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NASA NTRS2005

Step 1: Human System Integration Simulation and Flight Test Progress Report

The Access 5 Human Systems Integration Work Package produced simulation and flight demonstration planning products for use throughout the program. These included: Test Objectives for Command, Control, Communications; Pilot Questionnaire for Command, Control, Communications; Air Traffic Controller Questionnaire for Command, Control, Communications; Test Objectives for Collision Avoidance; Pilot Questionnaire for Collision Avoidance; Plans for Unmanned Aircraft Systems Control Station Simulations Flight Requirements for the Airspace Operations Demonstration

Source record↗

DOE OSTI2022

Validation of energetic particle transport models for time-dependent integrated simulations of burning plasmas (Final ST Report)

The major goal of this project is to deliver a suite of validated energetic particle (EP) modeling tools for time-dependent integrated tokamak simulations (with the code TRANSP) that can be used for modeling plasma discharges featuring a substantial EP content, such as burning plasmas. During FY20, issues were resolved with an energetic particle transport model called TGLF-EP, with improvements made to the TGLF-EP workflow, generation of input files, and interpretation of runs on the NERSC supercomputing cluster. The recipient also gave input on simulations with the code TRANSP to reproduce the reference JET discharge, and assessed the accuracy and uncertainties of the simulated B field, current evolution, thermal plasma profiles, stored energy, etc. Input was also given on interpretation of fast-ion instability calculations and recommendations for modifications to JET afterglow discharge for the upcoming DT campaign.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2013

Communication: Predictive partial linearized path integral simulation of condensed phase electron transfer dynamics

A partial linearized path integral approach is used to calculate the condensed phase electron transfer (ET) rate by directly evaluating the flux-flux/flux-side quantum time correlation functions. We demonstrate for a simple ET model that this approach can reliably capture the transition between non-adiabatic and adiabatic regimes as the electronic coupling is varied, while other commonly used semi-classical methods are less accurate over the broad range of electronic couplings considered. Further, we show that the approach reliably recovers the Marcus turnover as a function of thermodynamic driving force, giving highly accurate rates over four orders of magnitude from the normal to the inverted regimes. We also demonstrate that the approach yields accurate rate estimates over five orders of magnitude of inverse temperature. Finally, the approach outlined here accurately captures the electronic coherence in the flux-flux correlation function that is responsible for the decreased rate in the inverted regime.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2012

