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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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DOE OSTI2020

Strategies for simultaneous strengthening and toughening via nanoscopic intracrystalline defects in a biogenic ceramic

While many organisms synthesize robust skeletal composites consisting of spatially discrete organic and mineral (ceramic) phases, the intrinsic mechanical properties of the mineral phases are poorly understood. Using the shell of the marine bivalve Atrina rigida as a model system, and through a combination of multiscale structural and mechanical characterization in conjunction with theoretical and computational modeling, we uncover the underlying mechanical roles of a ubiquitous structural motif in biogenic calcite, their nanoscopic intracrystalline defects. These nanoscopic defects not only suppress the soft yielding of pure calcite through the classical precipitation strengthening mechanism, but also enhance energy dissipation through controlled nano- and micro-fracture, where the defects’ size, geometry, orientation, and distribution facilitate and guide crack initialization and propagation. These nano- and micro-scale cracks are further confined by larger scale intercrystalline organic interfaces, enabling further improved damage tolerance.

36 MATERIALS SCIENCE↗

NASA NTRS1988

Development of an integrated BEM approach for hot fluid structure interaction

Significant progress was made toward the goal of developing a general purpose boundary element method for hot fluid-structure interaction. For the solid phase, a boundary-only formulation was developed and implemented for uncoupled transient thermoelasticity in two dimensions. The elimination of volume discretization not only drastically reduces required modeling effort, but also permits unconstrained variation of the through-the-thickness temperature distribution. Meanwhile, for the fluids, fundamental solutions were derived for transient incompressible and compressible flow in the absence of the convective terms. Boundary element formulations were developed and described. For the incompressible case, the necessary kernal functions, under transient and steady-state conditions, were derived and fully implemented into a general purpose, multi-region boundary element code. Several examples were examined to study the suitability and convergence characteristics of the various algorithms.

Dargush, Gary F.↗

DOE OSTI2021

WOMBAT (Windfarm Operations and Maintenance cost-Benefit Analysis Tool) WISDEM® [SWR-21-68]

The windfarm operations and maintenance cost-benefit analysis tool (WOMBAT) is software to simulate the operations and maintenance phase of either onshore or offshore windfarms. WOMBAT is a medium-fidelity tool that is designed to model turbine, cable, and substation failures at the subassembly level, but is flexible enough that individual component or asset-level modeling can also be performed. WOMBAT enables users to model technological improvements, the use of a wide range of service equipment from drone repairs and remote resets to heavy lift vessels and crawler cranes, to analyze cost trends with varying trade-offs in conjunction with energy production, availability and a growing range of metrics. This library provides a tool to simulate the operation and maintenance phase (O&M) of distributed, land-based, and offshore windfarms using a discrete event simulation framework. WOMBAT is written around the SimPy discrete event simulation framework. Additionally, this is supported using a flexible and modular object-oriented code base, which enables the modeling of arbitrarily large (or small) windfarms with as many or as few failure and maintenance tasks that can be encoded. Please note that this is still heavily under development, so you may find some functionality to be incomplete at the current moment, but rest assured the functionality is expanding. With that said, it would be greatly appreciated for issues or PRs to be submitted for any improvements at all, from fixing typos (guaranteed to be a few) to features to testing. Also available at: https://pypi.org/project/wombat/

Cooperman, Aubryn↗

NASA NTRS2015

Generalized Fluid System Simulation Program (GFSSP) - Version 6

The Generalized Fluid System Simulation Program (GFSSP) is a finite-volume based general-purpose computer program for analyzing steady state and time-dependent flow rates, pressures, temperatures, and concentrations in a complex flow network. The program is capable of modeling real fluids with phase changes, compressibility, mixture thermodynamics, conjugate heat transfer between solid and fluid, fluid transients, pumps, compressors, flow control valves and external body forces such as gravity and centrifugal. The thermo-fluid system to be analyzed is discretized into nodes, branches, and conductors. The scalar properties such as pressure, temperature, and concentrations are calculated at nodes. Mass flow rates and heat transfer rates are computed in branches and conductors. The graphical user interface allows users to build their models using the 'point, drag, and click' method; the users can also run their models and post-process the results in the same environment. The integrated fluid library supplies thermodynamic and thermo-physical properties of 36 fluids, and 24 different resistance/source options are provided for modeling momentum sources or sinks in the branches. Users can introduce new physics, non-linear and time-dependent boundary conditions through user-subroutine.

