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DOE OSTI2022

Improved Cross Section Generation Capability of Griffin in FY22

The Griffin code is a Multiphysics Object-Oriented Simulation Environment (MOOSE) based reactor multiphysics analysis application jointly developed by Idaho National Laboratory and Argonne National Laboratory. The code includes a variety of deterministic steady-state transport solvers for fixed source, k-eigenvalue, adjoint, and subcritical multiplication as well as transient solvers for spatial dynamics with the improved quasi-static method. Griffin uses cross section data in the ISOXML format generated from external deterministic or Monte Carlo cross section generation codes. In recent years, the MC 2 -3 modules have been added to Griffin for fast reactor cross section generation, and the self-shielding application programming interface (SSAPI) was implemented in the ISOXML module for thermal reactor cross section generation. The on-the-fly slowing down method and double-heterogeneity treatment have been implemented to SSAPI and verified against particulate fuel-bearing graphite-moderated thermal reactor problems with high accuracy. This year, work has been focused on improving the cross section generation capability of ISOXML and streamlining the cross section generation procedures. In addition, the form function data were added to ISOXML in order to support the pin power reconstruction capability that was newly implemented in Griffin in this fiscal year. To facilitate the cross section generation using MC 2 -3 and SSAPI in Griffin, the cross section generation workflows have been set up for both fast and thermal spectrum reactors. The MOOSE action system tool was devised for fast spectrum problems, and the MOOSE stochastic tool was adopted to the branch calculation procedure for thermal spectrum problems. Meanwhile, to ensure the accuracy of group-constants, the thermal up-scattering kernel calculator accounting for resonance scattering was implemented in ISOXML, demonstrating the accurate computation of a Doppler-broadened scattering kernel of any Legendre order within a reasonable timescale. Other aspects of ISOXML, such as deletion solver and data, documentation, ISOXML file management, and the interface for Mixture, were improved as well.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1987

Use of model-based qualitative icons and adaptive windows in workstations for supervisory control systems

The effectiveness of an operator interface using qualitative icons and dynamic windows designed and controlled by means of an operator function model is demonstrated, and the simulation system, the Georgia Tech-Multisatellite Operations Control Center, is described. Qualitative icons are used to integrate low-level quantitative data into high-level qualitative error detection mechanisms, and window technology is used for the simultaneous display of multiple data sources that reflect different aspects of the system state. Based on eleven experimental measures, the workstation incorporating the model-based qualitative icons and dynamic operator function window sets was found to perform better than the conventional workstation.

Mitchell, Christine M.↗

DOE OSTI2025

Computational Fluid Dynamics Simulations of Glass Vitrification Refractory Coupon Tests

The Waste Treatment and Immobilization Plant (WTP) at the Hanford site is nearing the start of the Direct-Feed Low-Activity Waste (DFLAW) operations. DFLAW is destined to convert a pretreated low activity waste portion of the 56 million gallons of tank waste into a stable solid glass. In the subsequent decade completion of the high-level waste (HLW) facility is anticipated. Sustained operational missions of both LAW and HLW melter facilities are expected over multiple decades. In high-temperature glass melters, the refractory lining corrodes over time, which could potentially be an issue for longer term operations, this refractory corrosion is higher at the level of the glass-air interface due to surface tension driven flow. The glass viscosity, melt pool temperature, and glass chemical composition can impact the rate at which the refractory corrodes. This rate is important to quantify for the various waste glasses to be produced at the WTP since the integrity of the refractory should not be a limiting factor affecting the lifetime of the melter. To this end, a series of glasses representative of the first batches of waste glass produced by the WTP will be melted in small-scale crucibles with Monofrax® K-3 coupons inserted. The corrosion of the K-3 will be measured in the melt and at the meltline (or neckline). A model for the corrosion rate will be constructed and implemented into a previously developed framework for a computational fluid dynamics (CFD) model of the full-scale WTP. To assist with experimental design and validate the implementation of the model in the full-scale melter, CFD simulations of the small-scale crucible tests were performed. The bubbling that occurs in the small-scale crucible is initially validated here with a model that uses silicone oil at room temperature. The viscosity of the oil ranges from 1 to 100 Pa•s, which corresponds to operating glass pool temperatures near 1150 °C down to idling temperatures near 950 °C. The simulation results show good agreement with the bubble sizes that form during experiments. CFD modeling of the crucible setup was used to determine bubbling characteristics to match the range of near-wall velocities expected in the full-scale WTP. This study presents the initial CFD modeling results, corrosion testing plan, and some preliminary corrosion samples with an outline for the next steps for the development of the corrosion model.