Integrated Simulation Design Challenges to Support TPS Repair Operations

During the Orbiter Repair Maneuver (ORM) operations planned for Return to Flight (RTF), the Shuttle Remote Manipulator System (SRMS) must grapple the International Space Station (ISS), undock the Orbiter, maneuver it through a long duration trajectory, and orient it to an EVA crewman poised at the end of the Space Station Remote Manipulator System (SSRMS) to facilitate the repair of the Thermal Protection System (TPS). Once repair has been completed and confirmed, then the SRMS proceeds back through the trajectory to dock the Orbiter to the Orbiter Docking System. In order to support analysis of the complex dynamic interactions of the integrated system formed by the Orbiter, ISS, SRMS, and SSMS during the ORM, simulation tools used for previous ‘nominal’ mission support required substantial enhancements. These upgrades were necessary to provide analysts with the capabilities needed to study integrated system performance. Prevalent throughout this ORM operation is a dynamically varying topology. In other words, the ORM starts with the SRMS grappled to the mated Shuttle/ISS stack (closed loop topology), moves to an open loop chain topology consisting of the Shuttle, SRMS, and ISS, and then, at the repair configuration, extends the chain topology to one consisting of the Shuttle, SMS, ISS, and SSRMS/EVA crewman. The resulting long dynamic chain of vehicles and manipulators may exhibit significant motion between the Shuttle worksite and the EVA crewman due to the system flexibility throughout the topology (particularly within the SRMS/SSRMS joints and links). Since the attachment points of both manipulators span the flexible structure of the ISS, simulation analysis may also need to take that into consideration. Moreover, due to the lengthy time duration associated with the maneuver and repair, orbital effects become a factor and require the ISS vehicle control system to maintain active attitude control. Several facets of the ORM operation make the associated analytical efforts different from previous mission support, including: (1) the magnitude of the SRMS handled payload (Le., Orbiter class), (2) the orbital effects induced on the integrated system consisting of the large Shuttle and ISS masses connected by a light flexible SRMS, (3) long duration environmental consequences due to the lengthy operational times associated with the maneuver and repair of the TPS, (4) active attitude control (as opposed to free drift) interacting with the SRMS and SSRMS manipulators (also due to the length of the maneuver and repair), (5) relative dynamics between the EVA crewman and thc worksite influenced by the extended flexible topology. In order to meet these analysis challenges, an ORM simulation architecture was developed leveraging upon numerous pre-existing simulation elements to analyze the various subsystems individually. For example, core manipulator subsystem simulations for both the SRMS and SSRMS were originally combined to provide the dual-arm dynamics topology simulation (in the absence of orbital dynamics and vehicle control). This capability was later merged with the simulation used to analyze SRMS loading with a heavy payload in the orbital environment with an active payload control system (in this case, the ISS Attitude Control System (ACS)), configured for the ORM. The resulting worksite dynamics simulation, based off of the modified ORM simulation, provided the extended topological chain of vehicles and manipulators, while taking into account the orbital effects of both the Shuttle and ISS (as well as its ACS). Verification and validation (V&V) of these integrated simulations became a challenge in itself. A systematic approach needed to be developed such that integration simulation results could be tested against previous constituent simulations upon which these simulations were built. General V&V categories included: (1) core orbital state propagation, (2), stand-alone SRMS, (3) stand-alone SSRMS, (4) stand-alone ISS ACS, (5) integrated Shuttle, SRMS, ISS (with active ACS) in the orbital environment, and (5) dual-arm SRMS/SSRMS dynamics topology. Integrated simulation V&V run suites were created and correlated to verification runs from subsystem simulations, in order to establish the validity of the results. This paper discusses the simulation design challenges encountered while developing simulation capabilities to mirror the ORM operations. The paper also describes the incremental build approach that was utilized, starting with the subsystem simulation elements and integration into increasing more complex simulations until the resulting ORM worksite dynamics simulation had been assembled. Furthermore, the paper presents an overall integrated simulation V&V methodology based upon a subsystem level testing, integrated comparisons, and phased checkout.

Thermal Protection System↗

DOE OSTI2015

A new approach to calculate charge carrier transport mobility in organic molecular crystals from imaginary time path integral simulations

We present a new non-perturbative method to calculate the charge carrier mobility using the imaginary time path integral approach, which is based on the Kubo formula for the conductivity, and a saddle point approximation to perform the analytic continuation. The new method is first tested using a benchmark calculation from the numerical exact hierarchical equations of motion method. Imaginary time path integral Monte Carlo simulations are then performed to explore the temperature dependence of charge carrier delocalization and mobility in organic molecular crystals (OMCs) within the Holstein and Holstein-Peierls models. The effects of nonlocal electron-phonon interaction on mobility in different charge transport regimes are also investigated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Perspective on Integrative Simulations of Bioenergetic Domains

Bioenergetic processes in cells, such as photosynthesis or respiration, integrate many time and length scales, which makes the simulation of energy conversion with a mere single level of theory impossible. Just like the myriad of experimental techniques required to examine each level of organization, an array of overlapping computational techniques is necessary to model energy conversion. Here, in this work, a perspective is presented on recent efforts for modeling bioenergetic phenomena with a focus on molecular dynamics simulations and its variants as a primary method. An overview of the various classical, quantum mechanical, enhanced sampling, coarse-grained, Brownian dynamics, and Monte Carlo methods is presented. Example applications discussed include multiscale simulations of membrane-wide electron transport, rate kinetics of ATP turnover from electrochemical gradients, and finally, integrative modeling of the chromatophore, a photosynthetic pseudo-organelle.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Integrated simulation, machine learning, and experimental approach to characterizing fracture instability in indentation pillar-splitting of materials

