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DOE OSTI2021

ASCEND: Asymptotically compatible strong form foundations for nonlocal discretization

Nonlocal models naturally handle a range of physics of interest to SNL, but discretization of their underlying integral operators poses mathematical challenges to realize the accuracy and robustness commonplace in discretization of local counterparts. This project focuses on the concept of asymptotic compatibility, namely preservation of the limit of the discrete nonlocal model to a corresponding well-understood local solution. We address challenges that have traditionally troubled nonlocal mechanics models primarily related to consistency guarantees and boundary conditions. For simple problems such as diffusion and linear elasticity we have developed complete error analysis theory providing consistency guarantees. We then take these foundational tools to develop new state-of-the-art capabilities for: lithiation-induced failure in batteries, ductile failure of problems driven by contact, blast-on-structure induced failure, brittle/ductile failure of thin structures. We also summarize ongoing efforts using these frameworks in data-driven modeling contexts. This report provides a high-level summary of all publications which followed from these efforts.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Cooperative Transmission Expansion Planning Experiment Data and Results

GO WEST is an open-source power grid modeling framework for U.S. Western Interconnection, which allows users to tailor the model depending on their research study and science questions. It covers 28 balancing authorities (BA) and 12 states in U.S. Western Interconnection. GO WEST allows users to select different number of nodes and come up with a simplified network by utilizing 10,000 nodal topology of U.S. Western Interconnection created by Texas A&M University. Users can try and select different number of nodes, mathematical formulations (linear programming vs. mixed-integer linear programming), transmission line limit scaling factors, and hurdle rate scaling factors. GO WEST offers a unit commitment and economic dispatch (UC/ED) module to simulate grid operations on an hourly scale. In this sense, users can calibrate and validate their model versions by comparing model outputs to historical datasets. TEP is an open-source transmission capacity expansion model, built on GO WEST framework. It utilizes linear programming to optimize transmission capacity addition investment on existing lines within GO WEST framework. In this sense, TEP model only increases the thermal capacity of existing transmission lines and does not add new lines to the system, which leaves the topology preserved. TEP minimizes the total cost of the system which comprises the operational cost of satisfying electricity demand (i.e., generation cost), cost of loss of load (i.e., unserved energy), cost of power flow, and cost of new transmission capacity additions (i.e., investment cost). In order to use TEP model, users need to create scenarios with GO WEST framework. In this analysis, outputs from several models are used to create future inputs to GO WEST and TEP models, including GCAM-USA, TELL, CERF and reV. This dataset includes experiment inputs and outputs from three different transmission expansion scenarios (cooperative, intermediate, and individual) for 2019 and 2059. For 2019, a base scenario to illustrate the default (i.e., historical) power grid operations is also included. This study utilizes rcp45hotter_ssp3 scenario from a previous version of GCAM-USA simulations. Sources of the shapefiles in supplementary data are HIFLD Open and U.S. Energy Atlas. Please see the README file for a detailed description of the main and supplementary data.

Capacity Expansion Model↗

NASA NTRS2004

Software for Checking Statecharts

HiVy is a software tool set that enables verification through model checking of designs represented as finite-state machines or statecharts. HiVy provides automated translation of (1) statecharts created by use of the MathWorks Stateflow program to (2) Promela, the input language of the Spin model checker, which can then be used to verify, or trace logical errors in, distributed software systems. HiVy can operate directly on Stateflow models, or its abstract syntax of hierarchical sequential automata (HSA) can be used independently as an intermediate format for translation to Promela. In a typical design application, HiVy parses and reformats Stateflow model file data using the programs SfParse and sf2hsa, respectively. If the parsing effort is successful, an abstract syntax tree is delivered into a file named with the extension .hsa. If the design comprises several model files, they may be merged into one .hsa file before translation into Promela. Stateflow scope is preserved, and name clashes are avoided in the merge process. The HiVy program hsa2pr translates the model from the intermediate HSA format into Promela. Additionally, HiVy provides through translation a list of all statechart model propositions that are the means for formalizing linear temporal logic (LTL) properties about the model for Spin verification.

