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At least 235 records · Page 13

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NASA NTRS1995

Numerical Solution of Multi-Dimensional Hyperbolic Conservation Laws on Unstructured Meshes

The lecture material will discuss the application of one-dimensional approximate Riemann solutions and high order accurate data reconstruction as building blocks for solving multi-dimensional hyperbolic equations. This building block procedure is well-documented in the nationally available literature. The relevant stability and convergence theory using positive operator analysis will also be presented. All participants in the minisymposium will be asked to solve one or more generic test problems so that a critical comparison of accuracy can be made among differing approaches.

Barth, Timothy J.↗

NASA NTRS2017

Ti Isotopes: Echoes of Grain-Scale Heterogenaity in the Protoplanetary Disk

Calcium-aluminum-rich inclusions (CAIs) are the oldest surviving solids to have formed in the Solar System. Their chemical and isotopic compositions provide a record of the conditions present in the protoplanetary disk where they formed and can aid our understanding of how solids formed in the solar nebula, an important step in the eventual process of planet building. The isotopic compositions of CAIs are primarily controlled by volatility. Evaporation/sublimation are well understood through both theory and experimental work to produce an enrichment in the heavy isotopes of an element, but less is understood about the effects of condensation. Mass-dependent fractionation can potentially provide a record of nebular condensation. Ti is not likely to experience evaporation due to its refractory nature, making it a useful tool for assessing the effects of condensation. We have undertaken a study of the stable isotope fractionation of Ti isotopes as a tracer of processes that predate the last evaporation events affecting CAIs. We compare the 49Ti/47Ti stable isotope ratio with excess 50Ti common in CAIs. We have collected Ti, Mg, Si, and Ca isotope data for a suite of CAIs in order to search for heterogeneity in each of these isotope systems, and for potential correlations among them. We compare our results to expectations for condensation.

Jordan, M. K.↗

NASA NTRS2019

Integrating Realizability Checking in FRET

Realizability (alternatively referred to as relative consistency or implementability) - checking whether a specification can be implemented by an open system - has been the subject of extensive study. Realizability can be viewed as a stronger analysis method when compared to consistency checking in that it does not only check whether the system works in some environment, but instead whether the system works in all environments. In this report, we experiment and build on the approach presented by Gacek et al. that supports checking realizability of contracts involving infinite theories using SMT solvers. In particular, we 1) extend the Formal Requirements Elicitation Tool (FRET) to support generation of Lustre contracts that can be checked for realizability with the JKind k-induction and fix point generation engines; 2) study a compositional way for checking realizability based on the notion of connected components; and 3) test our approach and the capabilities of the JKind realizability engines on a large subset of the Lockheed Martin Cyber Physical System Challenge Problems.

Kooi, David↗

DOE OSTI2019

A Technical and Policy Toolkit for Cyber Deterrence and Stability

In the post-World War II era, nuclear deterrence and arms control established a strategic equilibrium between the superpowers that has come under increasing threat as cyber conflict becomes more prevalent. This study seeks to assist policymakers and scholars build a theoretical, policy, and technical framework to address cyber conflict. Based on an analysis of deterrence theory and application and prior arms control regimes, the study presents a toolkit of policies and actions for national governments based on elements of deterrence and arms control that is applicable to cyber conflict. The study illustrates how these could be prospectively applied in a treaty framework to facilitate attribution of hostile cyber actions.

