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Results for “parameter space exploration”

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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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Unraveling Interdiffusion Phenomena and the Role of Nanoscale Diffusion Barriers in the Copper–Gold System

Diffusion is one of the most fundamental concepts in materials science, playing a pivotal role in materials synthesis, forming, and degradation. Of particular importance is solid state interdiffusion of metals which defines the usable parameter space for material combinations in the form of alloys. This parameter space can be explored on the macroscopic scale by using diffusion couples. However, this method reaches its limit when going to low temperatures, small scales, and when testing ultrathin diffusion barriers. Therefore, this work transfers the principle of the diffusion couples to small scales by using core–shell nanowires and in situ heating. This allows us to delve into the interdiffusion dynamics of copper and gold, revealing the interplay between diffusion and the disorder–order phase transition. Our in situ TEM experiments in combination with chemical mapping reveal the interdiffusion coefficients of Cu and Au at low temperatures and highlight the impact of ordering processes on the diffusion behavior. The formation of ordered domains within the solid-solution is examined using high-resolution imaging and nanodiffraction including strain mapping. In addition, we examine the effectiveness of ultrathin Al 2 O 3 barrier layers to control interdiffusion of the diffusion couple. Our findings indicate that a 5 nm thick layer serves as an efficient diffusion barrier. Furthermore, this research provides valuable insights into the interdiffusion behavior of Cu and Au on the nanoscale, offering potential applications in the development of miniaturized integrated circuits and nanodevices.

alloys↗
DOE OSTI2025

Optimal 3D chemical imaging with multimodal electron tomography

Accurate mapping of nanoscale chemistry in three dimensions (3D) has been a longstanding challenge. Modern electron microscopy provides chemical images by electron energy loss spectroscopy (EELS) and energy dispersive x-ray spectrometry (EDX) but requires high fluences that damage specimens. In 3D, the requirements are worse; electron tomography demands many high-fluence chemical maps for reconstruction, creating a tradeoff between resolution, accuracy, and sample survival. Fused multimodal electron tomography (MM-ET) alleviates this requirement by leveraging lower-fluence high-angle annular dark-field (HAADF) images alongside a few chemical maps to dramatically improve chemical resolution. Here, experimental and computational parameter space is systematically explored to determine when MM-ET performs best. Ideal imaging conditions balance sample survival with resolution and chemical specificity; we recommend a tilt range of at least ± 70°, acquiring 40 equally spaced HAADF projections (signal-to-noise > 10), and 7 EELS/EDX maps of each chemistry (signal-to-noise > 4).

36 MATERIALS SCIENCE↗
DOE OSTI2020

Calibration of energy density functionals with deformed nuclei

Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or multireference level), the predictive power of the theory depends strongly on how the parameters of the energy functionals have been calibrated with experimental data. Expanded algorithms and computing power have enabled recent optimization protocols to include data in deformed nuclei in order to optimize the coupling constants of the energy functional. The primary motivation of this work is to test the robustness of such protocols with respect to some of the technical and numerical details of the underlying calculations, especially when the calibration explores a large parameter space. To this end, we quantify the effect of these uncertainties on both the optimization and statistical emulation of composite objective functions. We also emphasize that Bayesian calibration can provide better estimates of the theoretical errors used to define objective functions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

flash -light on the ring : hydrodynamic simulations of expanding supernova shells near supermassive black holes

ABSTRACT The way supermassive black holes (SMBHs) in Galactic Centres (GCs) accumulate their mass is not completely determined. At large scales, it is governed by galactic encounters, mass inflows connected to spirals arms and bars, or due to expanding shells from supernova (SN) explosions in the central parts of galaxies. The investigation of the latter process requires an extensive set of gas dynamical simulations to explore the multidimensional parameter space needed to frame the phenomenon. The aims of this paper are to extend our investigation of the importance of SNe for inducing accretion on to an SMBH and carry out a comparison between the fully hydrodynamic code flash and the much less computationally intensive code ring, which uses the thin shell approximation. We simulate 3D expanding shells in a gravitational potential similar to that of the GC with a variety of homogeneous and turbulent environments. In homogeneous media, we find convincing agreement between flash and ring in the shapes of shells and their equivalent radii throughout their whole evolution until they become subsonic. In highly inhomogeneous, turbulent media, there is also a good agreement of shapes and sizes of shells, and of the times of their first contact with the central 1-pc sphere, where we assume that they join the accretion flow. The comparison supports the proposition that an SN occurring at a galactocentric distance of 5 pc typically drives 1–3 M⊙ into the central 1 pc around the GC.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Scalar bounded-from-below conditions from Bayesian active learning