Pingree, Paula↗

DOE OSTI2025

Synthetic tensor gauge fields

Synthetic gauge fields have provided physicists with a unique tool to explore a wide range of fundamentally important phenomena. However, most experiments have focused on synthetic vector gauge fields. The very rich physics brought about by coupling tensor gauge fields to fracton phases of matter remains unexplored in laboratories. Here, we propose schemes to realize synthetic tensor gauge fields that address dipoles instead of single particles. A lattice tilted by a strong linear potential and a weak quadratic potential yields a rank-2 electric field for a dipole formed by a particle-hole pair. Such a rank-2 electric field leads to a new type of Bloch oscillations, which modulates the quadrupole moment and preserves the dipole moment of the system. In higher dimensions, the interplay between interactions and vector gauge potentials imprints a phase to the ring-exchange interaction and thus generates synthetic tensor gauge fields. Such tensor gauge fields make it possible to realize a dipolar Harper-Hofstadter model in laboratories. The resultant dipolar Chern insulators feature chiral edge currents of dipoles in the absence of net charge currents. Published by the American Physical Society 2025

Zhang, Shaoliang (ORCID:000000016635044X)↗

DOE OSTI2024

A Particle Method for the Multispecies Landau Equation

Abstract The multispecies Landau collision operator describes the two-particle, small scattering angle or grazing collisions in a plasma made up of different species of particles such as electrons and ions. Recently, a structure preserving deterministic particle method (Carrillo et al. in J. Comput. Phys. 7:100066, 2020) has been developed for the single species spatially homogeneous Landau equation. This method relies on a regularization of the Landau collision operator so that an approximate solution, which is a linear combination of Dirac delta distributions, is well-defined. Based on a weak form of the regularized Landau equation, the time dependent locations of the Dirac delta functions satisfy a system of ordinary differential equations. In this work, we extend this particle method to the multispecies case, and examine its conservation of mass, momentum, and energy, and decay of entropy properties. We show that the equilibrium distribution of the regularized multispecies Landau equation is a Maxwellian distribution, and state a critical condition on the regularization parameters that guarantees a species independent equilibrium temperature. A convergence study comparing an exact multispecies Bobylev-Krook-Wu (BKW) solution to the particle solution shows approximately 2nd order accuracy. Important physical properties such as conservation, decay of entropy, and equilibrium distribution of the particle method are demonstrated with several numerical examples.

Mathematics↗

DOE OSTI2025

High-order limiting methods using maximum principle bounds derived from the Boltzmann equation I: Euler equations

The use of limiting methods for high-order numerical approximations of hyperbolic conservation laws generally requires defining an admissible region/bounds for the solution. In this work, we present a novel approach for computing solution bounds and limiting for the Euler equations through the kinetic representation provided by the Boltzmann equation, which allows for extending limiters designed for linear advection directly to the Euler equations. Given an arbitrary set of solution values to compute bounds over (e.g., numerical stencil) and a desired linear advection limiter, the proposed approach yields an analytic expression for the admissible region of particle distribution function values, which may be numerically integrated to yield a set of bounds for the density, momentum, and total energy. Further, these solution bounds are shown to preserve positivity of density/pressure/internal energy and, when paired with a limiting technique, can robustly resolve strong discontinuities while recovering high-order accuracy in smooth regions without any ad hoc corrections (e.g., relaxing the bounds). This approach is demonstrated in the context of an explicit unstructured high-order discontinuous Galerkin/flux reconstruction scheme for a variety of difficult problems in gas dynamics, including cases with extreme shocks and shock-vortex interactions. Furthermore, this work presents a foundation for limiting techniques for more complex macroscopic governing equations that can be derived from an underlying kinetic representation for which admissible solution bounds are not well-understood.