Abboud, Alexander W. [Idaho National Lab]↗

DOE OSTI2021

Operator learning for predicting multiscale bubble growth dynamics

We report simulating and predicting multiscale problems that couple multiple physics and dynamics across many orders of spatiotemporal scales is a great challenge that has not been investigated systematically by deep neural networks (DNNs). Herein, we develop a framework based on operator regression, the so-called deep operator network (DeepONet), with the long-term objective to simplify multiscale modeling by avoiding the fragile and time-consuming “hand-shaking” interface algorithms for stitching together heterogeneous descriptions of multiscale phenomena. To this end, as a first step, we investigate if a DeepONet can learn the dynamics of different scale regimes, one at the deterministic macroscale and the other at the stochastic microscale regime with inherent thermal fluctuations. Specifically, we test the effectiveness and accuracy of the DeepONet in predicting multirate bubble growth dynamics, which is described by a Rayleigh–Plesset (R–P) equation at the macroscale and modeled as a stochastic nucleation and cavitation process at the microscale by dissipative particle dynamics (DPD). First, we generate data using the R–P equation for multirate bubble growth dynamics caused by randomly time-varying liquid pressures drawn from Gaussian random fields (GRFs). Our results show that properly trained DeepONets can accurately predict the macroscale bubble growth dynamics and can outperform long short-term memory networks. We also demonstrate that the DeepONet can extrapolate accurately outside the input distribution using only very few new measurements. Subsequently, we train the DeepONet with DPD data corresponding to stochastic bubble growth dynamics. Although the DPD data are noisy and we only collect sparse data points on the trajectories, the trained DeepONet model is able to predict accurately the mean bubble dynamics for time-varying GRF pressures. Taken together, our findings demonstrate that DeepONets can be employed to unify the macroscale and microscale models of the multirate bubble growth problem, hence providing new insight into the role of operator regression via DNNs in tackling realistic multiscale problems and in simplifying modeling with heterogeneous descriptions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Scalable Cloning on Large-Scale GPU Platforms with Application to Time-Stepped Simulations on Grids

Cloning is a technique to efficiently simulate a tree of multiple what-if scenarios that are unraveled during the course of a base simulation. However, cloned execution is highly challenging to realize on large, distributed memory computing platforms, due to the dynamic nature of the computational load across clones, and due to the complex dependencies spanning the clone tree. In this paper, we present the conceptual simulation framework, algorithmic foundations, and runtime interface of CloneX, a new system we designed for scalable simulation cloning. It efficiently and dynamically creates whole logical copies of a dynamic tree of simulations across a large parallel system without full physical duplication of computation and memory. The performance of a prototype implementation executed on up to 1,024 graphical processing units of a supercomputing system has been evaluated with three benchmarks—heat diffusion, forest fire, and disease propagation models—delivering a speed up of over two orders of magnitude compared to replicated runs. Finally, the results demonstrate a significantly faster and scalable way to execute many what-if scenario ensembles of large simulations via cloning using the CloneX interface.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Multistage nucleation pathway in LiF molten salt mirrors the crystal–melt interface structure

Despite over a century of studies, fundamental questions remain about the processes governing crystal nucleation from melts or solutions. Research over the past three decades has presented mounting evidence for kinetic pathways of crystal nucleation that are more complex than envisioned by the simplest forms of classical theory. Such observations have been presented for colloidal and elemental systems with covalent and metallic bonding. Despite the technological and geochemical importance of molten salts, similar studies for these ionically bonded systems are currently lacking. Here we develop a machine learning interatomic potential for a model ionic system: LiF. The potential features quantum-level accuracy for both liquid and multiple solid polymorphs over wide temperature and pressure ranges and accurately reproduces experimentally measured properties. Thanks to the efficiency of the potential, which enables microsecond-scale molecular dynamics simulations, induction times for nucleation of LiF solids from their melts are computed over a range of undercoolings. With the aid of a set of robust local order parameters established here, the simulations reveal that homogeneous crystal nucleation in undercooled melts preferentially initiates from liquid regions showing slow dynamics and high bond orientational order simultaneously, and the second-shell order of both precritical nuclei and the surface of postcritical nuclei is dominated by hexagonal close packing and body-centered cubic local structure, even though the nucleus core is dominated by face-centered cubic structure corresponding to the stable rocksalt crystal structure. Finally, we establish a connection between the crystallization pathway and the equilibrium crystal-melt interface structure.