Measuring fracture toughness of materials at small scales remains challenging due to limited experimental testing configurations. A recently developed indentation pillar-splitting method has shown promise of improved flexibility in fracture toughness measurements at the microscale, partly due to the occurrence of an unusual fracture instability, i.e., a transition from stable to unstable crack propagation. In spite of growing interest in this method, the underlying mechanism of this phenomenon is yet to be elucidated. Furthermore, we provide a comprehensive description of fracture instability in indentation pillar-splitting by combining in situ experiments with high-fidelity simulations based on cohesive zone and J-integral methods. In addition, a machine-learning-based solution for predicting the critical indentation load of fracture instability is established through Gaussian processes regression for broad use of this method by the community.

36 MATERIALS SCIENCE↗

DOE OSTI2022

ATS (Advanced Terrestrial Simulator) integrated hydrology and reactive transport model output in Copper Creek, Colorado

This dataset is generated using the ATS (Advanced Terrestrial Simulator) model at Copper Creek, Colorado, the largest catchment in the East River watershed. ATS is an integrated hydrology and reactive transport model to simulate the Concentration-Discharge (C-Q) relationship, and is used to quantify the geochemical export and understand how watersheds respond to climate disturbances. Key hydrogeochemical variables, including discharge, precipitation, evapotranspiration, and geochemical concentrations, were simulated and output at a daily frequency at the Copper Creek outlet. A group of hydrology and geochemical model variables over the spatial domain are output at a bi-monthly frequency. The model used 1-km resolution daily frequency Daymet meteorological forcing, and mineral composition from previous studies. The simulations are performed on NERSC. The datasets include the input files for running the ATS (Advanced Terrestrial Simulator) simulation, including the mesh file, input script and geochemical model files. The output files from the ATS (Advanced Terrestrial Simulator) are the daily time-series discharge and geochemical concentration simulated at the outlet of Copper Creek, and the bi-monthly spatial output over the simulation domain.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2013

Reactor Simulator Integration and Testing

As part of the Nuclear Systems Office Fission Surface Power Technology Demonstration Unit (TDU) project, a reactor simulator (RxSim) test loop was designed and built to perform integrated testing of the TDU components. In particular, the objectives of RxSim testing were to verify the operation of the core simulator, the instrumentation and control system, and the ground support gas and vacuum test equipment. In addition, it was decided to include a thermal test of a cold trap purification design and a pump performance test at pump voltages up to 150 V because the targeted mass flow rate of 1.75 kg/s was not obtained in the RxSim at the originally constrained voltage of 120 V. This Technical Memorandum summarizes RxSim testing. The gas and vacuum ground support test equipment performed effectively in NaK fill, loop pressurization, and NaK drain operations. The instrumentation and control system effectively controlled loop temperature and flow rates or pump voltage to targeted settings. The cold trap design was able to obtain the targeted cold temperature of 480 K. An outlet temperature of 636 K was obtained, which was lower than the predicted 750 K but 156 K higher than the cold temperature, indicating the design provided some heat regeneration. The annular linear induction pump tested was able to produce a maximum flow rate of 1.53 kg/s at 800 K when operated at 150 V and 53 Hz.

Schoenfield, M. P.↗

NASA NTRS1982

Finite element-integral simulation of static and flight fan noise radiation from the JT15D turbofan engine

An iterative finite element integral technique is used to predict the sound field radiated from the JT15D turbofan inlet. The sound field is divided into two regions: the sound field within and near the inlet which is computed using the finite element method and the radiation field beyond the inlet which is calculated using an integral solution technique. The velocity potential formulation of the acoustic wave equation was employed in the program. For some single mode JT15D data, the theory and experiment are in good agreement for the far field radiation pattern as well as suppressor attenuation. Also, the computer program is used to simulate flight effects that cannot be performed on a ground static test stand.