We present a procedure leveraging Bayesian deep active learning to rapidly produce highly accurate approximate bounded-from-below conditions for arbitrary renormalizable scalar potentials, in the form of a neural network which may be saved and exported for use in arbitrary parameter space scans. We explore the performance of our procedure on three different scalar potentials with either highly nontrivial or unknown symbolic bounded-from-below conditions (the most general two-Higgs doublet model, the three-Higgs doublet model, and a version of the Georgi-Machacek model without custodial symmetry). We find that we can produce fast and highly accurate binary classifiers for all three potentials. Furthermore, for the potentials for which no known symbolic necessary and sufficient conditions on boundedness-from-below exist, our classifiers substantially outperform some common approximate analytical methods, such as producing tractable sufficient but not necessary conditions or evaluating boundedness-from-below conditions for scenarios in which only a subset of the theory’s fields achieve vacuum expectation values. Our methodology can be readily adapted to any renormalizable scalar field theory. For the community’s use, we have developed a package, BFBrain, which allows for the rapid implementation of our analysis procedure on user-specified scalar potentials with a high degree of customizability. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2024

Cosmology of dark energy radiation

In this work, we quantify the cosmological signatures of dark energy radiation—a novel description of dark energy, which proposes that the dynamical component of dark energy is comprised of a thermal bath of relativistic particles sourced by thermal friction from a slowly rolling scalar field. For a minimal model with particle production emerging from first principles, we find that the abundance of radiation sourced by dark energy can be as large as Ω DER = 0.03, exceeding the bounds on relic dark radiation by three orders of magnitude. Although the background and perturbative evolution of dark energy radiation are distinct from Quintessence, we find that current and near-future cosmic microwave background and supernova data will not distinguish these models of dark energy. We also find that our constraints on all models are dominated by their impact on the expansion rate of the Universe. Considering extensions that allow the dark radiation to populate neutrinos, axions, and dark photons, we evaluate the direct detection prospects of a thermal background comprised of these candidates consistent with cosmological constraints on dark energy radiation. Our study indicates that a resolution of ~6 meV is required to achieve sensitivity to relativistic neutrinos compatible with dark energy radiation in a neutrino capture experiment on tritium. We also find that dark matter axion experiments lack sensitivity to a relativistic thermal axion background, even if enhanced by dark energy radiation, and dedicated search strategies are required to probe new parameter space. We derive constraints arising from a dark photon background from oscillations into visible photons, and find that viable parameter space can be explored with the late dark energy radiation experiment.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Mass reconstruction of heavy neutral leptons from stopped mesons

Heavy neutral leptons (HNLs), depending on their mass and mixing, can be efficiently produced in meson decays from the target or absorber in short- to medium-baseline accelerator neutrino experiments, leaving detectable signals through their decays inside the neutrino detectors. We show that the currently running ICARUS experiment at Fermilab can reconstruct the HNL mass and explore new HNL parameter space in the mass range of 70–190 MeV. The mass reconstruction is enabled by two ingredients: (i) simple two-body kinematics of HNL production from stopped kaon decays at the NuMI absorber, followed by HNL decay into a charged-lepton pair and neutrino at the detector, and (ii) high resolution of Liquid Argon Time Projection Chamber (LArTPC) detectors in reconstructing final state particles. Our mass reconstruction method is robust under realistic energy resolution and angular smearing of the charged leptons, and is applicable to any LArTPC detector. We also discuss the synergy between ICARUS and future facilities like DUNE near detector and PIP-II beam dump in probing the HNL parameter space. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Experimental Validation of a Command and Control Traffic Detection Model