Applied Physical Sciences↗

DOE OSTI2021

Code interoperability extends the scope of quantum simulations

The functionality of many materials is critically dependent on the integration of dissimilar components and on the interfaces that arise between them. The description of such heterogeneous components requires the development and deployment of first principles methods, coupled to appropriate dynamical descriptions of matter and advanced sampling techniques, in order to capture all the relevant length and time scales of importance to the materials’ performance. It is thus essential to build simple, streamlined computational schemes for the prediction and design of multiple properties of broad classes of materials, by developing interoperable codes which can be efficiently coupled to each other to perform complex tasks. We discuss the use of interoperable codes to simulate the structural and spectroscopic characterization of materials, including chemical reactions for catalysis, the description of defects for quantum information science, and heat and charge transport.

36 MATERIALS SCIENCE↗

NASA NTRS1997

A Candidate Wake Vortex Strength Definition for Application to the NASA Aircraft Vortex Spacing System (AVOSS)

A significant effort is underway at NASA Langley to develop a system to provide dynamical aircraft wake vortex spacing criteria to Air Traffic Control (ATC). The system under development, the Aircraft Vortex Spacing System (AVOSS), combines the inputs of multiple subsystems to provide separation matrices with sufficient stability for use by ATC and sufficient monitoring to ensure safety. The subsystems include a meteorological subsystem, a wake behavior prediction subsystem, a wake sensor subsystem, and system integration and ATC interfaces. The proposed AVOSS is capable of using two factors, singly or in combination, for reducing in-trail spacing. These factors are wake vortex motion out of a predefined approach corridor and wake decay below a strength that is acceptable for encounter. Although basic research into the wake phenomena has historically used wake total circulation as a strength parameter, there is a requirement for a more specific strength definition that may be applied across multiple disciplines and teams to produce a real-time, automated system. This paper presents some of the limitations of previous applications of circulation to aircraft wake observations and describes the results of a preliminary effort to bound a spacing system strength definition.

Hinton, David A.↗

DOE OSTI2019

The laser shock station in the dynamic compression sector. I

The Laser Shock Station in the Dynamic Compression Sector [Advanced Photon Source (APS), Argonne National Laboratory] links a laser-driven shock compression platform with high energy x-ray pulses from the APS to achieve in-situ, time-resolved x-ray measurements (diffraction and imaging) in materials subjected to well-characterized, high stress, short duration planar shock waves. Additionally, the combination of this station and the other DCS experimental stations provides a unique and versatile experimental facility to study condensed state phenomena by undertaking real-time, multi-scale measurements in materials subjected to a wide range of shock amplitudes (to above ~350 GPa) and time-durations (~10 ns to 1 μs). The Laser Shock Station uses a 100 joule, 5-17 ns, 351 nm frequency tripled Nd:glass laser with programmable pulse shaping and focal profile smoothing for maximum precision. The laser is capable of a shot every 30 minutes. The interaction chamber contains multiple ports for simultaneous diagnostics, a sample holder that allows sequential exposure for 14 samples without breaking vacuum, the capability to vary the angle between the x-ray beam and laser beam by 135°, and the ability to translate to select one of two types of x-ray beams. X-ray data can be taken with a temporal resolution of ~90 psec. Highly reproducible, planar shocks can be propagated in samples to undertake precise and well-characterized experiments. In a series of ten shots, the absolute variation in the time the shock breaks out at the back of the sample is less than 500ps and the variation in peak particle velocity at the sample/window interface is 4.3%. Lastly, this paper describes the entire DCS Laser Shock Station, including sample fabrication and diagnostics, as well as representative experimental results from shock compressed tantalum to demonstrate the excellent quality of x-ray diffraction data in solid tantalum and to establish the stress for tantalum melting.