Majumdar, Alok↗

DOE OSTI2021

Identification of crystal plasticity model parameters by multi-objective optimization integrating microstructural evolution and mechanical data

Crystal plasticity models evolve a polycrystalline yield surface using meso-scale descriptions of deformation mechanisms. The activation of deformation mechanisms is governed by crystallography and a set of model parameters, which are typically calibrated through the fitting of mechanical data such as stress–strain curves and elastic lattice strains. Microstructural data such as phase fractions and texture evolution are used for verifying crystal plasticity parameters. In this study, we use a multi-objective genetic algorithm to identify hardening parameters from flow stress curves with an option to incorporate texture into the optimization approach. Robust, generalized objective functions are developed and used to identify sets of parameters pertaining to dislocation density-based hardening laws in visco-plastic and elasto-plastic self-consistent (VPSC and EPSC) homogenization models. First, the parameters are identified for pure Nb directly from texture using an objective function based on generalized spherical harmonics. Since texture evolution is driven by the relative contribution of active slip systems, the parameters governing the evolution of slip resistance ratios can be recovered from fitting discrete textures at a series of strains. Next, a comprehensive set of load reversal data for dual phase (DP) 780 steel is used to fit a hardening law and a back-stress law in EPSC. Finally, parameters pertaining to a complex hardening law for the evolution of slip and twinning in pure α-Ti are identified. Remarkably, using texture as an objective in combination with stress–strain objectives constrains the model of Ti to fully reproduce not only stress–strain and texture evolution but also hierarchical twinning measurements as a function of initial grain size and texture. Furthermore, given an appropriate model fit to representative experimental texture evolution, underlying twin volume fractions contributing to texture evolution can be predicted.

42 ENGINEERING↗

DOE OSTI2022

Neural Phase Simulation

The Neural Phase Simulation (NPS) is a package of codes for simulating microstructure evolution and accelerated molecular dynamics with deep neural-networks based surrogate models. NPS is designed to offer quantitatively accurate and computationally efficient simulation capabilities by leveraging modern machine-learning techniques. The primary intended use cases of NPS are training neural network surrogate models, though performing simulations on a single node is also supported. The NPS surrogate models can be trained from ground truth simulation methods, which are supposed to be accurate but expensive, such as molecular dynamics, phase field methods, kinetic Monte Carlo and discrete dislocation dynamics.

Zhou, Fei↗

DOE OSTI2025

Local-Regional Surface Wave Dispersion Analysis using Ambient Noise Data of the Southern Nevada National Security Site Area

This report details seismic ambient noise analysis to improve seismic velocity estimates of the southeastern Nevada National Security Site (NNSS). We compare two different methods for estimating surface wave dispersion curves from ambient noise cross-correlations: frequency time analysis (FTAN) and Aki’s cross-spectral method (XSpec). We find that XSpec performs better for our local-regional dataset and frequency content. Using phase velocity estimates from XSpec, we build a preliminary phase velocity dispersion dataset, which contains data for 1,054 station pairs and 8,905 discrete phase velocity measurements for periods between 0.5 and 13 s. This phase velocity dataset will be incorporated into an updated local-regional P and S wave velocity model of the southeastern NNSS in the future and is expected to improve upon shallow velocity estimates.