42 ENGINEERING↗

DOE OSTI2025

Finch: Toxicity Dose Response Curve Prediction of Chemical Compounds and Mixtures

A paradigm shift in chemical risk assessment is emphasizing mixture testing over single compound analysis, eliminating animal testing, and adopting advanced modeling approaches to understand mixture activity profiles. However, existing computational models largely focus on single chemicals, with few effective solutions for modeling complex mixtures that account for synergistic or antagonistic effects and multiple Modes of Action (MoA). Conventional methods like concentration addition (CA) and independent action (IA) are insufficient for this task as they are designed for simplistic interactions and struggle to account for the dynamic and multifaceted nature of chemical mixtures, such as overlapping MoA and non-linear interactions. Finch offers a novel approach utilizing deep learning (DL) embeddings and multi-task quantitative structure-activity relationship (QSAR) models to improve chemical exposure prediction. By leveraging molecular descriptors, physiochemical properties, and large language model (LLM) embeddings from SMILES inputs, Finch preserves critical information in a latent space thereby enhancing predictive accuracy. The multi-task learning aspect of Finch is highly advantageous, as it simultaneously optimizes multiple loss functions, leveraging all available data across tasks to develop generalized representations that effectively capture complex ingredient interactions within mixtures.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2001

Vorticity Transport and Wave Emission in the Protoplanetary Nebula

Higher order numerical algorithms (4th order in time, 3rd order in space) are applied to the Euler/Energy equations and are used to examine vorticity transport and wave motion in a non-self gravitating, initially isentropic Keplerian disk. In this talk we will examine the response of the nebula to an isolated vortex with a circulation about equal to the rotation rate of Jupiter. The vortex is located on the 4 AU circle and the nebula is simulated from 1 to 24 AU. We show that the vortex emits pressure-supported density and Rossby-type wave packets before it decays within a few orbits. The acoustic density waves evolve into weak (non entropy preserving) shock waves that propagate over the entire disk. The Rossby waves remain in the vicinity of the initial vortex disturbance, but are rapidly damped. Temporal frequencies and spatial wavenumbers are derived using the simulation data and compared with analytical dispersion relations from the linearized Euler/Energy equations.

Davis, S. S.↗

NASA NTRS1995

The tonotopic map in the embryonic chicken cochlea

The purpose of the present study was to determine the tonotopic map in the chicken cochlea at 19 days of incubation (E19) by obtaining characteristic frequencies (CFs) for primary afferents, labeling the characterized neurons, and documenting their projections to the papilla. The lowest and highest CFs recorded were 188 and 1623 Hz respectively. The embryonic tonotopic map coincided with maps reported for post-hatch chicks. There were no evidence that neurons selective to low frequencies project inappropriately to more basal locations of the embryonic papilla. Linear regression was used to estimate the frequency gradient (b = 0.037 +/- 0.012 In Hz/% [b +/- SEb]) and intercept (In C, where C = 111 Hz) of the semilog plot of frequency versus cochlear position (in % distance from apex). From these estimates the octave distribution was calculated to be 18.7%/octave or 0.58 mm/octave. These quantities were not significantly different from those found in post hatch chickens. We conclude that the tonotopic map of the avian cochlea for CFs between 100 and 1700 Hz is stable and relatively mature from age E19 to post-hatch day 21 (P21). The most striking sign of immaturity in the E19 embryo is the limited range of high CFs. We offer the hypothesis that, between the ages of E19 and P21, improvements in middle ear admittance alone or in combination with functional maturation of the cochlear base may be the principal factors responsible for the appearance of adult-like high CF limits and not an apically shifting tonotopic map.

