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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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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Metastable doubly threaded [3]rotaxanes with a large macrocycle

Ring size is a critically important parameter in many interlocked molecules as it directly impacts many of the unique molecular motions that they exhibit. Reported herein are studies using one of the largest macrocycles reported to date to synthesize doubly threaded [3]rotaxanes. A large ditopic 46 atom macrocycle containing two 2,6-bis(N-alkyl-benzimidazolyl)pyridine ligands has been used to synthesize several metastable doubly threaded [3]rotaxanes in high yield (65–75% isolated) via metal templating. Macrocycle and linear thread components were synthesized and self-assembled upon addition of iron(II) ions to form the doubly threaded pseudo[3]rotaxanes that could be subsequently stoppered using azide–alkyne cycloaddition chemistry. Following demetallation with base, these doubly threaded [3]rotaxanes were fully characterized utilizing a variety of NMR spectroscopy, mass spectrometry, size-exclusion chromatography, and all-atom simulation techniques. Critical to the success of accessing a metastable [3]rotaxane with such a large macrocycle was the nature of the stopper group employed. By varying the size of the stopper group it was possible to access metastable [3]rotaxanes with stabilities in deuterated chloroform ranging from a half-life of <1 minute to ca. 6 months at room temperature potentially opening the door to interlocked materials with controllable degradation rates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Magnesium oxide at extreme temperatures and pressures studied with first-principles simulations

We combine two first-principles computer simulation techniques, path integral Monte Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with densities ranging from 0.35 to 71 g cm -3 and temperatures ranging from 10 000 K to 5 × 10 8 K. These conditions are relevant for the interiors of giant planets and stars as well as for shock wave compression measurements and inertial confinement fusion experiments. We study the electronic structure of MgO and the ionization mechanisms as a function of density and temperature. We show that the L-shell orbitals of magnesium and oxygen hybridize at high density. This results in a gradual ionization of the L-shell with increasing density and temperature. In this regard, MgO behaves differently from pure oxygen, which is reflected in the shape of the MgO principal shock Hugoniot curve. The curve of oxygen shows two compression maxima, while that of MgO shows only one. We predict a maximum compression ratio of 4.66 to occur for a temperature of 6.73 × 10 7 K. Lastly, we research how multiple shocks and ramp waves can be used to cover a large range of densities and temperatures.

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

Preface for the Sherwood Fusion Theory 2023 special collection

Pursuing controlled fusion is a monumental endeavor that promises to unlock a transformational source of clean energy. Here, the International Sherwood Fusion Theory Conference is a crucial platform for researchers to discuss the physics governing plasmas in fusion-relevant configurations. From exploring the fundamental properties of plasma to cutting-edge computer simulation techniques, this conference fosters innovation and collaboration, propelling us closer to realizing the dream of a fusion-powered future.

Beidler, Matthew T. [Oak Ridge National Laboratory↗
DOE OSTI2021

Passive deconfinement of runaway electrons using an in-vessel helical coil

A helical coil designed to passively generate non-axisymmetric fields during a plasma disruption is shown (via electromagnetic analysis, linear MHD modeling, and relativistic drift orbit tracing) to be effective at deconfining runaway electrons (REs) on a time scale significantly faster than the plasma current quench. Magnetic equilibria from DIII-D RE-producing scenarios are used to calculate the toroidal electric field generated during the current quench phase of a disruption, which in turn drives current in the proposed n = 1 in-vessel helical coil, without the need for any external power supplies or disruption detection or prediction techniques. Simulations of the plasma evolution using the TokSys GS Evolve code predict the inductive coupling of coil currents up to 12% of the pre-disruption plasma current into the helical coil. The coil geometry is parametrically varied to maximize both the non-resonant and resonant components of the 3D magnetic perturbation, resulting in δB/B ≈ 10 –2 and a vacuumisland overlapwidth of up to 0.7ψ N . The REORBIT module of the MARS-F code is used to model the full non-axisymmetric magnetic field and trace RE drift orbits to determine the effect on RE deconfinement, with up to 70% of the RE orbits lost after 0.2 ms. A two-stage evolution of the RE orbit loss fraction is observed to be caused by resonant trapping between multiple magnetic island chains. Finally, electromagnetic and thermal stresses on the coil are calculated to be within operational limits for installation in DIII-D, and scale favorably to a reactor-size device. Furthermore, these findings motivate future experimental study of the helical coil concept in DIII-D or other tokamaks.