47 OTHER INSTRUMENTATION↗

NASA NTRS1983

On obtaining the forward phase functions of Saturn ring features from radio occultation observations

It is noted that the near-forward scattering functions of particles in Saturn ring features are related to 3.6 cm radio occultation power spectra by a Fredholm integral equation of the first kind. The equation reduces to an algebraic system of equation whose solution by usual inversion techniques (that is, least mean squares) is ruled out by the near singularity of the forward transformation matrix. A combination of constrained linear inversion and a filtering algorithm based on eigenvector decomposition of the matrix reduces the instabilities; this yields derived phase functions valid over the range of zero to about 12 mrad. It is noted that these functions represent the collective forward diffraction lobe of particles greater than about 1 m in radius. Since multiple scattering of the signal is a significant effect, the measured phase functions must be adjusted to obtain the singly scattered component. This single-scattering correction is examined for two physical models, namely the monolayer and the classical discrete random slab; in addition, the fraction of opacity in submeter particles for each model for particular ring features is estimated.

Zebker, H. A.↗

NASA NTRS1991

Simulation of cryogenic liquid flows with vapor bubbles

Liquid flows in rocket engine components (such as bearings, seals, and pumps) often involve the formation of vapor bubbles due to local superheating of the fluid (either boiling or cavitation). Under the present effort, an analysis has been developed for liquid flows with vapor bubbles, based on a combined Eulerian-Lagrangian technique, in which the continuous (liquid) phase is treated by solving a system of Eulerian conservation equations, while the discrete (vapor bubble) phase is dealt with by integrating Lagrangian equations of motion in computational coordinates. Vapor bubbles of changing size can be accommodated easily by this analysis, and models for the simulation of bubble formation, growth, and motion have been included. The effect of bubble motion and other bubble processes on the continuous (liquid) phase has been accounted for by appropriate bubble mass, momentum, and energy interchange source terms in the Eulerian conservation equations. To demonstrate the viability of the resulting procedure, the cavitating flow of liquid oxygen through a simplified model of a labyrinth seal has been successfully calculated.

De Jong, Frederik J.↗

NASA NTRS1994

Numerical Computation of Flame Spread over a Thin Solid in Forced Concurrent Flow with Gas-phase Radiation

Excerpts from a paper describing the numerical examination of concurrent-flow flame spread over a thin solid in purely forced flow with gas-phase radiation are presented. The computational model solves the two-dimensional, elliptic, steady, and laminar conservation equations for mass, momentum, energy, and chemical species. Gas-phase combustion is modeled via a one-step, second order finite rate Arrhenius reaction. Gas-phase radiation considering gray non-scattering medium is solved by a S-N discrete ordinates method. A simplified solid phase treatment assumes a zeroth order pyrolysis relation and includes radiative interaction between the surface and the gas phase.

Jiang, Ching-Biau↗

DOE OSTI2022

Heat transfer in directly-irradiated high-temperature solid–gas flows laden with polydisperse particles

Heat transfer in directly-irradiated high-temperature solid–gas flows laden with polydisperse particles is investigated using a novel transient three-dimensional computational fluid dynamics model. The model couples particle–gas hydrodynamics of solid–gas flows laden with polydisperse particles, radiative heat transfer in non-grey absorbing, emitting and anisotropically-scattering multi-component participating media, conduction heat transfer in the gas phase, and interfacial convection heat transfer. The multiphase particle-in-cell method is used to predict high-fidelity solid–gas flow characteristics, such as the local discrete particle size distribution, with increased computational efficiency by combining the advantages of both Eulerian and Lagrangian methods. The multi-component radiative transfer model is implemented using an advanced collision-based Monte Carlo ray-tracing method. The number of the prescribed discrete particle components is found to be the key parameter affecting the computational accuracy and efficiency, which primarily depends on the size distribution of the particles. For the model particle–gas flow featuring free-falling Gamma-distributed ceramic particles exposed to concentrated solar irradiation, the particle volume fraction, radiative, fluid flow and thermal characteristics appear to converge with the increasing number of the discrete particle components. Five particle components are sufficient to obtain physically meaningful results. A further increase in the number of the particle components only slightly increases the accuracy of the numerical predictions at the expense of a rapidly increasing computational time. For five particle components, the particle vertical velocity at the receiver exit for particles with the diameter of 43.4 μm is 57% of that for the particles with the diameter of 202.8 μm. The temperatures of these two particle components increase from the initial ambient values by factors of 2 and 1.2, respectively, during the simulation time. In conclusion, the model developed allows for increased fidelity of particle–gas flow simulations with significant radiative effects.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Global anomaly matching in the higher-dimensional $\mathbb{CP}^{N–1}$ model