47 OTHER INSTRUMENTATION↗

NASA NTRS1989

The KALI multi-arm robot programming and control environment

The KALI distributed robot programming and control environment is described within the context of its use in the Jet Propulsion Laboratory (JPL) telerobot project. The purpose of KALI is to provide a flexible robot programming and control environment for coordinated multi-arm robots. Flexibility, both in hardware configuration and software, is desired so that it can be easily modified to test various concepts in robot programming and control, e.g., multi-arm control, force control, sensor integration, teleoperation, and shared control. In the programming environment, user programs written in the C programming language describe trajectories for multiple coordinated manipulators with the aid of KALI function libraries. A system of multiple coordinated manipulators is considered within the programming environment as one motion system. The user plans the trajectory of one controlled Cartesian frame associated with a motion system and describes the positions of the manipulators with respect to that frame. Smooth Cartesian trajectories are achieved through a blending of successive path segments. The manipulator and load dynamics are considered during trajectory generation so that given interface force limits are not exceeded.

Backes, Paul↗

NASA NTRS1990

Work/control stations in Space Station weightlessness

An ergonomic integration of controls, displays, and associated interfaces with an operator, whose body geometry and dynamics may be altered by the state of weightlessness, is noted to rank in importance with the optimal positioning of controls relative to the layout and architecture of 'body-ported' work/control stations applicable to the NASA Space Station Freedom. A long-term solution to this complex design problem is envisioned to encompass the following features: multiple imaging, virtual optics, screen displays controlled by a keyboard ergonomically designed for weightlessness, cursor control, a CCTV camera, and a hand-controller featuring 'no-grip' vernier/tactile positioning. This controller frees all fingers for multiple-switch actuations, while retaining index/register determination with the hand controller. A single architectural point attachment/restraint may be used which requires no residual muscle tension in either brief or prolonged operation.

Willits, Charles↗

NASA NTRS2003

High-Speed Recording of Test Data on Hard Disks

Disk Recording System (DRS) is a systems-integration computer program for a direct-to-disk (DTD) high-speed data acquisition system (HDAS) that records rocket-engine test data. The HDAS consists partly of equipment originally designed for recording the data on tapes. The tape recorders were replaced with hard-disk drives, necessitating the development of DRS to provide an operating environment that ties two computers, a set of five DTD recorders, and signal-processing circuits from the original tape-recording version of the HDAS into one working system. DRS includes three subsystems: (1) one that generates a graphical user interface (GUI), on one of the computers, that serves as a main control panel; (2) one that generates a GUI, on the other computer, that serves as a remote control panel; and (3) a data-processing subsystem that performs tasks on the DTD recorders according to instructions sent from the main control panel. The software affords capabilities for dynamic configuration to record single or multiple channels from a remote source, remote starting and stopping of the recorders, indexing to prevent overwriting of data, and production of filtered frequency data from an original time-series data file.

Lagarde, Paul M., Jr.↗

DOE OSTI2017

Assembling Multiple Models Within the RAVEN Framework

RAVEN (Risk Analysis Virtual Environment) is an INL-developed software tool that can be used to identify and increase the safety margin in complex systems. As a generic software framework, RAVEN is designed to perform parametric and probabilistic analysis based on the response of complex system codes. RAVEN is capable of investigating the system response as well as the input space using Monte Carlo, Grid, or Latin Hyper Cube sampling schemes, but its strength is focused toward system feature discovery, such as limit surfaces, separating regions of the input space leading to system failure, using dynamic supervised learning techniques. RAVEN is currently able to construct multi-targets Reduced Order Models (ROMs), which are aimed to represent the response of a system (in a fixed configuration) for multiple Figures of Merits (FOMs) and time-dependent ROMs. These capabilities represent the initial steps for a larger implementation about the interaction of multiple models. In fact, in several cases, multiple models need to interface with each other since the initial conditions of one are dependent on the outcomes of another. To better understand the problem that here is solved, it is useful to consider a simple example: The following problem is considered: a weather forecast simulation code 'a' is used to compute the external (i.e. ambient) temperature in a certain location. A second model 'b' is inquired to compute the average temperature in a room having as boundary condition, among several others, the external ambient temperature. The response of the model 'b' depends on the outcome of the model 'a'. The reported example is only aimed to illustrate the reason why the creation of a framework to make interact different models is a key development for the advancement of RAVEN as a comprehensive calculation flow driver. Before reporting how the ensemble-models have been implemented, it is necessary to briefly describe the representative Model 'entities' that are available in RAVEN.

