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DOE OSTI2024

Advanced fuel fusion, phase space engineering, and structure-preserving geometric algorithms

Non-thermal advanced fuel fusion trades the requirement of a large amount of recirculating tritium in the system for that of large recirculating power. Phase space engineering technologies utilizing externally injected electromagnetic fields can be applied to meet the challenge of maintaining non-thermal particle distributions at a reasonable cost. The physical processes of the phase space engineering are studied from a theoretical and algorithmic perspective. It is emphasized that the operational space of phase space engineering is limited by the underpinning symplectic dynamics of charged particles. The phase space incompressibility according to the Liouville theorem is just one of many constraints, and Gromov's non-squeezing theorem determines the minimum footprint of the charged particles on every conjugate phase space plane. In this sense and level of sophistication, the mathematical abstraction of phase space engineering is symplectic topology. To simulate the processes of phase space engineering, such as the Maxwell demon and electromagnetic energy extraction, and to accurately calculate the minimum footprints of charged particles, recently developed structure-preserving geometric algorithms can be used. The family of algorithms conserves exactly, on discretized spacetime, symplecticity and thus incompressibility, non-squeezability, and symplectic capacities. The algorithms apply to the dynamics of charged particles under the influence of external electromagnetic fields as well as the charged particle–electromagnetic field system governed by the Vlasov–Maxwell equations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRSDate not supplied

Geometric Sensitivity of Residual Fields in Metal Additive Manufacturing

The sensitivity of geometrical parameters on the residual stress and distortion as computed by a metal additive manufacturing simulation is presented. A nozzle-like geometry was chosen with its length, wall thickness, and outer radius varied. A Latin hypercube sampling of 300 specimens produced the combinations of the geometrical parameters. Full thermomechanical simulations predicted the residual fields. Statistical analysis including regression curves shows that there is a strong correlation between these residual fields and the geometry, hinting that it may be possible to predictably influence the residual displacements and residual stresses by varying the overall geometry.

Multiscale Modeling↗

DOE OSTI2024

Frequency-domain computing using nonlinear acoustic-wave device on lithium niobate

Abstract Multiply-accumulation are crucial computing operations in signal processing, numerical simulations, and machine learning. In recent years, optical analog approaches have demonstrated higher computing performance and better power efficiency than their digital counterparts. However, analog computing chips usually need large areas and complex structures for parallel computing, as a single device element only executes one computing operation at a single time. Here, we demonstrate frequency-domain computing using the nonlinear acoustic-wave devices on lithium niobate, featuring a normalized external second-harmonic generation conversion efficiency of ~ 5.7 × 10-4 W-1. The second-order sum-frequency nonlinear process of lithium niobate enables multiplication of inputs encoded in the frequency domain. Compared to the analog schemes, our device features a notably simpler design, and nanofabrication requires only one lift-off. Using a single acoustic-wave device within an area of 0.03 mm2, we can simultaneously conduct over 130,000 multiply-accumulation operations. Our acoustic-wave device shows applications in real and complex vector convolutions and image processing. This demonstration sets the stage for experimental realizations into frequency-domain integrated nonlinear acoustic computing systems, potentially shaping future developments in acoustic neural networks and quantum computing.

chai, mingzhao (ORCID:0009000466226341)↗

NASA NTRS1994

Development of nonintrusive, scatter-independent techniques for measurement of liquid density inside dense sprays

A nonintrusive optical technique for measuring the liquid density in sprays used to simulate LOX injector flows is under development. This manuscript is a report on work toward that development which is currently in progress. The technique is a scatter-independent, absorption-based approach which depends on the numerical inversion of a collection of absorption profiles. For the case in which visible radiation passes through liquid-gas interfaces so numerous in sprays, substantial reductions and alterations in the signal result from scattering even in the absence of absorption. To avoid these problems, X-Rays will be used as the absorbed radiation. The experimental process is simulated by integrating the absorption spectrum for a known distribution, adding instrument noise to this 'measurement', creating a projection from the 'measurement', filtering the projection, inverting the projection, and comparing the results with the original prescribed distribution.

