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DOE OSTI2020

Active learning for robust, high-complexity reactive atomistic simulations

Machine learned reactive force fields based on polynomial expansions have been shown to be highly effective for describing simulations involving reactive materials. Nevertheless, the highly flexible nature of these models can give rise to a large number of candidate parameters for complicated systems. In these cases, reliable parameterization requires a well-formed training set, which can be difficult to achieve through standard iterative fitting methods. In this paper, we present an active learning approach based on cluster analysis and inspired by Shannon information theory to enable semi-automated generation of informative training sets and robust machine learned force fields. The use of this tool is demonstrated for development of a model based on linear combinations of Chebyshev polynomials explicitly describing up to four-body interactions, for a chemically and structurally diverse system of C/O under extreme conditions. We show that this flexible training database management approach enables development of models exhibiting excellent agreement with Kohn–Sham density functional theory in terms of structure, dynamics, and speciation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2013

Integrated Model Reduction and Control of Aircraft with Flexible Wings

This paper presents an integrated approach to the modeling and control of aircraft with exible wings. The coupled aircraft rigid body dynamics with a high-order elastic wing model can be represented in a nite dimensional state-space form. Given a set of desired output covariance, a model reduction process is performed by using the weighted Modal Cost Analysis (MCA). A dynamic output feedback controller, which is designed based on the reduced-order model, is developed by utilizing output covariance constraint (OCC) algorithm, and the resulting OCC design weighting matrix is used for the next iteration of the weighted cost analysis. This controller is then validated for full-order evaluation model to ensure that the aircraft's handling qualities are met and the uttering motion of the wings suppressed. An iterative algorithm is developed in CONDUIT environment to realize the integration of model reduction and controller design. The proposed integrated approach is applied to NASA Generic Transport Model (GTM) for demonstration.

AEROELASTIC↗

DOE OSTI2021

Intermediate scattering functions of a rigid body monoclonal antibody protein in solution studied by dissipative particle dynamic simulation

In the past decade, there was increased research interest in studying internal motions of flexible proteins in solution using Neutron Spin Echo (NSE) as NSE can simultaneously probe the dynamics at the length and time scales comparable to protein domain motions. However, the collective intermediate scattering function (ISF) measured by NSE has the contributions from translational, rotational, and internal motions, which are rather complicated to be separated. Widely used NSE theories to interpret experimental data usually assume that the translational and rotational motions of a rigid particle are decoupled and independent to each other. To evaluate the accuracy of this approximation for monoclonal antibody (mAb) proteins in solution, dissipative particle dynamic computer simulation is used here to simulate a rigid-body mAb for up to about 200 ns. The total ISF together with the ISFs due to only the translational and rotational motions as well as their corresponding effective diffusion coefficients is calculated. The aforementioned approximation introduces appreciable errors to the calculated effective diffusion coefficients and the ISFs. For the effective diffusion coefficient, the error introduced by this approximation can be as large as about 10% even though the overall agreement is considered reasonable. Thus, we need to be cautious when interpreting the data with a small signal change. In addition, the accuracy of the calculated ISFs due to the finite computer simulation time is also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Expansion of Hazards and Probabilistic Risk Assessments of a Light-Water Reactor Coupled with Electrolysis Hydrogen Production Plants

This report builds upon the body of work sponsored by the Department of Energy (DOE) Light-Water Reactor Sustainability (LWRS) Flexible Power Operation and Generation (FPOG) program that presented generic probabilistic risk assessments (PRAs) for the addition of a heat extraction system (HES) to light-water reactors to support the co-location of a high temperature hydrogen electrolysis facility (HTEF). Probabilistic and deterministic hazards assessments and risk analyses are leveraged throughout this report. Several improvements and new analyses are included in this report. First, higher amounts of detail in the specifications of the generic HTEFs are used to produce scaled results for a 100, 500, and 1000 MW nominal hydrogen production facility. An additional hazard assessment of 1000 kg of hydrogen storage is performed. The facility hazards and footprint are assessed to determine the safe distance required for placement near the nuclear power plant (NPP). Second, specific designs for corresponding HESs for the different levels of support required by the HTEFs are analyzed in the PRA model. Third, a hazards analysis of the specified HTEFs leads not only to effects of the quantified risk assessment for the NPP, but also qualitative hazards assessment for the community. Finally, a seismic analysis and a high winds analysis have each been added to the PRA. The results investigate the applicability of the potential licensing approaches which do not require a full United States (U.S.) Nuclear Regulatory Commission (NRC) licensing review. The PRAs are generic and include listed assumptions. The HTEF design built for this project has further eliminated many conservative assumptions from the prior PRAs in this series. The PRA results indicate that the 10 CFR 50.59 licensing approach is justified due to the minimal increase in initiating event frequencies for all design basis accidents, with none exceeding 7.7%. The PRA results for core damage frequency and large early release frequency support the use of NRC Regulation Guide 1.174 as further risk information that supports a change without a full licensing amendment review. The hazard analyses and PRA confirm the need for engineered blast barriers of storage tanks and the common production header leaving the HTEF. The hazards analyses and PRA also confirm with high confidence that using the assumptions of design in this report that the safety case for licensing an HES addition and an HTEF sited with its unprotected high-pressure stage components 187 meters from the NPP’s transmission towers (the most fragile structure, system, and component) is strong.

