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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Ab initio methods for polariton chemistry

Polariton chemistry exploits the strong interaction between quantized excitations in molecules and quantized photon states in optical cavities to affect chemical reactivity. Molecular polaritons have been experimentally realized by the coupling of electronic, vibrational, and rovibrational transitions to photon modes, which has spurred a tremendous theoretical effort to model and explain how polariton formation can influence chemistry. This tutorial review focuses on computational approaches for the electronic strong coupling problem through the combination of familiar techniques from ab initio electronic structure theory and cavity quantum electrodynamics, toward the goal of supplying predictive theories for polariton chemistry. Our aim is to emphasize the relevant theoretical details with enough clarity for newcomers to the field to follow, and to present simple and practical code examples to catalyze further development work.

Chemistry↗
DOE OSTI2025

Quantum simulation of boson-related Hamiltonians: techniques, effective Hamiltonian construction, and error analysis

Elementary quantum mechanics proposes that a closed physical system consistently evolves in a reversible manner. However, control and readout necessitate the coupling of the quantum system to the external environment, subjecting it to relaxation and decoherence. Consequently, system-environment interactions are indispensable for simulating physically significant theories. A broad spectrum of physical systems in condensed-matter and high-energy physics, vibrational spectroscopy, and circuit and cavity QED necessitates the incorporation of bosonic degrees of freedom, such as phonons, photons, and gluons, into optimized fermion algorithms for near-future quantum simulations. In particular, when a quantum system is surrounded by an external environment, its basic physics can usually be simplified to a spin or fermionic system interacting with bosonic modes. Nevertheless, troublesome factors such as the magnitude of the bosonic degrees of freedom typically complicate the direct quantum simulation of these interacting models, necessitating the consideration of a comprehensive plan. This strategy should specifically include a suitable fermion/boson-to-qubit mapping scheme to encode sufficiently large yet manageable bosonic modes, and a method for truncating and/or downfolding the Hamiltonian to the defined subspace for performing an approximate but highly accurate simulation, guided by rigorous error analysis. In this pedagogical tutorial review, we aim to provide such an exhaustive strategy, focusing on encoding and simulating certain bosonic-related model Hamiltonians, inclusive of their static properties and time evolutions. Specifically, we emphasize two aspects: (1) the discussion of recently developed quantum algorithms for these interacting models and the construction of effective Hamiltonians, and (2) a detailed analysis regarding a tightened error bound for truncating the bosonic modes for a class of fermion-boson interacting Hamiltonians.

bosonic Hamiltonian↗
DOE OSTI2023

Quantitative elemental imaging in eukaryotic algae

Abstract All organisms, fundamentally, are made from the same raw material, namely the elements of the periodic table. Biochemical diversity is achieved by how these elements are utilized, for what purpose, and in which physical location. Determining elemental distributions, especially those of trace elements that facilitate metabolism as cofactors in the active centers of essential enzymes, can determine the state of metabolism, the nutritional status, or the developmental stage of an organism. Photosynthetic eukaryotes, especially algae, are excellent subjects for quantitative analysis of elemental distribution. These microbes utilize unique metabolic pathways that require various trace nutrients at their core to enable their operation. Photosynthetic microbes also have important environmental roles as primary producers in habitats with limited nutrient supplies or toxin contaminations. Accordingly, photosynthetic eukaryotes are of great interest for biotechnological exploitation, carbon sequestration, and bioremediation, with many of the applications involving various trace elements and consequently affecting their quota and intracellular distribution. A number of diverse applications were developed for elemental imaging, allowing subcellular resolution, with X-ray fluorescence microscopy (XFM, XRF) being at the forefront, enabling quantitative descriptions of intact cells in a non-destructive method. This Tutorial Review summarizes the workflow of a quantitative, single-cell elemental distribution analysis of a eukaryotic alga using XFM.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Considerations in upconversion: A practical guide to sum-frequency generation spectrometer design and implementation