42 ENGINEERING↗

NASA NTRS2018

Flight Plasma Diagnostics for High-Power, Solar-Electric Deep-Space Spacecraft

NASA's Asteroid Redirect Robotic Mission (ARRM) project plans included a set of plasma and space environment instruments, the Plasma Diagnostic Package (PDP), to fulfill ARRM requirements for technology extensibility to future missions. The PDP objectives were divided into the classes of 1) Plasma thruster dynamics, 2) Solar array-specific environmental effects, 3) Plasma environmental spacecraft effects, and 4) Energetic particle spacecraft environment. A reference design approach and interface requirements for ARRM's PDP was generated by the PDP team at JPL and GRC. The reference design consisted of redundant single-string avionics located on the ARRM spacecraft bus as well as solar array, driving and processing signals from multiple copies of several types of plasma, effects, and environments sensors distributed over the spacecraft and array. The reference design sensor types were derived in part from sensors previously developed for USAF Research Laboratory (AFRL) plasma effects campaigns such as those aboard TacSat-2 in 2007 and AEHF-2 in 2012.

Johnson, Lee↗

NASA NTRS2018

Flight Plasma Diagnostics for High-Power, Solar-Electric Deep-Space Spacecraft

NASA’s Asteroid Redirect Robotic Mission (ARRM) mission concept plans included a set of plasma and space environment instruments, the Plasma Diagnostic Package (PDP), to fulfill ARRM requirements for technology extensibility to future missions. The PDP objectives were divided into the classes of 1) Plasma thruster dynamics, 2) Solar array-specific environmental effects, 3) Plasma environmental spacecraft effects, and 4) Energetic particle spacecraft environment. A reference design approach and interface requirements for ARRM’s PDP was generated by the PDP team at JPL and GRC. The reference design consisted of redundant single-string avionics located on the ARRM spacecraft bus as well as solar array, driving and processing signals from multiple copies of several types of plasma, effects, and environments sensors distributed over the spacecraft and array. The reference design sensor types were derived in part from sensors previously developed for USAF Research Laboratory (AFRL) plasma effects campaigns such as those aboard TacSat-2 in 2007 and AEHF-2 in 2012. ARRM project leadership also encouraged the PDP team to convene a team of topical subject matter experts from across the country to review and confirm the reference design and to consider effective alternatives and/or enhancements to the reference design. This activity was proposed and accepted as an interactive, informal JPL “A-team” study and a cadre of 25 participants gathered in early 2017 for discussions. The outcome of the two-day A-team study was that the PDP reference design would allow the most important induced-environment unknowns to be measured in the appropriate space environment. Another outcome addressed technology developments of new or improved space plasma environmental sensors. The A-team study concluded that selected developments would lead to improved measurements that could efficiently provide important and otherwise unavailable information about plasma thruster operation in the space environment as well as the plasma induced spacecraft environment. Specifically, the A-team group recommended greater sensor diversity, by inclusion of deployed sensor capabilities in the thruster plume, or by occasional gimbaling of the thruster(s) toward the sensor arrays. The A-team also recommended developing high-speed probes, optical plasma probes, energy selective probes, and direct erosion/deposition sensors, among others; and recommended the inclusion of cameras as well as, since ARRM was to be recovered in cis-lunar orbit by a crewed mission, astronaut assessments of thruster induced environments and collection of sample coupons. Overall, the PDP A-team study provided a clear, consensus supported validation of the reference design PDP approach and pointed out important directions for future flight plasma sensor development.