NASA Discipline Neuroscience↗

DOE OSTI2025

Molecular Mass Growth Processes to Polycyclic Aromatic Hydrocarbons through Radical–Radical Reactions Exploiting Photoionization Reflectron Time-of-Flight Mass Spectrometry

Polycyclic aromatic hydrocarbons (PAHs) represent critical building blocks in molecular mass growth processes to carbonaceous nanoparticles, referred to as interstellar and circumstellar grains along with soot particles in astrophysical environments and combustion systems, respectively. Recent advancements on elucidating elementary steps to PAHs have utilized reactions of aromatic radicals, resonantly stabilized free radicals, and aliphatic radicals with closed shell hydrocarbons. However, the role of radical–radical reactions (RRRs) leading to PAHs has remained largely unexplored on the molecular level due to preceding experimental challenges in producing sufficiently high number densities of radical reactants for isomer-selective detection of products from bimolecular and termolecular reactions. This Account offers the latest developments in our knowledge on the mechanisms and pathways to PAHs via RRRs probed in a chemical microreactor at temperatures as high as 1600 K. Product preservation in a molecular beam coupled with synchrotron vacuum ultraviolet photoionization reflectron time-of-flight mass spectrometry and photoelectron photoion coincidence spectroscopy enabled isomer-selective detection of PAHs of up to three rings by their photoionization efficiency curves, which were fit with a linear combination of reference curves for identification. Experiments were combined with computational fluid dynamics modeling of the physicochemical processes in the microreactor, as well as high-level electronic structure calculations to reveal the reaction pathways of each system. Six distinct reaction mechanisms were discovered in this work: propargyl addition─benzannulation (PABA), methyl addition─ring expansion (MARE), cyclopentadienyl addition─naphthylization (CPAN), fulvenallenyl addition─cyclization─aromatization (FACA), benzyl addition─aromatization (BAA), and phenyl addition─pentacyclization (PAP). By systematically varying the number of carbon atoms in the radical reactants, molecular mass growth processes involving reactions between radicals with odd numbers of carbon atoms access aromatics carrying one, two, or three six-membered rings, whereas reactions between even- and odd-carbon-numbered radicals produce aromatics combining five- and six-membered rings. Our investigations reveal unconventional cycloadditions on excited state triplet surfaces, additions of radicals to low spin density carbon-centered radicals, spiroaromatic and fulvene-type intermediates, and highly strained bicyclic reaction intermediates, challenging current perceptions of PAH molecular mass growth processes. All of the listed mechanisms, except for FACA, feature endoergic reactions or barriers which lie above the separated reactants and therefore might be central to circumstellar environments of carbon-rich stars and planetary nebulae as their descendants, but they play no role in the gas phase of cold molecular clouds where temperatures as low as 10 K dominate. Altogether, this work provides detailed reaction mechanisms of PAH growth processes, advancing our knowledge of the chemistry of carbonaceous matter in the universe.

Addition reactions↗

DOE OSTI2025

Time-resolved atomic-resolution Brownian tomography of single nanocrystals reveals size-dependent dynamics

Atomic-resolution structure identification of nanocrystals by graphene liquid cell electron microscopy (GLC-EM) has revealed that small, solubilized platinum nanocrystals consist of an ordered crystalline core surrounded by mobile surface atoms, which dissociate during oxidative etching, resulting in distinct temporal structural states. Requirements imposed by the 3D reconstruction algorithm limit the number of structural states that can be resolved. We introduce a regularized 3D reconstruction algorithm that exploits the redundancy inherent in the experimental data, allowing us to improve the time resolution. Our developments provide a comprehensive molecular picture at unprecedented spatial and temporal resolution of the nonlinear, linear, and fluctuating dynamic phenomena that single nanocrystals undergo during the GLC-EM experiment. We determined atomic structures of 66 temporal structural states, extracted from 15 time trajectories of individual nanocrystals. Large (478 to 698 atoms) and small (<300 atoms) nanocrystals show etching that preserves a stable core, whereas mid-sized (351 to 571 atoms) nanocrystals present dynamics that change the coordination of the core.