Here, we investigate 't Hooft anomalies in the $\mathbb{CP}^{N–1}$ model in space-time dimensions higher than two and identify two types of anomalies: one is a mixed anomaly between the PSU ( N ) flavor-rotation and magnetic symmetries and the other is between the reflection and magnetic symmetries. The latter indicates that even in the absence of the flavor symmetry, the model cannot have a unique gapped ground state as long as the reflection and magnetic symmetries are respected. We also clarified the condition for the 't Hooft anomalies to survive under monopole deformations, which explicitly break the magnetic symmetry down to its discrete subgroup. Besides, we explicitly show how the identified 't Hooft anomalies match in the low-energy effective description of symmetry broken phases—the Néel, U(1) spin liquid, and the valence bond solid phases. An application to the finite-temperature phase diagram of the four-dimensional $\mathbb{CP}^{N–1}$ model is also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

A guide to the design of the virtual element methods for second- and fourth-order partial differential equations

Here we discuss the design and implementation details of two conforming virtual element methods for the numerical approximation of two partial differential equations that emerge in phase-field modeling of fracture propagation in elastic material. The two partial differential equations are: (i) a linear hyperbolic equation describing the momentum balance and (ii) a fourth-order elliptic equation modeling the damage of the material. Inspired by, we develop a new conforming VEM for the discretization of the two equations, which is implementation-friendly, i.e., different terms can be implemented by exploiting a single projection operator. We use C 0 and C 1 virtual elements for the second-and fourth-order partial differential equation, respectively. For both equations, we review the formulation of the virtual element approximation and discuss the details pertaining the implementation.

42 ENGINEERING↗

DOE OSTI2022

Configuration Space Integration for Adsorbate Partition Functions: The Effect of Anharmonicity on the Thermophysical Properties of CO–Pt(111) and CH 3 OH–Cu(111)

A method for computing anharmonic thermophysical properties for adsorbates on metal surfaces has been extended to include libration, or frustrated rotation. Classical phase space integration is used with Monte Carlo sampling of the configuration space to obtain the partition function of CO on Pt(111) and CH 3 OH on Cu(111). A minima-preserving neural network potential energy surrogate is used within the integration routines. Direct state counting using discrete variable representation is used to benchmark the results. We find that the phase space integration approach is in excellent agreement with the direct state counting results. Comparison with standard models such as the harmonic oscillator indicates that anharmonicity contributes significantly to the thermodynamic properties of CH 3 OH on Cu(111). We find that there is also a considerable difference between the harmonic oscillator and phase space integration for CO on Pt(111), although the discrepancy can largely be attributed to the presence of multiple binding sites within the unit cell. We demonstrate that a multisite harmonic oscillator model might be sufficient for CO-Pt(111). A more thorough description of the potential energy surface, which can be achieved with phase space integration, is necessary for weakly bound adsorbates such as CH 3 OH. In conclusion, the thermophysical properties were used to calculate free energies of adsorption on the respective metals, and subsequently the equilibrium constants and Langmuir isotherms in relevant temperature ranges. The results show that the choice of model to obtain partition functions greatly affects the resulting surface coverages in kinetic models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Modelling integrated quantum frequency processors towards robust quantum networks

Frequency-encoded quantum information offers intriguing opportunities for quantum communications networks, with the quantum frequency processor (QFP) paradigm promising scalable construction of quantum gates. Yet all experimental demonstrations to date have relied on discrete fiber-optic components that occupy significant physical space and impart appreciable loss. We introduce a model for designing QFPs comprising microring resonator-based pulse shapers and integrated phase modulators. We estimate the performance of frequency-bin Hadamard gates, finding high fidelity values sustained for relatively wide-bandwidth frequency bins. Our simple model and can be extended to other material platforms, providing a design tool for future frequency processors in integrated photonics.