Here, in this tutorial review, we discuss how the choice of upconversion pulse shape in broadband vibrational sum-frequency generation (SFG) spectrometer design impacts the chemical or physical insights one can obtain from a set of measurements. A time-domain picture of a vibrational coherence being mapped by a second optical field is described and the implications of how this mapping, or upconversion process, takes place are given in the context of several popular and emerging approaches found in the literature. Emphasis is placed on broadband frequency-domain measurements, where the choice of upconversion pulse enhances or limits the information contained in the SFG spectrum. We conclude with an outline for a flexible approach to SFG upconversion using pulse-shaping methods and a simple guide to design and optimize the associated instrumentation.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Precision dispersive approaches versus unitarized chiral perturbation theory for the lightest scalar resonances $\sigma /f_0(500) $ and $\kappa /K_0^*(700) $

For several decades, the $\sigma /f_0(500) $ and $\kappa /K_0^*(700) $ resonances have been subject to long-standing debate. Both their existence and properties were controversial until very recently. In this tutorial review, we compare model-independent dispersive and analytic techniques versus unitarized Chiral Perturbation Theory, when applied to the lightest scalar mesons $\sigma /f_0(500) $ and $\kappa /K_0^*(700) $. Here, the former have settled the long-standing controversy about the existence of these states, providing a precise determination of their parameters, whereas unitarization of chiral effective theories allows us to understand their nature, spectroscopic classification and dependence on QCD parameters. Here we review in a pedagogical way their uses, advantages and caveats.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Method—Using Microelectrodes to Explore Solid Polymer Electrolytes

Solid polymer electrolytes are an emerging technology in electrochemistry driven by their use in energy applications such as fuel cells, electrolyzers, and solid-state batteries. Compared to traditional liquid electrolytes, solid polymer electrolytes provide safer, cheaper, and potentially improved device performance. However, there is a lack of standard experimental methods for studying solid electrolytes. Microelectrodes have inherent benefits capable of filling this experimental gap due primarily to their integration into model electrochemical cells with solid electrolytes that represent complex interfaces, enabling additional insight into reaction processes. In this tutorial review, we explore the use of microelectrodes to study solid polymer electrolytes, beginning with a brief history of the field including common experimental cell designs and their benefits and drawbacks. Methods of evaluating essential kinetic and mass-transport parameters are then examined. In addition, the key studies of the past 30 years utilizing microelectrode cells and solid polymer electrolytes are summarized, with important results highlighted and compared. Finally, future studies of solid polymer electrolytes with microelectrodes and potential new avenues of research are commented on.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Advanced User Interface Capabilities [Slides]

This tutorial will review the data plotting and geometry visualization capabilities in the Fulcrum user interface. This tutorial will help you become familiar with Fulcrum’s 2D plot, and 2D and 3D geometry visualization features. You will learn how to identify plottable data items, compose and export plot and plot data for SCALE plot formats (SDF, Ampx MG/CE, PLT, F71, PTP, SPF, ORIGEN Gamma data, etc.) and visualize, navigate, cut, hide, and export the geometry and spatial data (fission-, dose-map, etc.) overlays in 2D and 3D. No prior experience with SCALE is required. Attendees can follow along using 6.3.0-beta.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Practical Introduction to Benchmarking and Characterization of Quantum Computers

Rapid progress in quantum technology has transformed quantum computing and quantum information science from theoretical possibilities into tangible engineering challenges. Breakthroughs in quantum algorithms, quantum simulations, and quantum error correction are bringing useful quantum computation closer to fruition. These remarkable achievements have been facilitated by advances in quantum characterization, verification, and validation (QCVV). QCVV methods and protocols enable scientists and engineers to scrutinize, understand, and enhance the performance of quantum information-processing devices. In this tutorial, we review the fundamental principles underpinning QCVV, and introduce a diverse array of QCVV tools used by quantum researchers. We define and explain QCVV’s core models and concepts—quantum states, measurements, and processes—and illustrate how these building blocks are leveraged to examine a target system or operation. We survey and introduce protocols ranging from simple qubit characterization to advanced benchmarking methods. Along the way, we provide illustrated examples and detailed descriptions of the protocols, highlight the advantages and disadvantages of each, and discuss their potential scalability to future large-scale quantum computers. This tutorial serves as a guidebook for researchers unfamiliar with the benchmarking and characterization of quantum computers, and also as a detailed reference for experienced practitioners.