Meana-Pañeda, Rubén↗

NASA NTRS2002

Vorticity Transport and Wave Emission In A Protoplanetary Disk

Higher order numerical algorithms (4th order in time, 3rd order in space) are applied to the Euler equations and are used to examine vorticity transport and wave motion in a non-self gravitating, initially isentropic Keplerian disk. In this talk we will examine the response of the disk to an isolated vortex with a circulation about equal to the rotation rate of Jupiter. The vortex is located on the 4 AU circle and the nebula is simulated from 1 to 24 AU. We show that the vortex emits pressure-supported density and Rossby-type wave packets before it decays within a few orbits. The acoustic density waves evolve into weak (non entropy preserving) shock waves that propagate over the entire disk. The Rossby waves remain in the vicinity of the initial vortex disturbance, but are rapidly damped. Temporal frequencies and spatial wavenumbers are derived from the nonlinear simulation data and correlated with analytical dispersion relations from the linearized Euler and energy equations.

Davis, S. S.↗

DOE OSTI2023

Field-induced spin level crossings within a quasi-$XY$ antiferromagnetic state in $Ba$ 2 $FeSi$ 2 $O$ 7

Here, we present a high-field study of the strongly anisotropic easy-plane square lattice $S$ = 2 quantum magnet $Ba$ 2 $FeSi$ 2 $O$ 7 . This compound is a rare high-spin antiferromagnetic system with very strong easy-plane anisotropy, such that the interplay between spin level crossings and antiferromagnetic order can be studied. We observe a magnetic field-induced spin level crossing occurring within an ordered state. This spin level crossing appears to preserve the magnetic symmetry while producing a nonmonotonic dependence of the order parameter magnitude. The resulting temperature–magnetic field phase diagram exhibits two dome-shaped regions of magnetic order overlapping around 30 T. The ground state of the lower-field dome is predominantly a linear combination of |$S^z$ = 0$\rangle$ and |$S^z$ = 1$\rangle$ states, while the ground state of the higher-field dome can be approximated by a linear combination of |$S^z$ = 1$\rangle$ and |$S^z$ = 2$\rangle$ states. At 30 T, where the spin levels cross, the magnetization exhibits a slanted plateau, the magnetocaloric effect shows a broad hump, and the electric polarization shows a weak slope change. We determined the detailed magnetic phase boundaries and the spin level crossings using measurements of magnetization, electric polarization, and the magnetocaloric effect in pulsed magnetic fields to 60 T. Furthermore, we calculate these properties using a mean-field theory based on direct products of SU(5) coherent states and find good agreement. Finally, we measure and calculate the magnetically induced electric polarization that reflects magnetic ordering and spin level crossings. This multiferroic behavior provides another avenue for detecting phase boundaries and symmetry changes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1982

Flow analysis of nozzle installations with strong airplane flow interactions

A numerical procedure has been developed to calculate the flow fields resulting from the viscous-inviscid interactions that occur when a strong jet exhaust and aircraft flow field coupling exists. The approach used in the current procedure is to divide the interaction region into zones which are either predominantly viscous or inviscid. The flow in the inviscid zone, which surrounds most of the aircraft, is calculated using an existing linearized potential flow code. The viscous flow zone, which encompasses the jet plume, is modeled using a parabolized Navier-Stokes code. The key feature of the present procedure is the coupling of the zonal solutions such that sufficient information is transferred between the zones to preserve the effects of the interactions. The zonal boundaries overlap with the boundary conditions being the information link between zones. An iteraction scheme iterates the coupled analysis until convergence has been obtained. The procedure has been successfully used for several test cases for which the computed results are presented.

Roberts, D. W.↗

NASA NTRS1986

Variable structure control of nonlinear systems through simplified uncertain models

A variable structure control approach is presented for the robust stabilization of feedback equivalent nonlinear systems whose proposed model lies in the same structural orbit of a linear system in Brunovsky's canonical form. An attempt to linearize exactly the nonlinear plant on the basis of the feedback control law derived for the available model results in a nonlinearly perturbed canonical system for the expanded class of possible equivalent control functions. Conservatism tends to grow as modeling errors become larger. In order to preserve the internal controllability structure of the plant, it is proposed that model simplification be carried out on the open-loop-transformed system. As an example, a controller is developed for a single link manipulator with an elastic joint.