Network intrusion detection systems (NIDS) are commonly used to detect malware communications, including command-and-control (C2) traffic from botnets. NIDS performance assessments have been studied for decades, but mathematical modeling has rarely been used to explore NIDS performance. This paper details a mathematical model that describes a NIDS performing packet inspection and its detection of malware's C2 traffic. Here, the paper further describes an emulation testbed and a set of cyber experiments that used the testbed to validate the model. These experiments included a commonly used NIDS (Snort) and traffic with contents from a pervasive malware (Emotet). Results are presented for two scenarios: a nominal scenario and a “stressed” scenario in which the NIDS cannot process all incoming packets. Model and experiment results match well, with model estimates mostly falling within 95 % confidence intervals on the experiment means. Model results were produced 70-3000 times faster than the experimental results. Consequently, the model's predictive capability could potentially be used to support decisions about NIDS configuration and effectiveness that require high confidence results, quantification of uncertainty, and exploration of large parameter spaces. Furthermore, the experiments provide an example for how emulation testbeds can be used to validate cyber models that include stochastic variability.

mathematical model↗
DOE OSTI2022

Projection-Based Model Reduction for Coupled Conduction—Enclosure Radiation Systems

We report a projection-based reduced order model (pROM) methodology has been developed for transient heat transfer problems involving coupled conduction and enclosure radiation. The approach was demonstrated on two test problems of varying complexity. The reduced order models demonstrated substantial speedups (up to 185×) relative to the full order model with good accuracy (less than 3% L ∞ error). An attractive feature of pROMs is that there is a natural error indicator for the ROM solution: the final residual norm at each time-step of the converged ROM solution. Using example test cases, we discuss how to interpret this error indicator to assess the accuracy of the ROM solution. The approach shows promise for many-query applications, such as uncertainty quantification and optimization. The reduced computational cost of the ROM relative to the full-order model (FOM) can enable the analysis of larger and more complex systems as well as the exploration of larger parameter spaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

AEOLUS: Advances in Experimental Design, Optimal Control, and Learning for Uncertain Complex Systems

The AEOLUS Center is dedicated to developing a unified optimization-under-uncertainty framework for (1) learning predictive models from data and (2) optimizing experiments, processes, and designs governed by these models, all driven by complex, uncertain energy systems. AEOLUS addressed the critical need for principled, rigorous, scalable, and structure-exploiting capabilities for exploring parameter and decision spaces of complex forward simulation models---the so-called outer loop. This report summarizes the work done under DE-SC0021077 on (1) nonlocal models for solidification problems, (2) a multifidelity method for a nonlocal diffusion model, and (3) multifidelity Monte Carlo methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Efficient and Selective Chemical Transformations in Highly Charged and Confined Nanodroplets

The acceleration of chemical reaction rates and the increased product selectivity in microdroplets compared to that in bulk solutions has become a topic of increasing interest that has been extensively characterized by electrospray ionization mass spectrometry (ESI-MS). However, the sources of this acceleration and the detailed relationships between droplet properties and resulting reaction rate acceleration are still under debate. Moreover, droplet properties are governed by multiple interrelated experimental parameters, i.e., electrospray voltage, solution flow rate, etc., which makes it difficult and time-consuming to explore this diverse parameter space using traditional manual experimental or computational approaches. In this work, we developed an automated experimental platform integrating reactions in controlled charged microdroplet environments with ESI-MS characterization and sequential hybrid Bayesian modeling, as well as an optimal experimental design framework, to achieve multidimensional parameter optimization for higher reaction turnover rates, based on a model reaction of tetraethylenepentamine (TEPA) with carbon dioxide. With the current platform, we have achieved automated scans with a range of electrospray voltages and solution flow rates, and determined and optimized parameter settings to achieve increased reaction turnovers. We have also linked this platform to the underlying properties of droplets via a hybrid model incorporating physics, high-level theoretical calculations, and machine learning (ML) approaches. The autonomous platform is broadly applicable to a range of chemical reactions relevant to DOE’s mission in chemical separations, catalysis, and materials synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Advances in Experimental Design, Optimal Control, and Learning for Uncertain Complex Systems (Final Report for AEOLUS)