open quantum systems & decoherence↗
DOE OSTI2020

Tutorial on forming through-silicon vias

Through-silicon vias (TSVs) are a critical technology for three-dimensional integrated circuit technology. These through-substrate interconnects allow electronic devices to be stacked vertically for a broad range of applications and performance improvements such as increased bandwidth, reduced signal delay, improved power management, and smaller form-factors. There are many interdependent processing steps involved in the successful integration of TSVs. This article provides a tutorial style review of the following semiconductor fabrication process steps that are commonly used in forming TSVs: deep etching of silicon to form the via, thin film deposition to provide insulation, barrier, and seed layers, electroplating of copper for the conductive metal, and wafer thinning to reveal the TSVs. Recent work in copper electrochemical deposition is highlighted, analyzing the effect of accelerator and suppressor additives in the electrolyte to enable void-free bottom-up filling from a conformally lined seed metal.

42 ENGINEERING↗
DOE OSTI2022

Solar and Storage Techno-Economic Analysis Tutorial for the IEEE Photovoltaic Specialist Conference (PVSC)

This tutorial will highlight the most recent efforts from the National Renewable Energy Laboratory (NREL) to track solar photovoltaic (PV) technology trends and manufacturing costs, project levelized cost of electricity (LCOE), and project levelized cost of solar plus storage (LCOSS) for systems across the globe. We will begin with an overview of the global PV supply chain and 2021 benchmark input data for NREL's crystalline silicon (c-Si) and thin film PV module manufacturing cost models. The framework that we follow and will review during this tutorial provides a methodology to prepare bottom-up manufacturing cost models including the items within the U.S. Generally Accepted Accounting Principles (GAAP) and the International Financial Reporting Standards (IFRS). For the polysilicon, wafer, cell conversion, and module assembly steps of the c-Si supply chain, and for thin film modules, we will review input data and methods useful for calculating the costs of goods sold (COGS); research and development (R&D) expenses; and sales, general, and business administration (S, G, &A) expenses. This 2021 benchmark analysis is compiled for state-of-the-art c-Si and thin film module manufacturing. We will also review methods for our 2021 system benchmark costs calculations and LCOE technoeconomic analysis of PV systems and solar plus storage systems. Next generation technologies that lower PV manufacturing and installation costs, reduce operations and maintenance (O&M) expenses, and improve system energy yield will also be highlighted. Techniques for comparing LCOE performance will also be reviewed. We look forward to sharing NREL's extensive work in these areas and discussing ideas for future directions.

cost models↗
DOE OSTI2021

Lithium, a path to make fusion energy affordable

In this tutorial article, we review the technological, physics, and economic basis for a magnetic fusion device utilizing a flowing liquid lithium divertor (molten metal velocity in the range of cm/s) and operating in a low-recycling plasma regime. When extrapolated to magnetic fusion reactor scale, the observed effects of a liquid lithium boundary on recycling reduction, confinement increase, and anomalous heat transport mitigation may offer a fundamentally distinct and promising alternative route to fusion energy production. In addition, this lithium-driven low recycling regime could accelerate fusion’s commercial viability since such a device would be smaller, dramatically decreasing plant and electricity costs if all technological complexities are solved. First, the theoretical basis of the energy confinement and fusion performance as well as the related possibilities of low recycling regimes driven by flowing lithium plasma-facing components are reviewed. Then the paper emphasizes the technological obstacles that need to be overcome for developing the necessary systems for such a flowing liquid lithium solution at reactor scale and details how many of these have been overcome at laboratory and/or proof-of-concept scale. Finally, the current and planned scientific and engineering endeavors being performed at the University of Illinois at Urbana-Champaign regarding this alternative reactor option are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Data Needs for Modeling Low-Temperature Non-Equilibrium Plasmas: The LXCat Project, History, Perspectives and a Tutorial