Hartfield, Roy↗

NASA NTRS2012

Biomedical Simulation Models of Human Auditory Processes

Detailed acoustic engineering models that explore noise propagation mechanisms associated with noise attenuation and transmission paths created when using hearing protectors such as earplugs and headsets in high noise environments. Biomedical finite element (FE) models are developed based on volume Computed Tomography scan data which provides explicit external ear, ear canal, middle ear ossicular bones and cochlea geometry. Results from these studies have enabled a greater understanding of hearing protector to flesh dynamics as well as prioritizing noise propagation mechanisms. Prioritization of noise mechanisms can form an essential framework for exploration of new design principles and methods in both earplug and earcup applications. These models are currently being used in development of a novel hearing protection evaluation system that can provide experimentally correlated psychoacoustic noise attenuation. Moreover, these FE models can be used to simulate the effects of blast related impulse noise on human auditory mechanisms and brain tissue.

Bicak, Mehmet M. A.↗

DOE OSTI2019

Scalar quantum field theories as a benchmark for near-term quantum computers

Quantum field theory (QFT) simulations are a potentially important application for noisy intermediate scale quantum (NISQ) computers. The ability of a quantum computer to emulate a QFT therefore constitutes a natural application-centric benchmark. Foundational quantum algorithms to simulate QFT processes rely on fault-tolerant computational resources, but to be useful on NISQ machines, error-resilient algorithms are required. Here we outline and implement a hybrid algorithm to calculate the lowest energy levels of the paradigmatic 1+1–dimensional $\phi$ 4 interacting scalar QFT. We calculate energy splittings and compare results with experimental values obtained on currently available quantum hardware. We show that the accuracy of mass-renormalization calculations represents a useful metric with which near-term hardware may be benchmarked. Finally, we also discuss the prospects of scaling the algorithm to full simulation of interacting QFTs on future hardware.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

ISAP-MATLAB Package for Sensitivity Analysis of High-Dimensional Stochastic Chemical Networks

Stochastic simulation and modeling play an important role to elucidate the fundamental mechanisms in complex biochemical networks. The parametric sensitivity analysis of reaction networks becomes a powerful mathematical and computational tool, yielding information regarding the robustness and the identifiability of model parameters. However, due to overwhelming computational cost, parametric sensitivity analysis is a extremely challenging problem for stochastic models with a high-dimensional parameter space and for which existing approaches are very slow. Here we present an information-theoretic sensitivity analysis in path-space (ISAP) MATLAB package that simulates stochastic processes with various algorithms and most importantly implements a gradient-free approach to quantify the parameter sensitivities of stochastic chemical reaction network dynamics using the pathwise Fisher information matrix (PFIM; Pantazis, Katsoulakis, and Vlachos 2013). The sparse, block-diagonal structure of the PFIM makes its computational complexity scale linearly with the number of model parameters. As a result of the gradientfree and the sparse nature of the PFIM, it is highly suitable for the sensitivity analysis of stochastic reaction networks with a very large number of model parameters, which are typical in the modeling and simulation of complex biochemical phenomena. Finally, the PFIM provides a fast sensitivity screening method (Arampatzis, Katsoulakis, and Pantazis 2015) which allows it to be combined with any existing sensitivity analysis software.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2004