Sira-Ramirez, Hebertt↗

NASA NTRS1994

Control strategies for systems with limited actuators

This work investigates the effects of actuator saturation in multi-input, multi-output (MIMO) control systems. The adverse system behavior introduced by the saturation nonlinearity is viewed here as resulting from two mechanisms: controller windup - a problem caused by the discrepancy between the limited actuator commands and the corresponding control signals, and directionality - the problem of how to use nonlimited actuators when a limited condition exists. The tracking mode and Hanus methods are two common strategies for dealing with the windup problem. It is seen that while these methods alleviate windup, performance problems remain due to plant directionality. Though high gain conventional antiwindup as well as more general linear methods have the potential to address both windup and directionality, no systematic design method for these schemes has emerged; most approaches used in practice are application driven. An alternative method of addressing the directionality problem is presented which involves the introduction of a control direction preserving nonlinearity to the Hanus antiwindup system. A nonlinearity is subsequently proposed which reduces the conservation inherent in the former direction-preserving approach, improving performance. The concept of multivariable sensitivity is seen to play a key role in the success of the new method.

Marcopoli, Vincent R.↗

NASA NTRS1994

A Fully Associative, Non-Linear Kinematic, Unified Viscoplastic Model for Titanium Based Matrices

Specific forms for both the Gibb's and complementary dissipation potentials are chosen such that a complete (i.e., fully associative) potential based multiaxial unified viscoplastic model is obtained. This model possesses one tensorial internal state variable that is associated with dislocation substructure, with an evolutionary law that has nonlinear kinematic hardening and both thermal and strain induced recovery mechanisms. A unique aspect of the present model is the inclusion of non-linear hardening through the use of a compliance operator, derived from the Gibb's potential, in the evolution law for the back stress. This non-linear tensorial operator is significant in that it allows both the flow and evolutionary laws to be fully associative (and therefore easily integrated) and greatly influences the multiaxial response under non-proportional loading paths. In addition to this nonlinear compliance operator, a new consistent, potential preserving, internal strain unloading criterion has been introduced to prevent abnormalities in the predicted stress-strain curves, which are present with nonlinear hardening formulations, during unloading and reversed loading of the external variables. Specification of an experimental program for the complete determination of the material functions and parameters for characterizing a metallic matrix, e.g., TIMETAL 21S, is given. The experiments utilized are tensile, creep, and step creep tests. Finally, a comparison of this model and a commonly used Bodner-Partom model is made on the basis of predictive accuracy and numerical efficiency.

Arnold, S. M.↗

NASA NTRS2006

Cryogenic Cooling for Myriad Applications-A STAR Is Born

Cryogenics, the science of generating extremely low temperatures, has wide applicability throughout NASA. The Agency employs cryogenics for rocket propulsion, high-pressure gas supply, breathable air in space, life support equipment, electricity, water, food preservation and packaging, medicine, imaging devices, and electronics. Cryogenic liquid oxygen and liquid hydrogen systems are also replacing solid rocket motor propulsion systems in most of the proposed launch systems, a reversion to old-style liquid propellants. In the late 1980s, NASA wanted a compact linear alternator/motor with reduced size and mass, as well as high efficiency, that had unlimited service life for use in a thermally driven power generator for space power applications. Prior development work with free-piston Stirling converters (a Stirling engine integrated with a linear actuator that produces electrical power output) had shown the promise of that technology for high-power space applications. A dual use for terrestrial applications exists for compact Stirling converters for onsite combined heat and power units. The Stirling cycle is also usable in reverse as a refrigeration cycle suitable for cryogenic cooling, so this Stirling converter work promised double benefits as well as dual uses. The uses for cryogenic coolers within NASA abound; commercial applications are similarly wide-ranging, from cooling liquid oxygen and nitrogen, to cryobiology and bio-storage, cryosurgery, instrument and detector cooling, semiconductor manufacturing, and support service for cooled superconducting power systems.

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