Baumeister, K. J.↗

DOE OSTI2019

Integrated Simulation Framework for Additively Manufactured Ti-6Al-4V: Melt Pool Dynamics, Microstructure, Solid-State Phase Transformation, and Microelastic Response

In this work, to accelerate the establishment of fundamental understanding of the additive manufacturing (AM) process and its influence on microstructural evolution and related properties, we develop a multiphysics and multiscale modeling framework that integrates: (1) a high-fidelity powder-scale three-dimensional simulation of transient heat transfer and melt flow dynamics, (2) cellular automaton simulation of solidification grain structure and texture, (3) phase-field modeling of precipitation and dissolution of second-phase precipitate during repeated thermal cycles, and (4) microstructure-based micro- and mesoscopic elastic response calculation. Using Ti-6Al-4V as a model system, we demonstrate the application of the integrated framework to simulate complex microstructure evolution during a single-track laser powder bed fusion process and the associated mechanical response. Our modeling framework successfully captures the solidification β grain structure as a function of laser power and scanning speed, α precipitation upon subsequent cooling with different rates, and elastic response of the resulting (α + β) two-phase microstructure. The key features of solidification and second-phase precipitate microstructures, and their dependence on processing parameters, agree well with existing experimental observations. Finally, the established modeling framework is generally applicable to other metallic materials fabricated by AM.

36 MATERIALS SCIENCE↗

DOE OSTI2011

Mixed time slicing in path integral simulations

A simple and efficient scheme is presented for using different time slices for different degrees of freedom in path integral calculations. This method bridges the gap between full quantization and the standard mixed quantum-classical (MQC) scheme and, therefore, still provides quantum mechanical effects in the less-quantized variables. Underlying the algorithm is the notion that time slices (beads) may be 'collapsed' in a manner that preserves quantization in the less quantum mechanical degrees of freedom. The method is shown to be analogous to multiple-time step integration techniques in classical molecular dynamics. The algorithm and its associated error are demonstrated on model systems containing coupled high- and low-frequency modes; results indicate that convergence of quantum mechanical observables can be achieved with disparate bead numbers in the different modes. Cost estimates indicate that this procedure, much like the MQC method, is most efficient for only a relatively few quantum mechanical degrees of freedom, such as proton transfer. In this regime, however, the cost of a fully quantum mechanical simulation is determined by the quantization of the least quantum mechanical degrees of freedom.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Accelerating nuclear fuel development and qualification: Modeling and simulation integrated with separate-effects testing

In this work, an approach to transform and accelerate nuclear fuel development and qualification is outlined. The approach exploits advanced modeling and simulation at the outset to inform constituent and system selection and to enable integral fuel performance analyses. Analyses using these tools identify and prioritize the most important fuel performance parameters and phenomena for subsequent targeted characterization with separate-effects tests. Separate-effects testing spans out-of-pile and in-pile tests and is meant to iterate with and inform engineering-scale integral fuel performance analyses throughout the development process. Exercising this cycle in an agile fashion will increase confidence in the integral fuel performance predictions while reducing uncertainties. This process sets the stage for executing a much more limited set of well-defined integral irradiation tests designed to validate engineering-scale fuel performance codes and to confirm the performance and safety of the fuel system under prototypic conditions. This approach will reduce the time for development and qualification of a new fuel system, and it will also reduce associated costs.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

Integrated simulations of CO 2 spreading and pressure response in the multilayer saline aquifer of South Scania Site, Sweden

In this paper, an integrated modeling approach/workflow, in which a series of mathematical models of different levels of complexity are applied to evaluate the geological storage capacity of the Scania Site, southwest Sweden, is presented. The storage formation at the site is a layered formation limited by bounding fault zones, and injection is assumed to take place from one existing deep borehole into all layers. A semi-analytical model for two-phase flow is first used to evaluate the pressure response and related parameter sensitivity, as well as the first estimates of acceptable injection rates. These results are then used to guide the more detailed numerical simulations that address both pressure response and plume migration. The vertical equilibrium (VE) model is used to obtain a preliminary understanding of the plume migration with a larger number of simulations. Finally the full TOUGH2/ECO2N simulations are performed for the most detailed analyses of pressure responses and plume migration. Throughout, the results of the different modeling approaches are compared to each other. It is concluded that the key limiting factor for the storage capacity at the site in the injection scenario considered is the fast CO 2 migration within the high permeability layer. Finally, future studies can address alternative injection scenarios, including using horizontal injection wells and injection to other layers than the high permeability layer.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2013