The AEOLUS Center is dedicated to developing a unified optimization-under-uncertainty framework for: (1) learning predictive models from data; and (2) optimizing experiments, processes, and designs governed by these models, all driven by complex, uncertain energy systems. AEOLUS addresses the critical need for principled, rigorous, scalable, and structure-exploiting capabilities for exploring parameter and decision spaces of complex forward simulation models. This report summarizes the key highlights of our research during the period of performance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Preparing large area of thermochromic nanocomposite films for smart window application

The challenges posed by high building energy bill necessitate proactive implementation of energy-efficient strategies to minimize the uses of both electricity and heating gas and promote the use of free solar energy sources. "Smart" window films/glass, leveraging thermochromic vanadium dioxide (VO 2 ), offer an adaptive approach to harness solar energy, significantly reducing the thermal load of buildings. This is achieved by reflecting the infrared portion of the solar spectrum through a phase transition in the monoclinic M-phase (M) of VO 2 induced by heating. In this study, a scalable continuous flow synthesis process invented by Argonne was employed to explore a wide parameter space, targeting the controlled synthesis of monoclinic VO 2 (M) nanoparticles with well-controlled sizes and morphologies. Additionally, a doping strategy and surface modifications were utilized for high-throughput tuning of the metal-to-insulator transition temperature. Strategies to enhance the solar modulation properties of VO 2 nanoparticles in polymer films were investigated through (i) morphological transformation from spherical to nanorod structures, (ii) surface modification with low refractive index ligands, and (iii) incorporation of additional thermochromic materials for improved solar energy modulation and aesthetically appealing colors in smart films. Furthermore, the study outlines scaling-up synthesis methods for VO 2 nanoparticles in a continuous flow reactor using hydrazine monohydrate. This comprehensive investigation provides valuable insights into the upscaling synthesis and design of advanced VO 2 /polymer composite smart window films with enhanced functionality, solar energy modulation and visible light transmittance, driving the technology a step close for industrial application.

14 SOLAR ENERGY↗
DOE OSTI2022

Parametric model-order-reduction development for unsteady convection

A time-averaged error indicator with POD- h Greedy is developed to drive parametric model order reduction (pMOR) for 2D unsteady natural convection in a high-aspect ratio slot parameterized with the Prandtl number, Rayleigh number, and slot angle with respect to the gravity. The error indicator is extended to accommodate the energy equation and Leray regularization. Despite being two-dimensional and laminar, the target flow regime presents several challenges: 1) there is a bifurcation in the angle parameter space; 2) the solution can be multivalued, even at steady state; and 3) the solution exhibits spatio-temporal chaos at several points in the parameter space. The authors explore several reduced-order models (ROMs) and demonstrate that Leray-regularized Galerkin ROMs provide a robust solution approach for this class of flows. They further demonstrate that error-indicated pMOR can efficiently predict several QOIs, such as mean flow, mean Nusselt number and mean turbulent kinetic energy, even in the presence of a bifurcation. Finally, they show that spatio-temporal chaos can lead to lack of reproducibility in both the full-order model and the reduced-order model and that the variance in the full-order model provides a lower bound on the pMOR error in these cases.

leray regularization↗
DOE OSTI2025

Numerical simulations of liquid jetting with solid inclusions

The dynamics of finite-sized particles in fluids, and their influence on the overall flow, are of great interest across several industrial, environmental, and medical fields. In the context of inkjet printing, the presence of solid inclusions can be either intentional, as in additive manufacturing, or unintentional, as in standard printing processes. These inclusions can strongly impact the jetting process, causing effects such as jet asymmetry, bubble entrapment, and the formation of satellite droplets. Understanding and controlling particle behavior is therefore essential, particularly to predict how and when particles are ejected over multiple jetting cycles. It is therefore critical to develop reliable models that allow for a deeper understanding of the complex interplay between particle and fluid during the whole printing process. To address this, we present a tailored implementation of the Color-Gradient multicomponent Lattice Boltzmann Method for fully resolved three-dimensional (3D) simulations of multicycle liquid jetting with particles. Our method supports realistic parameter settings aligned with industrial inkjet systems, and we provide both qualitative and quantitative validation against experimental data. Additionally, we introduce a simplified model based on the Stokes drag law, in which solid particles are represented as point particles and do not influence the fluid flow. Despite this limitation, the model offers a computationally efficient means to explore the vast parameter space typically encountered in industrial applications, allowing, e.g., identifying critical ejection regions and estimating the number of cycles required for particle release. These qualitative insights are valuable for guiding and complement fully two-way coupled simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