Cyber Deterrence, Cyber Stability, Cyber Conflict,↗

DOE OSTI2021

Formation and surface melting of nanoparticle superlattices in a solution

The wisdom in the saying of “There are no two snowflakes alike” lies in the importance of history or kinetic pathways in the phase transitions of solids. Likewise, “artificial solids,” namely superlattices consisting of functional nanoparticles, have lattice size, surface morphology, crystallinity, symmetry, and structural reconfiguration (for example, transition into a disordered state) highly dependent on the kinetic pathways as the nanoparticles interact with each other in solution [1]. Great progresses have been made in understanding the formation pathways of superlattices using liquid-phase transmission electron microscopy (TEM) [2-4]. For example, by tracking single nanoparticle’s trajectories, especially aided by U-net neural network-based machine learning, previous studies mapped the fundamental nanoparticle interactions at nanometer resolution [5]. Nonclassical, two-step nucleation pathway has also been elucidated in the system of nanoprisms, by optimizing protocols such as loading nanoparticle suspensions over the supersaturation threshold and minimizing particle‒substrate interaction [2]. Surface morphologies or exposed facets of superlattices have been shown to follow the principles of Wulff construction rule, where the facet-dependent surface energy can be measured based on the capillary wave theory [4]. However, the reverse process of crystallization of superlattices, the conversion from crystalline to disordered state, has been much less explored. On one hand, the melting of nanoparticle superlattices can provide a preferred pathway to induce structural reorganization or shuffling of building blocks for them to transform into different types of crystal structures. On the other hand, understanding nanoscale superlattice melting and comparing such behaviors with the prevailing surface melting theories developed for atomic/molecular solids can provide a potent way to engineer phase transitions of supra- and hierarchical structures constructed from nanoscale entities (e.g., DNA-coated nanoparticles, proteins), for their applications in reprogrammable and switchable materials with multifunctional properties [6, 7]. The experimental challenges to observe melting of superlattices are twofold. Practically it is difficult to load the initial superlattice form, in an intact manner, into the highly confined liquid-phase TEM chamber for in-situ observation. Here, the triggering of melting also needs meticulous manipulation of nanoparticle concentration, interparticle interaction, and solution environment.

Kim, Ahyoung↗

NASA NTRS1986

COFS 1: Beam dynamics and control technology overview

The Control of Flexible Structures (COFS) 1 Project provides the invaluable opportunity to test, validate, and measure the effectiveness of theories, structural concepts, control systems, and flight certification processes for future missions through a research program focusing on multiple issues in large flexible structures, dynamics, and controls. The COFS 1 Project consists of a series of ground and flight activities building progressively from modeling and dynamic characterization of large space systems to the more complex issues of flexible-body control. The program objectives are to: determine the degree to which theory and ground testing can predict flight performance of next-generation low-frequency structures; evaluate structural fidelity of representative next-generation large deployable precision structure; assess math modeling requirements for large lightweight complex systems on which ground test results are questionable; determine degree to which scale model analysis and tests can be correlated to full-scale performance; evaluate system identification and state estimation algorithms on complex lightweight structures in the space environment; evaluate and verify controls/structures modeling capability; evaluate control laws and control systems; and evaluate damping effects in micro-g environment.

Allen, John L.↗

NASA NTRS1973

Simultaneous Q-switching and mode-locking in the CW Nd:YAG laser

The theory of transient mode-locking for an active modulator in a laser with a homogeneously broadened line is presented. The theory is applied to simultaneously Q-switched and mode-locked Nd:YAG lasers and good agreement between theory and experiment is obtained. The main conclusion is that under usual Q-switched operating conditions the mode-locking process does not have sufficient time to build up to steady-state conditions. We also present a method to overcome this problem by allowing the laser to prelase before the Q-switch is opened. Mode-locked pulses whose width approaches the steady-state value are obtained. The transient mode-locking theory presented here also applies to actively mode-locking TEA CO2 lasers and to other types of simultaneously pulsed and mode-locked lasers.

Kuizenga, D. J.↗

DOE OSTI2023

Real-time spin systems from lattice field theory

We construct a lattice field theory method for computing the real-time dynamics of spin systems in a thermal bath. This is done by building on previous work of Takano with Schwinger-Keldysh and functional differentiation techniques. We derive a Schwinger-Keldysh path integral for generic spin Hamiltonians, then demonstrate the method on a simple system. Our path integral has a sign problem, which generally requires exponential run time in the system size, but requires only linear storage. The latter may place this method at an advantage over exact diagonalization, which is exponential in both. Our path integral is amenable to contour deformations, a technique for reducing sign problems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Integration of theory and experiment in the modelling of heterogeneous electrocatalysis.