Chemistry and Transport in a Multi-Dimensional Model

Our work has two primary scientific goals, the interannual variability (IAV) of stratospheric ozone and the hydrological cycle of the upper troposphere and lower stratosphere. Our efforts are aimed at integrating new information obtained by spacecraft and aircraft measurements to achieve a better understanding of the chemical and dynamical processes that are needed for realistic evaluations of human impact on the global environment. A primary motivation for studying the ozone layer is to separate the anthropogenic perturbations of the ozone layer from natural variability. Using the recently available merged ozone data (MOD), we have carried out an empirical orthogonal function EOF) study of the temporal and spatial patterns of the IAV of total column ozone in the tropics. The outstanding problem about water in the stratosphere is its secular increase in the last few decades. The Caltech/PL multi-dimensional chemical transport model (CTM) photochemical model is used to simulate the processes that control the water vapor and its isotopic composition in the stratosphere. Datasets we will use for comparison with model results include those obtained by the Total Ozone Mapping Spectrometer (TOMS), the Solar Backscatter Ultraviolet (SBUV and SBUV/2), Stratosphere Aerosol and Gas Experiment (SAGE I and II), the Halogen Occultation Experiment (HALOE), the Atmospheric Trace Molecular Spectroscopy (ATMOS) and those soon to be obtained by the Cirrus Regional Study of Tropical Anvils and Cirrus Layers Florida Area Cirrus Experiment (CRYSTAL-FACE) mission. The focus of the investigations is the exchange between the stratosphere and the troposphere, and between the troposphere and the biosphere.

Yung, Yuk L.↗

DOE OSTI2022

Effect of Initial Water Saturation on The Performance of Fracturing Fluids With and Without Polyallylamine under Simulated EGS Conditions

Objectives/Scope: StimuFrac (US Patents 9,873,828 B2 and 9,447,315 B2), a CO2-reactive polymer aqueous solution [polyallylamine (PAA) 1wt% in water] combined with CO2, can be used as a less water-intensive fracturing fluid for enhanced geothermal systems (EGS). Our previous results show that in hot dry rock (HDR), PAA/CO2 fracturing fluids outperformed other fluids such as water, CO2, and CO2/water in generating large fractures with less fluid consumed. The objective of this work is to study the effect of initial water saturation of rock on the performance of StimuFrac fluid in ½ foot cubic rock samples and under representative EGS pressure/temperature conditions using cyclic and constant flow rate injection strategies. The fracturing results are compared with results using different fracturing fluids in terms of controlling fracture propagation rates, fracture hydraulic conductivity, breakdown pressures and volumes of fluids required. Methods/Procedures/Process: In all tests, water was initially injected into the rock to increase the water saturation before the fracturing processes to simulate actual geothermal reservoir conditions. For the cyclic injection, one complete cycle consisted of (1) a PAA slug (or water slug) injection followed by (2) CO2 injection to initiate the fracture. In the second step of the first cycle, the pressure of CO2 is increased until a maximum pressure is reached (fracture is initiated at this moment), and then the injection of CO2 is allowed for another 30 seconds to propagate the fracture. Then, the two-step cycle of PAA followed by CO2 injection (up to 2-4 mL/min) was continued. For the constant flow rate injection strategies, the initial water saturation was increased by injecting water at 1000 psi and 200°C for three days. After that, an initial slug of water, CO2, or PAA was injected and then fracturing was initiated and propagated by injecting CO2 at a constant flow rate. Applications/Significance/Novelty: The results of this study suggest that water saturation, especially near the wellbore region, will significantly affect the fracturing fluid transmission into the rock porous media by changing the relative permeability of CO2 or water, thus affecting the fracture initiation and propagation. In this study, fracturing with cyclic injection or constant flow rate injection methods were performed using three different kinds of fluids systems. These fluids are water, CO2, or CO2 with PAA. Splitting the rock samples in half after fracturing reveals that the fracture propagation is significantly limited under these high water saturated conditions compared to dry initial conditions: The fractures propagate less than 1/3 length of the distance from the wellbore to rock surface, and in some cases no fracture is generated. This may be caused by the fact that leak-off is dominating the fracturing process and the injected fluid flow rate is not high enough to overcome the leak-off even under high flow rate injection conditions. Additionally, CO2 could be leaking off into the wellbore annulus and this may be making it more difficult to generate pressure gradients away from the near-wellbore region.

