables called Single-Transverse (Kinematic) Variables (STVs) in the plane transverse to the neutrino beam have been demonstrated to provide a powerful tool on nuclear modeling uncertainties. In the near future, the SBN and DUNE experiments will both leverage the novel Liquid Argon Time Projection Chamber technology to pursue high-precision measurements of neutrino oscillations. As the interpretation of the results from these measurements will require a detailed understanding of neutrino-argon scattering cross sections and given the scarcity of available neutri no-argon data, a measurement of Single-Transverse Kinematic Variables distributions in neutrino-argon scattering is of high interest for the neutrino physics community. This thesis presents the first detailed comparison of model predictions for distributions of these observables obtained using four standard neutrino event simulation tools (GENIE, NuWro, GiBUU and NEUT). Results are shown for simulations of muon neutrinos from the Fermilab Booster Neutrino Beam interacting in the MicroBooNE LArTPC. Opportunities for discrimination between nuclear models with respect to future measurements is highlighted. Furthermore, first calculations of STVs from experimental argon data are shown. Data corresponding to 4.449x10^19 POT of exposure were collected using the MicroBooNE LArTPC in the Fermilab Booster Neutrino Beam.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Dark matter search in a Beam-Dump eXperiment (BDX) at Jefferson Lab: an update on PR12-16-001

This document is an update to the proposal PR12-16-001 Dark matter search in a Beam-Dump eXperiment (BDX) at Jefferson Lab submitted to JLab-PAC44 in 2016 reporting progress in addressing questions raised regarding the beam-on backgrounds. The concerns are addressed by adopting a new simulation tool, FLUKA, and planning measurements of muon fluxes from the dump with its existing shielding around the dump. First, we have implemented the detailed BDX experimental geometry into a FLUKA simulation, in consultation with experts from the JLab Radiation Control Group. The FLUKA simulation has been compared directly to our GEANT4 simulations and shown to agree in regions of validity. The FLUKA interaction package, with a tuned set of biasing weights, is naturally able to generate reliable particle distributions with very small probabilities and therefore predict rates at the detector location beyond the planned shielding around the beam dump. Second, we have developed a plan to conduct measurements of the muon ux from the Hall-A dump in its current configuration to validate our simulations.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Cabin Thermal Management Analysis for SuperTruck II Next-Generation Hybrid Electric Truck Design

In this article, we present a multistage, coupled thermal management simulation approach, informed by physical testing where available, to aid design decisions for PACCAR's SuperTruck II hybrid truck cabin concept. Focus areas include cabin insulation, battery sizing, and sleeper curtain position, as well as heating, ventilating, and air-conditioning (HVAC) component and accessory configurations, to maintain or improve thermal comfort while saving energy. The authors analyzed weather data and determined the national vehicle miles traveled weighted temperature and solar conditions for long-haul trucks. Example weather day profiles were selected to approximate the 5th and 95th percentile weighted conditions. A daylong drive cycle was developed to impose appropriate external wind conditions during rest and driving periods. Using the National Renewable Energy Laboratory's vehicle HVAC modeling and simulation tool VTCab, HVAC load design trade-off studies for the new truck geometry concept were completed. Parameters analyzed included effects of paint color, insulation, glass transmissivity, and curtain location. Simulation results helped with early design material selections for efficient cabin climate control. A detailed three-dimensional computer-aided engineering (CAE), computational fluid dynamics (CFD), radiation, and human physiology co-simulation, referred to in this article as CAE Thermal-CFD, was used to evaluate thermal comfort and energy impacts of diffuser configurations and air supply settings in driving and hoteling modes. Analysis revealed that it is more difficult to heat the cabin in hoteling mode during the winter than to cool the space in the summer. This seasonal load profile drives the requirement of additional energy storage for heating comfort. To determine the battery capacity requirement, multiday HVAC operation drive cycle simulations were then completed, showing that a 15-kWh battery would be required for HVAC operation during hoteling. Results helped reduce cabin thermal loads, determine component sizing requirements, and improve occupant comfort to save fuel and contribute to the economic viability of the hybrid system.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS2010

Complexity Analysis of Traffic in Corridors-in-the-Sky

The corridors-in-the-sky concept imitates the highway system in ground transportation. The benefit expected from a corridor relies on its capability of handling high density traffic with negligible controller workload, the acceptance of extra fuel or distance, and the complexity reduction in underlying sectors. This work evaluates a selected corridor from these perspectives through simulations. To examine traffic inside the corridor, a corridor traffic simulation tool that can resolve conflicts is developed using C language. Prescribed conflict resolution maneuvers mimic corridor users behaviors and conflict resolution counts measure complexity. Different lane options and operational policies are proposed to examine their impacts on complexity. Fuel consumption is calculated and compared for corridor traffic. On the other hand, to investigate the complexity of non-corridor traffic in underlying sectors, the existing Airspace Concept Evaluation System tool is utilized along with the Automated Airspace Concept tool. The number of conflict resolutions is examined and treated as the complexity measurement. The results show heavy traffic can be managed with low complexity for a historical traffic schedule simulated with appropriate operational policies and lane options. For instance, with 608 flights and peak aircraft count of 100, only 84 actions need to be taken in a 24-hour period to resolve the conflicts for an 8-lane corridor. Compared with the fuel consumptions with great circle trajectories, the simulation of corridor traffic shows that the total extra fuel for corridor flights is 26,373 gallons, or 2.76%, which is 0.38% less than flying filed flight plans. Without taking climb and descent portions of corridor traffic, the complexity of underlying sectors is reduced by 17.71%. However the climb and descent portions will eliminate the reduction and the overall complexity of sectors is actually increased by 9.14%.

Xue, Min↗

NASA NTRSDate not supplied

Predicting Fiber Failure of Plain Weave Fabric with Recursive Multiscale Micromechanics

Recent advances in the development of machine learning (ML) algorithms have enabled the creation of predictive models that can improve decision making, decrease computational cost, and improve efficiency in a variety of fields. As an organization begins to develop and implement such models, the data used in the training, validation, and testing of machine learning models, the model parameters, and the use cases or limitations of the models must be properly stored to ensure models are both fully traceable and used correctly. In the context of predicting material behavior, advances in computationally intense, physics-based, modeling of material behavior at various length scales, and the emergence of Integrated Computational Materials Engineering (ICME) have driven the need for developing data-driven surrogate models of the physics-based simulation tools using machine learning (ML) techniques. Surrogate model development allows for accurate material behavior prediction at a fraction of the cost of its physics-based counterpart, allowing for multiscale simulations of real-world applications, further enabling the ability to design fit-for-purpose materials for a reasonable computational investment. However, training such models requires extensive data, and thus effective data management is necessary to reach the full potential that ML can offer to material design and ICME. This paper proposes a generalized, robust schema that allows organizations to store both real (experimental) and virtual (simulation) data used to train machine learning models and the defining model parameters and architectures. The developed schema allows for various types of data inputs and outputs, including single point values, time-series data, and images that can be used in for various types of machine learning models while following outlined best practices for effective data management. An effective schema for machine learning data and models can help prevent the recreation of virtual/real training data and surrogate models, can help reduce the time to create new models similar to existing ones by offering a starting point in the hyperparameter determination stages, minimize resources devoted to verification and validation (V&V) and certification of models, and ensure that data and surrogate models are not misused due to full traceability of both the data and ML model. It also allows organizations access to models that have already been developed, such that they can be used in the design of new materials, enabling the overall goals of ICME.

Failure↗