Theoretical modelling is essential to deepen our understanding of heterogeneous electrocatalytic energy conversion processes, such as water splitting. Here, Sharon Hammes-Schiffer and Giulia Galli offer their perspectives on the best strategies for successfully studying such systems. Heterogeneous electrocatalysis is critical to many energy conversion processes. Theoretical and computational approaches are essential to interpret experimental data and provide the mechanistic understanding necessary to design more effective catalysts. However, automated general procedures to build predictive theoretical and computational frameworks are not readily available; specific choices must be made in terms of the atomistic structural model and the level of theory, as well as the experimental data used to inform and validate these choices. Here we outline some best practices for modelling heterogeneous systems and present examples in the context of catalysis at metal electrodes and oxides. The level of theory should be chosen for the specific system and properties of interest, and experimental validation is essential from the beginning to the end of the study. Continuous feedback and ultimate integration between experiment and theory enhances the power of calculations to elucidate mechanisms, identify effective descriptors and clarify design principles.

Hammes-Schiffer, Sharon↗

NASA NTRS1965

Development of electrostatic sensors for scout systems evaluation vehicle, 131r

In the course of a Scout vehicle mission, a static charge may build up on the vehicle and reach sufficiently high values to become potentially dangerous to the vehicle mission. The development of electrostatic sensors for monitoring the potential build-up on a Scout vehicle is discussed in this report. The investigation and studies, which produced the theories tor the electrostatic sensor concepts, are also discussed. The sensors were designed, fabricated and installed on Scout vehicle 131R. Results of the sensor development program are discussed in full; however, at the time this report was completed, the flight experiment had not been accomplished.

Scout Project↗

NASA NTRS1990

A VLSI decomposition of the deBruijn graph

A new Viterbi decoder for convolutional codes with constraint lengths up to 15, called the Big Viterbi Decoder, is under development for the Deep Space Network. It will be demonstrated by decoding data from the Galileo spacecraft, which has a rate 1/4, constraint-length 15 convolutional encoder on board. Here, the mathematical theory underlying the design of the very-large-scale-integrated (VLSI) chips that are being used to build this decoder is explained. The deBruijn graph B sub n describes the topology of a fully parallel, rate 1/v, constraint length n+2 Viterbi decoder, and it is shown that B sub n can be built by appropriately wiring together (i.e., connecting together with extra edges) many isomorphic copies of a fixed graph called a B sub n building block. The efficiency of such a building block is defined as the fraction of the edges in B sub n that are present in the copies of the building block. It is shown, among other things, that for any alpha less than 1, there exists a graph G which is a B sub n building block of efficiency greater than alpha for all sufficiently large n. These results are illustrated by describing a special hierarchical family of deBruijn building blocks, which has led to the design of the gate-array chips being used in the Big Viterbi Decoder.

Collins, O.↗

DOE OSTI2026

Optimisation of the Kaplan hydropower system via PID 2 and digital twin

Here, this paper proposes a proportional–integral-double–derivative (PID 2 ) optimisation method for the Kaplan hydropower system by building a digital twin. The study first uses one multilayer perceptron (MLP) to model the hydroturbine dynamic and then adopts three connected MLPs to model the generator dynamic, both in an open-loop fashion. Inspired by stochastic distribution control (SDC) theory, we regard the training of the turbine's neural network model as a process control problem, and we propose minimising entropy loss to update the network parameters. The next step is to build the digital twin by connecting the neural network models with a PID 2 controller and a lead-lag exciter and run the whole model in a closed-loop fashion. After that, a binary search approach is applied to optimise the PID 2 parameters based on the obtained digital twin model. The simulation results show that the proposed method can reduce the mean square tracking error by more than 90%. Furthermore, the method is extended to jointly optimise the PID 2 controller and excitation system gains through multiobjective optimisation, leveraging Pareto frontier analysis to balance active power and voltage tracking performance. Simulation results confirm the effectiveness of the proposed method, achieving a 83.46% reduction in relative mean square error of active power, a 47.13% reduction in terminal voltage tracking error, and an 82.78% improvement in the overall scalarized objective.