Jian, Guoqing↗

NASA NTRSDate not supplied

Finite Element Thermal Model for Ultrasonic Welding of Thermoplastic Composites

Ultrasonic welding, UW, is a fast and energy-efficient technique for joining thermoplastic composites. It involves the use of high-frequency mechanical vibrations and a static welding force to melt and join adherends. Ultrasonic welding is an enabling technology to reduce the cost and complexity of in-space construction because lightweight thermoplastic composite components can be packaged compactly for launch and then efficiently assembled using supervised autonomous robotic technologies on site. However, the temperatures in space present challenges to UW, and it is critical that the efficacy of process parameters selected for manufacturing in space is understood prior to launch. To this end, a three-dimensional finite element model is presented in this technical presentation. The model incorporates equations for effects of viscoelastic heating and heat transfer on the welding process. The proposed model is applied to predict the temperature distribution in single lap shear, SLS, samples composed of AS4/PEEK (TC1200) composite that were welded using a terrestrial machine as part of a comprehensive weldability study. Thermocouple and infrared spot sensor data from the SLS samples provide empirical temperature measurements for calibration and validation of the UW thermal model. Calibration and validation of the model is an important step given the significant uncertainties in material properties such as the loss modulus and necessary assumptions in the physics implementations which allow the model to converge in an acceptable amount of time. The validated thermal model can be used to simulate the process for the space environment. Future validation sample testing is planned in a vacuum chamber. The result will be a model capable of guiding process parameter selection to ensure acceptable weld bonds when manufacturing in space.

Josh Fody↗

NASA NTRS2001

Ice Nucleation in Deep Convection

The processes controlling production of ice crystals in deep, rapidly ascending convective columns are poorly understood due to the difficulties involved with either modeling or in situ sampling of these violent clouds. A large number of ice crystals are no doubt generated when droplets freeze at about -40 C. However, at higher levels, these crystals are likely depleted due to precipitation and detrainment. As the ice surface area decreases, the relative humidity can increase well above ice saturation, resulting in bursts of ice nucleation. We will present simulations of these processes using a large-eddy simulation model with detailed microphysics. Size bins are included for aerosols, liquid droplets, ice crystals, and mixed-phase (ice/liquid) hydrometers. Microphysical processes simulated include droplet activation, freezing, melting, homogeneous freezing of sulfate aerosols, and heterogeneous ice nucleation. We are focusing on the importance of ice nucleation events in the upper part of the cloud at temperatures below -40 C. We will show that the ultimate evolution of the cloud in this region (and the anvil produced by the convection) is sensitive to these ice nucleation events, and hence to the composition of upper tropospheric aerosols that get entrained into the convective column.

Jensen, Eric↗

DOE OSTI2025

Coupled THM modeling of bentonite heating and hydration in tank tests with a new temperature-dependent water retention model

This study presents a coupled thermo-hydro-mechanical (THM) model for simulating the heating and hydration behavior of bentonite, a buffer material in deep geological repositories (DGRs). The model incorporates a new temperature-dependent soil water retention curve which captures the thermal-induced shift in water retention behavior. It also distinguishes between liquid and gas permeability, modeling intrinsic gas permeability as a function of accessible porosity to improve vapor transport and desaturation predictions. The model was validated against two large-scale tank tests, demonstrating good agreement with measured temperature, relative humidity, and water inflow data. It revealed a complex porosity evolution driven by thermal expansion, vapor movement, vapor condensation, and hydration-induced swelling during heating and hydration processes. The simulation results also suggest that the permeability of the hydration layer plays a critical role in controlling water intake. Clogging of this layer can significantly reduce the volume of water inflow during the hydration phase. Furthermore, while the model effectively captures key THM behavior, further development of the mechanical constitutive law is required to account for possible thermo-elasto-plastic volume changes and microstructural effects. Overall, the model provides a robust tool for evaluating the evolution of bentonite-based barrier material in DGRs.