Integrated Simulation Development and Decision Support Tool-Set for Utility Market and Distributed Solar Power Generation

This project will enable utilities to develop long-term strategic plans that integrate high levels of renewable energy generation, and to better plan power system operations under high renewable penetration. The program developed forecast data streams for decision support and effective integration of centralized and distributed solar power generation in utility operations. This toolset focused on real time simulation of distributed power generation within utility grids with the emphasis on potential applications in day ahead (market) and real time (reliability) utility operations. The project team developed and demonstrated methodologies for quantifying the impact of distributed solar generation on core utility operations, identified protocols for internal data communication requirements, and worked with utility personnel to adapt the new distributed generation (DG) forecasts seamlessly within existing Load and Generation procedures through a sophisticated DMS. This project supported the objectives of the SunShot Initiative and SUNRISE by enabling core utility operations to enhance their simulation capability to analyze and prepare for the impacts of high penetrations of solar on the power grid. The impact of high penetration solar PV on utility operations is not only limited to control centers, but across many core operations. Benefits of an enhanced DMS using state-of-the-art solar forecast data were demonstrated within this project and have had an immediate direct operational cost savings for Energy Marketing for Day Ahead generation commitments, Real Time Operations, Load Forecasting (at an aggregate system level for Day Ahead), Demand Response, Long term Planning (asset management), Distribution Operations, and core ancillary services as required for balancing and reliability. This provided power system operators with the necessary tools and processes to operate the grid in a reliable manner under high renewable penetration.

14 SOLAR ENERGY↗

DOE OSTI2014

Final Technical Report for Contract No. DE-EE0006332, "Integrated Simulation Development and Decision Support Tool-Set for Utility Market and Distributed Solar Power Generation"

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1987

A space systems perspective of graphics simulation integration

Creation of an interactive display environment can expose issues in system design and operation not apparent from nongraphics development approaches. Large amounts of information can be presented in a short period of time. Processes can be simulated and observed before committing resources. In addition, changes in the economics of computing have enabled broader graphics usage beyond traditional engineering and design into integrated telerobotics and Artificial Intelligence (AI) applications. The highly integrated nature of space operations often tend to rely upon visually intensive man-machine communication to ensure success. Graphics simulation activities at the Mission Planning and Analysis Division (MPAD) of NASA's Johnson Space Center are focusing on the evaluation of a wide variety of graphical analysis within the context of present and future space operations. Several telerobotics and AI applications studies utilizing graphical simulation are described. The presentation includes portions of videotape illustrating technology developments involving: (1) coordinated manned maneuvering unit and remote manipulator system operations, (2) a helmet mounted display system, and (3) an automated rendezous application utilizing expert system and voice input/output technology.

Brown, R.↗

DOE OSTI2024

DL_POLY Quantum 2.0: A modular general-purpose software for advanced path integral simulations

DL_POLY Quantum 2.0, a vastly expanded software based on DL_POLY Classic 1.10, is a highly parallelized computational suite written in FORTRAN77 with a modular structure for incorporating nuclear quantum effects into large-scale/long-time molecular dynamics simulations. This is achieved by presenting users with a wide selection of state-of-the-art dynamics methods that utilize the isomorphism between a classical ring polymer and Feynman’s path integral formalism of quantum mechanics. Here, the flexible and user-friendly input/output handling system allows the control of methodology, integration schemes, and thermostatting. DL_POLY Quantum is equipped with a module specifically assigned for calculating correlation functions and printing out the values for sought-after quantities, such as dipole moments and center-of-mass velocities, with packaged tools for calculating infrared absorption spectra and diffusion coefficients.

36 MATERIALS SCIENCE↗