Hydropower system↗

DOE OSTI2022

Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost

Appropriately identifying and treating molecules and materials with significant multi-reference (MR) character is crucial for achieving high data fidelity in virtual high-throughput screening (VHTS). Despite development of numerous MR diagnostics, the extent to which a single value of such a diagnostic indicates the MR effect on a chemical property prediction is not well established. We evaluate MR diagnostics for over 10 000 transition-metal complexes (TMCs) and compare to those for organic molecules. We observe that only some MR diagnostics are transferable from one chemical space to another. By studying the influence of MR character on chemical properties (i.e., MR effect) that involve multiple potential energy surfaces (i.e., adiabatic spin splitting, ΔE H–L , and ionization potential, IP), we show that differences in MR character are more important than the cumulative degree of MR character in predicting the magnitude of an MR effect. Motivated by this observation, we build transfer learning models to predict CCSD(T)-level adiabatic ΔE H–L and IP from lower levels of theory. By combining these models with uncertainty quantification and multi-level modeling, we introduce a multi-pronged strategy that accelerates data acquisition by at least a factor of three while achieving coupled cluster accuracy (i.e., to within 1 kcal mol –1 MAE) for robust VHTS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Phonon Olympics: Phonon property and lattice thermal conductivity benchmarking from open-source packages

Three widely used open-source packages for determining phonon properties and lattice thermal conductivities (ALAMODE, phono3py, and ShengBTE) are benchmarked by teams of expert users and the package developers. The phonons for Ge, RbBr, monolayer MoSe 2 , and AlN are modeled at zero temperature, and they scatter through three-phonon and phonon-isotope processes, with thermal conductivities obtained from the linearized Peierls–Boltzmann transport equation with input from density functional theory calculations. Over a wide range of temperatures, the thermal conductivities calculated by the teams fall within at most ±15% of their mean values for each of the four materials. The phonon frequencies, obtained from the harmonic force constants, do not show large differences between the calculations, indicating that the modal heat capacities and group velocities are not responsible for the thermal conductivity variations. It is the lifetimes associated with three-phonon scattering, obtained from the cubic force constants, that drive the variations. The many decisions required to calculate the cubic force constants (e.g., supercell size, atomic displacement, neighbor cutoff, and application of symmetries) make identification of the precise origin of the thermal conductivity variations challenging. The calculated thermal conductivities do not generally show agreement with experimental measurements, which is attributed to the limitations of the density functional theory calculations. Guidance for the development of best practices is provided, which will help to standardize protocols needed for building thermal conductivity databases. The results provide a baseline for future benchmarking of other packages and more advanced calculations.

McGaughey, Alan J. H. [Carnegie Mellon Univ., Pitt↗

DOE OSTI2025

Lorentzian OPE inversion formula: A geometric perspective

We give a new perspective on the Lorentzian operator product expansion inversion formula [S. Caron-Huot, Analyticity in spin in conformal theories, .; D. Simmons-Duffin, D. Stanford, and E. Witten, A spacetime derivation of the Lorentzian OPE inversion formula, .], building on [P. Agarwal , companion paper, Embedding space approach to Lorentzian CFT amplitudes and causal spherical functions, .]. We introduce an “auxiliary” fourpoint function that can be related to the traditionally defined ones via a Radon transform. The Mellin amplitudes associated with this auxiliary function can be shown to be equivalent to the conventional partial wave amplitudes. This has the intuitive geometrical meaning of a generalization of the projection-slice theorem. Published by the American Physical Society 2025

Agarwal, Pulkit (ORCID:0000000346581691)↗

DOE OSTI2022

A New Model for Simulating the Imbibition of a Wetting-Phase Fluid in a Matrix-Fracture Dual Connectivity System