Guo, Guanlong [Lawrence Berkeley National Laborato↗

DOE OSTI2020

Modeling and simulation of gas separations with spiral–wound membranes

Models for gas separations with spiral–wound membranes are developed and found to exhibit good agreement with experiments performed on N 2 /O 2 mixtures. The two–dimensional (2D) model can be accurately approximated by a one–dimensional (1D) surrogate model when the spacer widths are chosen to make the channel pressure drops small. Subsequently, the separation of propane/propylene mixtures from the recycle purge stream of a polypropylene reactor is investigated. Assuming ideal gas is found to lead to significant overestimations in membrane stage cuts (sometimes more than 10%), an extent comparable to that associated with extrapolating constant olefin permeance from a low–pressure condition. While olefin permeance can change significantly with pressure, using a constant–permeance formulation can result in a small (< 2.5%) underprediction in stage cut if the value for the permeance is taken from the feed condition. Finally, membrane properties and costs necessary for a viable separation process are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2000

Propellant Densification Ground Testing Conducted for Launch Vehicles

The NASA Glenn Research Center at Lewis Field has taken the lead in the development of practical densified cryogenic propellants for launch vehicle applications. The technology of subcooling cryogenic propellants below their normal boiling point to produce a denser fluid is one of the key process technologies necessary to meet the challenge of single-stage-to-orbit and reusable launch vehicles. Densified propellants are critical to lowering launch costs because they enable more propellant to be packed into a given unit volume, thus improving the performance by reducing the overall size and weight of the launch vehicle. This two-pronged research and test program has evolved into (1) conducting tank loading tests using densified liquid hydrogen and (2) developing two large-scale propellant densification systems that will be performance tested next year at Glenn. The propellant-loading test program was undertaken at Glenn in coordination with Lockheed Martin Michoud Space Systems. In this testing, the liquid hydrogen recirculation and densification process was simulated, and the thermal stratification of the densified propellant was recorded throughout the tank. The test article was a flight-weight tank constructed from composite materials similar to those to be used on the X-33 launch vehicle. The tank geometry as designed by Lockheed Martin had two cylindrical lobes with a center septum. Liquid hydrogen flow rate, pressure data, and temperature data plotted over time were collected while the subscale tank was filled with 27 R (15 K) densified liquid hydrogen propellant. This testing has validated mathematical models and demonstrated the readiness of densified propellant technology for near-term use. It marks the first time that such a process has been carried out with a multiple-lobe, flight-similar tank. Glenn researchers have also been working on providing a process and critical test data for the continuous production of densified liquid hydrogen (LH2) and densified liquid oxygen (LO2). Each densification production process uses a high-efficiency, subatmospheric boiling bath heat exchanger to cool the working fluid. A near triple-point hydrogen boiling bath is used to condition and subcool hydrogen to 27 R (15 K), and a nitrogen boiling bath is used to cool the liquid oxygen to 120 R (66.7 K). Multistage centrifugal compressors operating at cryogenic inlet conditions maintain the heat exchanger bath vapor pressure below 1 atm. The LO2 propellant densification unit shown in the photograph has a 30 lb/sec capacity, whereas the LH2 unit was designed to process 8 lb/sec of propellant. Each densification unit will be transported to Glenn's South Forty area after all fabrication work is completed sometime late next year. There the LO2 and LH2 densifier performance tests will be conducted with another larger Lockheed Martin tank designated the Structural Test Article (STA). This liquid oxygen tank is a full-scale, flight-weight, prototype aluminum tank designed for the X-33. It has a capacity of 20,000 gallons of LO2. The tank loading and recirculation testing planned for next year with STA will provide the data necessary for full-scale development of propellant densification technology.