3D coil↗
DOE OSTI2021

Transient quasi-periodic oscillations at γ-rays in the TeV blazar PKS 1510-089

ABSTRACT We present periodicity search analyses on the γ-ray light curve of the TeV blazar PKS 1510-089 observed by the Fermi Large Area Telescope. We report the detection of two transient quasi-periodic oscillations: A 3.6-d QPO during the outburst in 2009 that lasted five cycles (MJD 54906–54923); and a periodicity of 92 d spanning over 650 d from 2018 to 2020 (MJD 58200–58850), which lasted for seven cycles. We employed the Lomb–Scargle periodogram, Weighted Wavelet Z-transform, redfit, and the Monte Carlo light-curve simulation techniques to find any periodicity and the corresponding significance. The 3.6-d QPO was detected at a moderate significance of ∼3.5σ, while the detection significance of the 92-d QPO was ∼7.0σ. We explore a few physical models for such transient QPOs including a binary black hole system, precession of the jet, a non-axisymmetric instability rotating around the central black hole near the innermost stable circular orbit, the presence of quasi-equidistant magnetic islands inside the jet, and a geometric model involving a plasma blob moving helically inside a curved jet.

Roy, Abhradeep (ORCID:0000000249984560)↗
DOE OSTI2022

Liquid-Liquid Transition in Water from First Principles

A long-standing question in water research is the possibility that supercooled liquid water can undergo a liquid-liquid phase transition (LLT) into high- and low-density liquids. Here, we used several complementary molecular simulation techniques to evaluate the possibility of an LLT in an ab initio neural network model of water trained on density functional theory calculations with the SCAN exchange correlation functional. We conclusively show the existence of a first-order LLT and an associated critical point in the SCAN description of water, representing the first definitive computational evidence for an LLT in water from first principles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Monte Carlo Simulations of Crystal Defects in Open Ensembles

Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. This longstanding challenge is overcome with a new Hamiltonian Monte Carlo method that samples energy-biased gradual transformations. In conclusion, the method enables free energy calculations for nonideal point defects and the direct prediction of finite-temperature interface structures.

Grain boundaries↗
DOE OSTI2026

Atomistic Simulation of Glasses and Amorphous Materials: Challenges and Opportunities for the Next Decade

Atomistic simulations have become indispensable tools for understanding glass structure, dynamics, and properties, yet persistent challenges limit their predictive power. This perspective examines three interconnected issues, namely glass formation procedures, interatomic potential development, and machine learning applications, which emerged from the 5th International Workshop on Challenges of Atomistic Simulations of Glasses and Amorphous Materials. We identify convergent community priorities for (i) standardized validation protocols, (ii) curated benchmark datasets with complete metadata, and (iii) open repositories for glasses. A systematic was forward is provided by a hierarchical validation framework for assessing the structural fidelity, property prediction, and behavioral realism of simulation techniques. Looking ahead, transformative advances are promised by the fusion of classical techniques with machine learning based approaches, for instance, by integrating swap Monte Carlo with machine-learning (ML) potentials, leveraging foundation models through transfer learning, and finetuning ML potentials with experimental data. Progress depends on the community committing to validated models, reproducible protocols, and sustained data sharing.

Krishnan, N. M. Anoop↗
DOE OSTI2022

Descriptor Aided Bayesian Optimization for Many-Level Qualitative Variables With Materials Design Applications

Abstract Engineering design often involves qualitative and quantitative design variables, which requires systematic methods for the exploration of these mixed-variable design spaces. Expensive simulation techniques, such as those required to evaluate optimization objectives in materials design applications, constitute the main portion of the cost of the design process and underline the need for efficient search strategies—Bayesian optimization (BO) being one of the most widely adopted. Although recent developments in mixed-variable Bayesian optimization have shown promise, the effects of dimensionality of qualitative variables have not been well studied. High-dimensional qualitative variables, i.e., with many levels, impose a large design cost as they typically require a larger dataset to quantify the effect of each level on the optimization objective. We address this challenge by leveraging domain knowledge about underlying physical descriptors, which embody the physics of the underlying physical phenomena, to infer the effect of unobserved levels that have not been sampled yet. We show that physical descriptors can be intuitively embedded into the latent variable Gaussian process approach—a mixed-variable GP modeling technique—and used to selectively explore levels of qualitative variables in the Bayesian optimization framework. This physics-informed approach is particularly useful when one or more qualitative variables are high dimensional (many-level) and the modeling dataset is small, containing observations for only a subset of levels. Through a combination of mathematical test functions and materials design applications, our method is shown to be robust to certain types of incomplete domain knowledge and significantly reduces the design cost for problems with high-dimensional qualitative variables.