The Physics of Core-Collapse Supernovae: Explosion Mechanism and Explosive Nucleosynthesis

Recent developments in multi-dimensional simulations of core-collapse supernovae have considerably improved our understanding of this complex phenomenon. In addition to that, one-dimensional (1D) studies have been employed to study the explosion mechanism and its causal connection to the pre-collapse structure of the star, as well as to explore the vast parameter space of supernovae. Nonetheless, many uncertainties still affect the late stages of the evolution of massive stars, their collapse, and the subsequent shock propagation. In this review, we will briefly summarize the state-of-the-art of both 1D and 3D simulations and how they can be employed to study the evolution of massive stars, supernova explosions, and shock propagation, focusing on the uncertainties that affect each of these phases. Finally, we will illustrate the typical nucleosynthesis products that emerge from the explosion.

Boccioli, Luca (ORCID:000000024819310X)↗
DOE OSTI2021

Analysis of Previously Classified White Dwarf–Main-sequence Binaries Using Data from the APOGEE Survey

We present analyses of near-infrared spectroscopic data from the Apache Point Observatory Galactic Evolution Experiment (APOGEE) survey for 45 previously confirmed or candidate white dwarf–main-sequence (WDMS) binaries identified by the optical Sloan Digital Sky Survey (SDSS) and LAMOST surveys. Among these 45 systems, we classify three as having red giant primaries in the LAMOST sample and 14 as young stellar object contaminants in the photometrically identified SDSS sample. From among the subsample of 28 systems that we confirm to have MS primaries, we derive and place limits on orbital periods and velocity amplitudes for 14. Seven systems have significant velocity variations that warrant a post-common-envelope (PCE) binary classification, four of which are newly classified, three of which are newly confirmed, and five for which we can derive full orbital parameters. If confirmed, one of these newly discovered systems (2M14544500+4626456) will have the second-longest orbital period reported for a typical compact PCE WDMS binary (P = 15.1 days). In addition to the seven above, we also recover and characterize with APOGEE data the well-known PCE WDMS systems EG UMa and HZ 9. We also investigate the overall metallicity distribution of the WDMS sample, which is a parameter space not often explored for these systems. Of note, we find one system (2M14244053+4929580) to be extremely metal-poor ([Fe/H] = − 1.42) relative to the rest of the near-solar sample. Additionally, the PCE systems in our sample are found to be, on average, higher in metallicity than their wide-binary counterparts, though we caution that with this small number of systems, the sample may not be representative of the overall distribution of WDMS systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Markov Chain Monte Carlo Predictions of Neutron-rich Lanthanide Properties as a Probe of r -process Dynamics

Lanthanide element signatures are key to understanding many astrophysical observables, from merger kilonova light curves to stellar and solar abundances. To learn about the lanthanide element synthesis that enriched our solar system, we apply the statistical method of Markov Chain Monte Carlo to examine the nuclear masses capable of forming the r-process rare-earth abundance peak. We describe the physical constraints we implement with this statistical approach and demonstrate the use of the parallel chains method to explore the multidimensional parameter space. We apply our procedure to three moderately neutron-rich astrophysical outflows with distinct types of r-process dynamics. We show that the mass solutions found are dependent on outflow conditions and are related to the r-process path. We describe in detail the mechanism behind peak formation in each case. We then compare our mass predictions for neutron-rich neodymium and samarium isotopes to the latest experimental data from the CPT at CARIBU. Here, we find our mass predictions given outflows that undergo an extended (n,γ)⇌(γ,n) equilibrium to be those most compatible with both observational solar abundances and neutron-rich mass measurements.

79 ASTRONOMY AND ASTROPHYSICS↗