Tomsik, Thomas M.↗

NASA NTRS1999

Computing with Beowulf

Parallel computers built out of mass-market parts are cost-effectively performing data processing and simulation tasks. The Supercomputing (now known as "SC") series of conferences celebrated its 10th anniversary last November. While vendors have come and gone, the dominant paradigm for tackling big problems still is a shared-resource, commercial supercomputer. Growing numbers of users needing a cheaper or dedicated-access alternative are building their own supercomputers out of mass-market parts. Such machines are generally called Beowulf-class systems after the 11th century epic. This modern-day Beowulf story began in 1994 at NASA's Goddard Space Flight Center. A laboratory for the Earth and space sciences, computing managers there threw down a gauntlet to develop a $50,000 gigaFLOPS workstation for processing satellite data sets. Soon, Thomas Sterling and Don Becker were working on the Beowulf concept at the University Space Research Association (USRA)-run Center of Excellence in Space Data and Information Sciences (CESDIS). Beowulf clusters mix three primary ingredients: commodity personal computers or workstations, low-cost Ethernet networks, and the open-source Linux operating system. One of the larger Beowulfs is Goddard's Highly-parallel Integrated Virtual Environment, or HIVE for short.

Cohen, Jarrett↗

DOE OSTI2025

COCOMO2: A Coarse-Grained Model for Interacting Folded and Disordered Proteins

Biomolecular interactions are essential in many biological processes, including complex formation and phase separation processes. Coarse-grained computational models are especially valuable for studying such processes via simulation. Here, we present COCOMO2, an updated residue-based coarse-grained model that extends its applicability from intrinsically disordered peptides to folded proteins. This is accomplished with the introduction of a surface exposure scaling factor, which adjusts interaction strengths based on solvent accessibility, to enable the more realistic modeling of interactions involving folded domains without additional computational costs. COCOMO2 was parametrized directly with solubility and phase separation data to improve its performance on predicting concentration-dependent phase separation for a broader range of biomolecular systems compared to the original version. COCOMO2 enables new applications including the study of condensates that involve IDPs together with folded domains and the study of complex assembly processes. COCOMO2 also provides an expanded foundation for the development of multiscale approaches for modeling biomolecular interactions that span from residue-level to atomistic resolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Correction to “COCOMO2: A Coarse-Grained Model for Interacting Folded and Disordered Proteins”

Molecular interactions↗

DOE OSTI2021

Reactor Pressure Vessel Fracture Mechanics Development and Concrete Application Testing for Grizzly

The Grizzly code is being developed to address degradation issues in nuclear reactor structures and components. For light-water reactors, Grizzly currently has capabilities to simulate degradation processes and their effects on structural integrity in two key areas: reactor pressure vessels (RPVs) and reinforced concrete structures. This report documents improvements made to Grizzly’s ability to address both of these structural systems. For RPVs, the reduced-order models (ROMs) used in fracture mechanics calculations have been expanded to allow their application over a broader range of the parameter space than was permitted by the previous models. The ROMs currently used in Grizzly for the evaluation of flaws that are fully embedded within the RPV (as opposed to surface-breaking flaws) are based on a model that is known to be conservative, indicating higher stress intensity factors than would be obtained from direct simulations. A more accurate model that eliminates these excess conservatisms has been recently included in the American Society of Mechanical Engineers Boiler and Pressure Vessel Code but was not applicable for flaws near the RPV surface, which is where the most critical flaws are usually located. That model has recently been extended for increased applicability in this near-surface region. The ROMs for embedded flaws in the Grizzly code have been expanded to include these recent extensions, which permit their use in a much broader set of cases than previously possible. Direct 3D simulations have been used to check these ROMs and have shown good agreement in most cases, although there are still some cases that need further investigation. There are considerable benefits to using these these more accurate and less conservative ROMs for embedded flaws. On a benchmark probabilistic fracture mechanics problem tested here, the conditional probability of fracture initiation computed for a population of flaws in a single plate in an RPV decreased by over a factor of 3. To address aging in reinforced concrete structures, a capability to simulate multiple degradation mechanisms, including alkali-silica reaction and radiation-induced volumetric expansion has been developed in Grizzly over the past several years. This had previously been demonstrated on laboratory-scale specimens but not on full-scale nuclear concrete structures with reinforcement. To demonstrate the applicability of Grizzly to the analysis of large-scale structures of interest, a full 3D model of a representative reinforced concrete structure, including a complex arrangement of reinforcing bars, was developed and demonstrated in Grizzly.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