Engineering↗
DOE OSTI2020

Review—Development of Highly Active and Durable Hybrid Compressive Platinum Lattice Catalysts for Polymer Electrolyte Membrane Fuel Cells: Mathematical Modeling and Experimental Work

This review provides a comprehensive overview on the development of highly active and durable platinum catalysts with ultra-low Pt loadings for polymer electrolyte membrane fuel cells (PEMFCs) through a combined mathematical modeling and experimental work. First, simulation techniques were applied to evaluate the validity of the Tafel approximation for the calculation of the mass activity (MA) and specific activity (SA). A one-dimensional agglomeration model was developed and solved to understand the effects of exchange current density, porosity, agglomerate size, Nafion ® film thickness, and Pt loading on the MA and SA. High porosity (> 60%) and agglomerations at high Pt loadings cause the loss of the Tafel approximation and consequently the decrease in MA and SA. A new structure parameter was introduced to estimate the real porous structure using the fractal theory. The volumetric catalyst density was corrected by the fractal dimension (measured by Hg porosimetry), which gave a good agreement with the experimental values. The loading-dependent Tafel equation was then derived, which contains both the utilization and the non-linear scaling factor. Second, activated carbon composite support (ACCS) with optimized surface area, porosity, pore size, and pore size distribution was developed. The hydrophilic/hydrophobic ratio, structural properties (amorphous/crystalline ratio), and the number of active sites were optimized through metal-catalyzed pyrolysis. Stability of ACCS and Pt/ACCS were evaluated using an accelerated stress test (AST). The results indicated that Pt/ACCS showed no significant loss of MA and power density after 5,000 cycles at 1.0–1.5 V, while the commercial Pt/C catalysts showed drastic losses of MA and power density. Finally, monolayers of compressed Pt (core–shell-type Pt 3 Co 1 ) catalysts were structured by diffusing Co atoms (previously embedded in ACCS) into Pt. Compressive Pt lattice (Pt * ) catalysts were synthesized through an annealing procedure developed at the University of South Carolina (USC). The Pt * /ACCS catalyst showed high initial power density (rated) of 0.174 g Pt kW −1 and high stability (24 mV loss) at 0.8 A cm −2 after 30,000 cycles (0.6–1.0 V). The outstanding performance of Pt * /ACCS is due to the synergistic effect of ACCS and compressive Pt * lattice.

25 ENERGY STORAGE↗
DOE OSTI2024

Simulations of field emitters and multipacting in PIP-II Single Spoke Resonator Type-2

It has been found in benchmark tests that some Single Spoke Resonator Type-2 (SSR2) cavities have early field emission onset as well as strong multipacting barriers. A longstanding hypothesis is that field-emitted electrons in the high electric field accelerating gap can migrate and ignite multipacting bands in the low electric field regions of the cavity periphery. In this study, we use simulation techniques to examine multipacting behavior in SSR2 cavities from electrons seeded in common field emitter locations. Additionally, we investigated seed locations for areas in SSR2 cavities which may have poor coverage during high pressure water rinsing and compared the multipacting behavior.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Study of light nuclei by polarization observables in electron scattering

Electron-induced proton, neutron and deuteron knock-out remains the most versatile probe of the electro-magnetic properties and spin structure of light nuclei. The advent of highly polarized beams and targets and improvements in recoil polarization methods, as well as analysis and simulation techniques, have enabled us to study the static and dynamical properties of few-body systems with unprecedented precision. Recent experiments at Jefferson Lab and MAMI are presented and put into perspective of state-of-the art Faddeev calculations, with focus on the ^\mathbf{3}\mathbf{He} 3 𝐇 𝐞 nucleus.