08 HYDROGEN↗

DOE OSTI2024

Hazards and Probabilistic Risk Assessments of a Light-Water Reactor Coupled with Industrial Facilities

This report provides a roadmap and toolkit for site-specific risk assessments across a broad range of industrial customers co-located with nuclear power plants (NPPs). This report builds upon the body of work sponsored by the Department of Energy (DOE) Light-Water Reactor Sustainability (LWRS) Flexible Plant Operation and Generation Pathway that presented hazards assessment and generic probabilistic risk assessments (PRAs) for the addition of a heat extraction system (HES) to light-water reactors co-located with hydrogen production facilities. The report expands the hazards assessments to include other industrial facilities: an oil refinery, a methanol plant, a synthetic fuel (synfuel) plant, the production of synthetic gas (syngas) as part of the methanol and synfuel plants, and wood pulp and paper mills. All these facilities are specified through industrial process and requirements research performed by national laboratories, universities, and interaction with industry. Many of the processes used in this report are pre-conceptual designs to use for decarbonization of the current technology facilities. A process of failure modes and effects analysis (what can go wrong) and accidentology (what has historically gone wrong) was used to determine the hazards presented to the NPP by the addition of the HES and the industrial customer. Chemical properties of feedstocks and products are summarized as part of the hazards assessment. Example analysis procedures are provided for each of the hazard types identified. These deterministic analyses can be used to assess adherence to licensing criteria. They can also be used to meet other safety goals like protection of the public, workers, or industrial facility equipment. The probabilistic analysis consisted of three sizes of HESs modeled in a PRA to assess the impact on the initiating events (IE) and results of the PRA. The PRA results conclude that the resulting increases in IE frequencies are below the limits required for small changes to existing NPPs under 10 CFR 50.59.

08 HYDROGEN↗

NASA NTRS1983

Docking of a rigid spacecraft with unrestrained orbiting flexible structure

A methodology for producing simulations of the docking of a rigid spacecraft with any unrestrained flexible structure was studied. A detailed algorithm for the simulation of the docking of a rigid body with a nonuniform unrestrained beam was sought. The values acquired during docking by the variables characterizing the motions of the rigid body and the unrestrained beam were sought.

Kane, T. R.↗

NASA NTRS1986

The LATDYN user's manual

The LATDYN User's Manual presents the capabilities and instructions for the LATDYN (Large Angle Transient DYNamics) computer program. The LATDYN program is a tool for analyzing the controlled or uncontrolled dynamic transient behavior of interconnected deformable multi-body systems which can undergo large angular motions of each body relative other bodies. The program accommodates large structural deformation as well as large rigid body rotations and is applicable, but not limited to, the following areas: (1) development of large flexible space structures; (2) slewing of large space structure components; (3) mechanisms with rigid or elastic components; and (4) robotic manipulations of beam members. Presently the program is limited to two dimensional problems, but in many cases, three dimensional problems can be exactly or approximately reduced to two dimensions. The program uses convected finite elements to affect the large angular motions involved in the analysis. General geometry is permitted. Detailed user input and output specifications are provided and discussed with example runstreams. To date, LATDYN has been configured for CDC/NOS and DEC VAX/VMS machines. All coding is in ANSII-77 FORTRAN. Detailed instructions regarding interfaces with particular computer operating systems and file structures are provided.

Housner, J. M.↗

NASA NTRS1985

Nonlinear Dynamic Analysis of Deploying Flexible Space Booms

A fundamental investigation of the planar deployment and lock-up of two flexible boom type appendages which have attached tip masses and are connected to a central rigid body through a rotational spring is presented. Nondimensional parameters are identified and it is shown that, in general, the solution depends only on two mass ratios and one nondimensional stiffness parameter. Results are presented for boom tip deflections, deployment time and root moments at lock-up. A threshold value of the nondimensional stiffness parameter is identified beyond which boom deflections become large. Also, a thorough examination of the effect of nonlinear terms in the equations governing the deployment phase is performed. Nonlinear terms in the deployment equations due to kinematics and structural deformation are required to predict more accurately boom deflections, but retention of an inconsistent set of nonlinear terms leads to erroneous results. In particular, retaining nonlinear kinematic terms while neglecting nonlinear structural terms can produce inaccurate results even below the threshold stiffness value.