The imbibition experiment is an effective approach for measuring petrophysical properties of porous media, with many such experiments performed over the past decade. Quite some empirical, analytical, and numerical models have been developed to simulate spontaneous imbibition of the wetting phase fluid into porous media, but limitations still exist. In previous studies, the imbibition process has been considered to give a piston-like displacement or the porous medium modeled as multiply-sized pores linked with bonds; both approaches fail to yield comprehensive results due to their neglect of the presence of irregular fractures or nonuniform flow paths through the matrix. By building a numerical model for simulating laboratory-scale experimental data, we performed imbibition tests on several fractured Barnett Shale samples having fractures either parallel ( P ) or transverse ( T ) to the bedding plane and used MATLAB to build a new numerical model by combining the imbibition process in fractures and the matrix using concepts from percolation theory. The experimental data show that the rocks with P -direction fractures have a more steady increase of imbibition rates than the case of T -direction one. As the shale matrix with low pore connectivity hampers the upward water movement, the imbibition rate of shales with T -direction fractures will decrease suddenly after the bottom layer in contact with water is saturated during the initial period. This wetting phase movement (WPM) model can simulate 3D porous media with 2D fractures. The rate of imbibition by fractured porous media is associated with physical parameters such as porosity and fracture distribution (e.g., the number and angle of fractures). Using Monte Carlo methods, we examined fracture parameters and predicted elapsed time and cumulative water imbibition, for the Barnett Shale samples. The results show that the rate of imbibed water mass is sensitive to the number of fractures directly connected to water source, and the connectivity between two neighboring grid cells is a key parameter for the wetting-front progression. The findings of this study can help to better understand the imbibition process with multiple influencing processes and factors in fractured-matrix rocks. Although the experiments, data simulation, and prediction results are based only on Barnett Shale samples, the model is readily applicable to imbibition tests of other fractured rocks to show the spatial and temporal behavior during a dynamic imbibition process that are not easily captured experimentally.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2004

Allowables for Structural Composites

In order to obtain the most benefit from building a structure with composite laminates, the strength of the laminate must be known. Based on the "weakest link" theory, the lower strength numbers obtained from testing are the ones to be used for design and analysis. The strength value to be used is determined by a statistical analysis of the test data, and is known as an allowable. MIL-HDBK- 17 outlines procedures to follow for determining these allowables. There are two types of statistically determined allowables, A- Basis and B-Basis. A-Basis is defined as a strength value at which only 1 in 100 specimens will fail with a 95% confidence level. B-Basis is a strength value at which only 10 in 100 specimens will fail with a 95% confidence level. As more specimens are tested a higher value of strength can be used as a valid allowable. Composites are highly process dependent and show much strength variation with environment, so it is critical to test materials and environments that are representative of hardware. Either using data obtained from a previous test series, or extrapolation to a certain temperature is highly discouraged.

Nettles, Alan T.↗

NASA NTRS2022

Vibrational and Rovibrational Spectroscopy Applied to Astrochemistry

The detection of molecules in astrophysical environments almost always requires remote sensing. While radioastronomical observation and associated rotational spectroscopy are powerful astronomical tools, infrared spectral analysis provides a unique means of examining the observable universe, especially for molecules where permanent dipole moments are small or even non-existent. The molecular vibrations of small molecules are now able to be modeled via quantum chemistry and electronic structure theory conjoined to vibrational analysis to within spectroscopic accuracy in many cases. This chapter will showcase this success and build upon it to show how such advances are now being leveraged to describe molecular vibrations for molecules containing dozens of atoms, electronically excited states, "hot bands," exoplanetary atmospheric opacity data, and even emission of polycyclic aromatic hydrocarbons. All of these are required to prune the interstellar spectral garden of its "weeds" in search of "flowers" that will provide the necessary fingerprints for astronomers to be able to probe the heavens for its past, present, and future secrets.

Ryan C. Fortenberry↗