Sirca, Simon↗
DOE OSTI2020

Introduction to the Monte Carlo Method [Slides]

The goal here is to introduce you to the Monte Carlo (MC) method. MC is a very powerful simulation technique. Very simple examples will be used. Potential MC users have diverse backgrounds, but you should see from the examples how the method could be applied to your field of study.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Analyzing Black Hole X-Rays with Simulations

We generate synthetic X-ray spectra of black holes from large-scale 3D GRMHD simulations performed on HPC machines. Here are a sampling of model spectra, characterized by the parameters indicated in the diagram below. The dashed red lines show power law fits to the parts of the spectrum observed by the X-ray telescope NuSTAR. How well these model spectra compare to real data helps us to characterize the physical realism of the underlying simulation techniques.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

CARPE DIEM: Coupled Algorithms for Robust Partitioning of Equations for the Dynamic Interactions of Evolving Materials

From aircraft design to non-proliferation, technical and policy decisions are becoming increasingly reliant on simulation of complex, real-world, multi-physics systems involving multiple interacting domains. As the power of computers has grown, deficiencies associated with traditional low-order-accurate mechanisms for inter-domain coupling have become increasingly apparent. The CARPE DIEM project addressed such deficiencies in the context of fluid-structure interaction (FSI) by developing new algorithms and simulation techniques that are based on a novel and rigorous mathematical approach and that are designed for efficiency on modern high-performance computing platforms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Advanced Physics Models for Particle-Particle Interactions (UCD final report)

The LDRD "Advanced Physics Models for Particle-Particle Interactions” collaborative research with Professor Jennifer Sinclair Curtis and PhD student Chanh Nguyen at the University of California, Davis involved meso-scale, discrete element method (DEM) modeling of micron-sized particles impacting a substrate. Using DEM, physical insight into the details of particle response upon impact can be obtained. Such details provide the type of information necessary to enhance existing continuum or macro-scale simulation tools so that modeling for material strength and particle breakage models is based on particle physics versus empirical relationships. While molecular dynamics simulations of atoms can also provide physical insight into the particle response to impact, the scale of particles that are treated is on the order of angstroms, not microns. This study gives evidence to the ability of the DEM simulation technique to provide such fundamental, detailed insight for micron-sized particles as a function of particle properties and impact velocity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Post-Marcus Theory and Simulation of Interfacial Charge Transfer Dynamics in Organic Semiconducting Materials (Final Report)

The research program developed, validated and applies predictive computational protocols for calculating charge transfer (CT) rates in complex molecular systems, including molecular dyads and triads in liquid solution and solid-state organic semiconducting (OSC) materials. We have established a transformative computational scheme that goes beyond widely used simplifications, to achieve realistic descriptions of CT processes. The approach properly addresses the contribution of molecular environment at ambient conditions to CT processes. Our approach achieves unique insight on investigated CT processes in relevant experimental efforts. The collaborative team included three principal investigators (PIs), with complimentary expertise in classical molecular dynamics simulations and data science (Cheung), state-of-the-art electronic structure calculations (Dunietz), and cutting-edge theory and simulation techniques for modeling energy, charge and coherence transfer dynamics in molecular systems (Geva).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Semiconductor Nanostructures by Scientific Design (Final Technical Report)

We developed and used quantum simulation techniques to predict structural, electronic, optical and thermal properties affecting the scientific design of semiconductor nanostructures. We focused on the study of surfaces and interfaces at the nanoscale, in particular embedding and solvation of semiconductor nanoparticles, and provided a microscopic description of nanostructured materials in realistic environments, directly comparable with experimental conditions. We addressed three major problems: (i) the design of realistic structural models of integrated nanostructures, e.g. quantum dots embedded in solid matrices and nanostructures immersed in fluids; (ii) the development of efficient and accurate calculations to describe the excited state properties of nanostructures, beyond standard Density Functional Theory, so as to understand and predict electronic properties involved in renewable energy applications, for example solar conversion devices. In particular we developed and used methods based on a many body perturbation theory. (iii) the development of calculations of heat transport properties of nanostructured materials, for thermoelectric applications, including predictive calculations of thermal and electrical conductivity and of Seebeck coefficients. Specifically, we developed and used methods based on the Boltzmann transport equation and molecular dynamics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