Mcgowan, P. E.↗

NASA NTRS1989

Controlled multibody dynamics simulation for large space structures

Multibody dynamics discipline, and dynamic simulation in control structure interaction (CSI) design are discussed. The use, capabilities, and architecture of the Large Angle Transient Dynamics (LATDYN) code as a simulation tool are explained. A generic joint body with various types of hinge connections; finite element and element coordinate systems; results of a flexible beam spin-up on a plane; mini-mast deployment; space crane and robotic slewing manipulations; a potential CSI test article; and multibody benchmark experiments are also described.

Housner, J. M.↗

NASA NTRS1992

Slew maneuvers of Spacecraft Control Laboratory Experiment (SCOLE)

This is the final report on the dynamics and control of slew maneuvers of the Spacecraft Control Laboratory Experiment (SCOLE) test facility. The report documents the basic dynamical equation derivations for an arbitrary large angle slew maneuver as well as the basic decentralized slew maneuver control algorithm. The set of dynamical equations incorporate rigid body slew maneuver and three dimensional vibrations of the complete assembly comprising the rigid shuttle, the flexible beam, and the reflector with an offset mass. The analysis also includes kinematic nonlinearities of the entire assembly during the maneuver and the dynamics of the interactions between the rigid shuttle and the flexible appendage. The equations are simplified and evaluated numerically to include the first ten flexible modes to yield a model for designing control systems to perform slew maneuvers. The control problem incorporates the nonlinear dynamical equations and is expressed in terms of a two point boundary value problem.

Kakad, Yogendra P.↗

NASA NTRS2010

Method and apparatus for air-coupled transducer

An air-coupled transducer includes a ultrasonic transducer body having a radiation end with a backing fixture at the radiation end. There is a flexible backplate conformingly fit to the backing fixture and a thin membrane (preferably a metallized polymer) conformingly fit to the flexible backplate. In one embodiment, the backing fixture is spherically curved and the flexible backplate is spherically curved. The flexible backplate is preferably patterned with pits or depressions.

Song, Junho↗

NASA NTRS2022

Design and Development of High-Performance Imaging Lidars for Extreme Radiation Environments of Europa

To enable safe landing on unknown terrain, such as Europa, JPL has been developing two next-generation dual-mode lidars that can provide long range altimetry as well as dense 3D mapping in real-time during landing. In this paper, we discuss the overall concept, development strategy and report on the detailed progress of the lidar development. Besides, the use for Europa, the flexible design and reconfigurability of lidars allow for a wide range of operation on other planetary bodies.

Machan, Roman↗

NASA NTRS1991

Attitude control compensator for flexible spacecraft

An attitude control loop for a spacecraft uses a proportional-integral-derivative (PID) controller for control about an axis. The spacecraft body has at least a primary mechanical resonance. The attitude sensors are collocated, or both on the rigid portion of the spacecraft. The flexure attributable to the resonance may result in instability of the system. A compensator for the control loop has an amplitude response which includes a component which rolls off beginning at frequencies below the resonance, and which also includes a component having a notch at a notch frequency somewhat below the resonant frequency. The phase response of the compensator tends toward zero at low frequencies, and tends toward -180.degree. as frequency increases toward the notch frequency. At frequencies above the notch frequency, the phase decreases from +180.degree., becoming more negative, and tending toward -90.degree. at frequencies far above the resonance frequency. Near the resonance frequency, the compensator phase is near zero.

Goodzeit, Neil E.↗

DOE OSTI2023

Development of an interatomic potential for the W–Ta system

A physics-inspired, data-driven interatomic potential framework for multi-element system is presented. This potential is based on the generalization of the embedded atom method potential and systematically incorporates two-, three- and many-body effects. Different atomic environments are described by atom-centered Gaussian basis sets which provides sufficient flexibility to capture diverse atomic environments and allows for easy optimization of the free parameters. An interatomic potential model for the tungsten–tantalum (W–Ta) system is developed using this framework by training on data from ab initio density functional theory (DFT) calculations. The potential is thoroughly tested at various compositions by comparing bulk and defect properties from experimental and DFT data. It is shown that the potential predicts the elastic constants, defect properties, such as vacancy and interstitial formation energies, core structures of dislocations, and melting points for both pure and tantalum and tungsten with an accuracy comparable to other single element machine learning based potentials. In conclusion, the potential model is used to investigate the formation energies of ordered alloys and vacancy formation energies for chemically random W–Ta alloys.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