Nussbaum, Benjamin↗

NASA NTRS1989

Equilibrium polymerization on the equivalent-neighbor lattice

The equilibrium polymerization problem is solved exactly on the equivalent-neighbor lattice. The Flory-Huggins (Flory, 1986) entropy of mixing is exact for this lattice. The discrete version of the n-vector model is verified when n approaches 0 is equivalent to the equal reactivity polymerization process in the whole parameter space, including the polymerized phase. The polymerization processes for polymers satisfying the Schulz (1939) distribution exhibit nonuniversal critical behavior. A close analogy is found between the polymerization problem of index the Schulz r and the Bose-Einstein ideal gas in d = -2r dimensions, with the critical polymerization corresponding to the Bose-Einstein condensation.

Kaufman, Miron↗

DOE OSTI2025

Novel Results Visualization for Dynamic PSA and New Modeling Features in EMRALD

The Event Modeling Risk Assessment Linked Diagram (EMRALD) tool, developed at the Idaho National Laboratory (INL), was designed to simplify the creation of dynamic models and support various research projects. One of the primary goals of EMRALD was to provide visual methods for modeling. EMRALD consists of two main components: a web-based user interface for model development and a solve engine for running model simulations. Over time, it has evolved to meet the diverse needs of its users. Initially, EMRALD's results were simple text outputs with final key state percentages and uncertainty bounds. However, because EMRALD utilizes a three-phase discrete event simulation and tracks the paths of each simulation run leading to a key state, there is significant potential to analyze large sets of path results data, including state paths, events, and timing. Visualizing this data meaningfully posed a challenge. To address this, a novel time-based Sankey diagram was developed. EMRALD exports results data in a format that can be opened in this Sankey viewer, allowing users to visualize paths, occurrences, events, and probability data for the entire simulation run in a single diagram. Moreover, when EMRALD was first created, there were limited tools capable of meeting its graphical requirements, many of which are no longer supported. In 2024, a new web-based interface was developed using modern graphing tools, enabling additional modeling features. This paper discusses the new dynamic PSA results visualization capability and the enhanced modeling tools available in EMRALD.

97 - MATHEMATICS AND COMPUTING↗

DOE OSTI2022

CFD-DEM Modeling of Autothermal Pyrolysis of Corn Stover with a Coupled Particle- and Reactor-Scale Framework

Autothermal operation of fast pyrolysis is an efficient process-intensification technique wherein exothermic oxidation reactions are used to overcome the heat-transfer bottleneck of conventional pyrolysis. The development of accurate, reliable modeling toolsets is imperative to generating a deeper understanding of biomass autothermal pyrolysis systems to support scale-up and industrial deployment. This modeling effort describes the development of single-particle and reactor models which incorporate detailed reaction schemes and simultaneous exothermic oxidation reactions. The particle-scale model was parameterized for corn stover feedstock with particle morphology, density, ash content, and biopolymer composition, all of which impact the emergent conversion characteristics during pyrolysis. Results were then used to parameterize a reactor-scale autothermal pyrolysis model, which was developed using a coarse-grained computational fluid dynamic-discrete element method. The simulation results compared well with experimental results, with the predicted bio-oil, light gas, and biochar yield within 3.0 wt% of the experimental yields. Further analyses were performed to test the influence of equivalence ratio, biomass injection position, and particle size distribution on autothermal pyrolysis. The analysis of the physio-chemical properties of the fluid and solid phase inside the reactor and at the reactor outlet help reveal important process interactions of autothermal pyrolysis.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