Choi, Maria↗

DOE OSTI2015

Performance Evaluation of an Intelligent Sensor Platform for Radiation Monitoring Applications

Accurate, rugged, and reliable radiation detection systems are important for area and environmental monitoring applications. The desire for spectroscopic capability has increased in monitoring aspects of the nuclear fuel cycle to provide fast characterization of the radiation profile of a situation, such as the planned or unplanned release of material. The reduction or elimination of having to conduct sampling for laboratory analysis can result in significant cost savings for an industry, government agency, or regulatory body. A new system, comprised of a NaI:Tl scintillator and a G-M tube, has been designed and tested, taking into account the following end-user requirements: ease-of-use, capability to network and supervise multiple units, compact form factor, low power consumption, versatility, and stability. The detector sizes were selected to accommodate a dose rate up to 1 Sv/hr. Several algorithms and analysis routines have been developed to incorporate these key needs without sacrificing on accuracy, dynamic range, nuclide identification, and sensitivity. This presentation will introduce the major hardware and software components of the platform, as well as the user interface and data analysis workflow. Key features of the hardware include an environmentally robust housing, low power signal processing electronics, patented LED-based gain stabilization, and an embedded processor for unattended instrument management and data analysis. New and improved algorithms for determining scintillator gamma dose rates, total integrated dose, and nuclide identification will be introduced. The two detector elements were modeled with MCNP and validated experimentally. The results of the radiological testing shall be presented including energy resolution, throughput, dose response, and minimum detectable activities. The dose response has been evaluated in simulations and with measurements to ensure accurate response with respect to energy spectrum of the dose field and direction of the incident radiation. Spectroscopy evaluations, such as nuclide detection probability and false alarm rates, were performed and comparisons to existing algorithms shall also be presented. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Structural and Dynamical Roles of Bound Polymer Chains in Rubber Reinforcement

The addition of nanofillers to rubber matrices is a powerful route to improve the mechanical properties. Here, we focus on a molecular understanding of basic mechanisms that are important for the reinforcement in rubbers. The key role in this process is ascribed to bound rubber (BR) that engages with the matrix as well as with adjacent nanofillers. To date, this understanding has been impeded by the lack of experimental tools to directly probe the BR chains buried in a polymer matrix composed of the same polymer. To tackle this challenge, we combine neutron scattering/spectroscopy techniques with isotope-labeling and molecular dynamics simulations. The system is a simplified carbon-black-filled polybutadiene. The combined experimental and computational results provide new insights into the local structural and dynamical heterogeneities of BR chains and their interactions with the matrix polymer, highlighting (i) the structural partition of the bound chains into three components (i.e., trains, loops, and tails) and their fractions; (ii) their dynamical hierarchies, i.e., the trains that remain immobile on the filler surface, the loops that are fairly large and hence allow the interdigitation of matrix chains, and the tails with their unique characteristics to reach far out into the matrix and entangle with matrix chains. These multiple roles of the constituent components of the BR chains promote the formation of a well-developed adhesive polymer–filler interface, enhancing the elastic property of a filled rubber. Finally, the comprehensive understanding derived and validated by the model rubber will be translatable to many other polymer nanocomposites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Asymmetric collapse by dissolution or melting in a uniform flow

An advection-diffusion-limited dissolution model of an object being eroded by a two-dimensional potential flow is presented. By taking advantage of the conformal invariance of the model, a numerical method is introduced that tracks the evolution of the object boundary in terms of a time-dependent Laurent series. Simulations of a variety of dissolving objects are shown, which shrink and collapse to a single point in finite time. The simulations reveal a surprising exact relationship, whereby the collapse point is the root of a non-Analytic function given in terms of the flow velocity and the Laurent series coefficients describing the initial shape. This result is subsequently derived using residue calculus. The structure of the non-Analytic function is examined for three different test cases, and a practical approach to determine the collapse point using a generalized Newton-Raphson root-finding algorithm is outlined. These examples also illustrate the possibility that the model breaks down in finite time prior to complete collapse, due to a topological singularity, as the dissolving boundary overlaps itself rather than breaking up into multiple domains (analogous to droplet pinch-off in fluid mechanics). In conclusion, the model raises fundamental mathematical questions about broken symmetries in finite-Time singularities of both continuous and stochastic dynamical systems.

42 ENGINEERING↗