GPAW: An open Python package for electronic structure calculations

We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wave-function representations, namely real-space grids, plane waves, and numerical atomic orbitals. The three representations are complementary and mutually independent and can be connected by transformations via the real-space grid. This multi-basis feature renders GPAW highly versatile and unique among similar codes. By virtue of its modular structure, the GPAW code constitutes an ideal platform for the implementation of new features and methodologies. Moreover, it is well integrated with the Atomic Simulation Environment (ASE), providing a flexible and dynamic user interface. In addition to ground-state DFT calculations, GPAW supports many-body GW band structures, optical excitations from the Bethe–Salpeter Equation, variational calculations of excited states in molecules and solids via direct optimization, and real-time propagation of the Kohn–Sham equations within time-dependent DFT. A range of more advanced methods to describe magnetic excitations and non-collinear magnetism in solids are also now available. In addition, GPAW can calculate non-linear optical tensors of solids, charged crystal point defects, and much more. Recently, support for graphics processing unit (GPU) acceleration has been achieved with minor modifications to the GPAW code thanks to the CuPy library. We end the review with an outlook, describing some future plans for GPAW.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1991

Dynamic dissipative compensator design for large space structures

Control system design is considered for attitude control and vibration suppression of flexible space structures. The problem addressed is that of controlling both the zero-frequency rigid-body modes and the elastic modes. Model-based compensators, which employ observers tuned to the plant parameters, are first investigated. Such compensators are shown to generally exhibit high sensitivity to the knowledge of the parameters, especially the elastic mode frequencies. To overcome this problem a class of dynamic dissipative compensators is next proposed, which robustly stabilize the plant in the presence of unmodeled dynamics and parametric uncertainties. An analytical proof of robust stability is given, and a method of implementing the controller as a strictly proper compensator is given. Methods of designing such controllers to obtain optimal performance and robust stability are presented. Numerical and experimental results of application of the methods are presented, which indicate that dynamic dissipative controllers can simultaneously provide excellent performance and robustness.

Joshi, S. M.↗

NASA NTRS1996

Charged body-plasma interaction research laboratory for the International Space Station

An experiment is proposed for the provision of a fundamental plasma physics facility onboard the International Space Station (ISS) for the investigation of the plasma processes governing the electron current collection processes on a charged electrode. The facility will allow the pre-sheath and sheath physics of a positively biased body to be investigated. These processes are important to the consideration of the use of electrodynamic tether lines for practical applications such as for electrical power generation and to the understanding of the physics of space plasma. A deployment mechanism is required to deploy the charged body to a distance of several 100 m from the space station. The possible solutions are a flexible boom or a short tether line.

Lebreton, Jean-Pierre↗

NASA NTRS2006

Development of a Countermeasure to Enhance Postflight Locomotor Adaptability

Astronauts returning from space flight experience locomotor dysfunction following their return to Earth. Our laboratory is currently developing a gait adaptability training program that is designed to facilitate recovery of locomotor function following a return to a gravitational environment. The training program exploits the ability of the sensorimotor system to generalize from exposure to multiple adaptive challenges during training so that the gait control system essentially learns to learn and therefore can reorganize more rapidly when faced with a novel adaptive challenge. We have previously confirmed that subjects participating in adaptive generalization training programs using a variety of visuomotor distortions can enhance their ability to adapt to a novel sensorimotor environment. Importantly, this increased adaptability was retained even one month after completion of the training period. Adaptive generalization has been observed in a variety of other tasks requiring sensorimotor transformations including manual control tasks and reaching (Bock et al., 2001, Seidler, 2003) and obstacle avoidance during walking (Lam and Dietz, 2004). Taken together, the evidence suggests that a training regimen exposing crewmembers to variation in locomotor conditions, with repeated transitions among states, may enhance their ability to learn how to reassemble appropriate locomotor patterns upon return from microgravity. We believe exposure to this type of training will extend crewmembers locomotor behavioral repertoires, facilitating the return of functional mobility after long duration space flight. Our proposed training protocol will compel subjects to develop new behavioral solutions under varying sensorimotor demands. Over time subjects will learn to create appropriate locomotor solution more rapidly enabling acquisition of mobility sooner after long-duration space flight. Our laboratory is currently developing adaptive generalization training procedures and the associated flight hardware to implement such a training program during regular inflight treadmill operations. A visual display system will provide variation in visual flow patterns during treadmill exercise. Crewmembers will be exposed to a virtual scene that can translate and rotate in six-degrees-of freedom during their regular treadmill exercise period. Associated ground based studies are focused on determining optimal combinations of sensory manipulations (visual flow, body loading and support surface variation) and training schedules that will produce the greatest potential for adaptive flexibility in gait function during exposure to challenging and novel environments. An overview of our progress in these areas will be discussed during the presentation.

Bloomberg, Jacob J.↗