Technologies based on non-equilibrium, low-temperature plasmas are ubiquitous in today’s society. Plasma modeling plays an essential role in their understanding, development and optimization. An accurate description of electron and ion collisions with neutrals and their transport is required to correctly describe plasma properties as a function of external parameters. LXCat is an open-access, web-based platform for storing, exchanging and manipulating data needed for modeling the electron and ion components of non-equilibrium, low-temperature plasmas. The data types supported by LXCat are electron- and ion-scattering cross-sections with neutrals (total and differential), interaction potentials, oscillator strengths, and electron- and ion-swarm/transport parameters. Online tools allow users to identify and compare the data through plotting routines, and use the data to generate swarm parameters and reaction rates with the integrated electron Boltzmann solver. In this review, the historical evolution of the project and some perspectives on its future are discussed together with a tutorial review for using data from LXCat.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Conductivity Spectroscopy for Investigation and Discovery of Photovoltaic Materials

Conductivity spectroscopy is an extremely powerful set of methods for probing the properties of optoelectronic materials, especially photovoltaics, where photoconductivity is one of the best spectroscopic proxies for performance. Despite this power, they are substantially less commonly used than time-resolved photoluminescence (for instance) because they tend to be more expensive to implement (THz) and/or require specialized knowledge (GHz) to construct instruments, which are not widely available. The goal of this review is to illustrate the utility of these experiments in the discovery and study of photovoltaic absorber materials and simultaneously make them more accessible to the community by providing a central tutorial resource. We provide a comprehensive review of how conductivity spectroscopy has developed over the past decade and been applied in the discovery and development of photovoltaic materials, with a primary focus on emerging solution-processable technologies. Along the way we aim to demystify conductivity spectroscopy with focused tutorial sections that explain the physical models used to fit the data and illustrate how to think about “high-frequency conductivity”.

14 SOLAR ENERGY↗
DOE OSTI2022

Foreword to special issue: Papers from the 63rd annual meeting of the APS Division of Plasma Physics, November 8–12, 2021

The 63rd annual meeting of the APS Division of Plasma Physics (DPP) was held on November 8–12, 2021 in Pittsburgh at the David Lawrence Convention Center with both a live (in person) component and a virtual component. Following guidance from an APS COVID task force, all in-person attendees were fully vaccinated and masked. More than 800 physicists attended, safely, in-person. With both virtual and on-site participants, discussions were lively, and the research presentations showed unmatched mastery in the modern observation, theory, simulation, and manipulation of plasma. The presentations included four invited review talks, 97 invited talks, four tutorials, and four presentations from this year's prize and award recipients. There were more than 1200 contributed poster presentations and 725 contributed oral presentations. Including both in-person and remote attendees, DPP 2021 had a record of 2232 participants. As a hybrid meeting, in-person presentations of all invited presentations were broadcast live and were accompanied by a Q&A discussion. Contributed oral and poster presentations were prerecorded along with options to schedule in-person discussions on demand. Five mini-conferences were held: “Gatekeeper Workshop: Creating a Diverse, Equitable, and Inclusive Pipeline,” “Collisionless Shocks in Laboratory and Space Plasmas,” “The High Repetition Rate Frontier in High-Energy-Density Physics,” “Measuring and Modeling Plasma Surface Interactions,” and “The Second Mini-Conference on Machine Learning, Data Science and Artificial Intelligence in Plasma Research.” Finally, on the day before the official start of the meeting, an afternoon “for students, by students” included lightning talks, plasma trivia, and an informal occasion to connect with other students, learn how to get the most from the DPP Annual Meeting, and share successful ways to connect with colleagues and advance their professional careers.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Tutorial - Electric Motor and Integrated Traction Drive Thermal Management

The share of vehicles with fully electric propulsion systems is constantly increasing, and so is their traction drive power. The continuous push to increase power of electric vehicle (EV) traction drives necessitates their efficient cooling to prevent damage to temperature sensitive components of the drive system and achieving higher power outputs in a smaller footprint. With increasing power and power density of electric traction drives, their thermal management is becoming increasingly challenging. This tutorial will provide an overview of thermal management approaches for electric motors and power electronics in EV applications. It will review examples of current industry solutions for power-dense electric motor cooling, power electronics (inverter) cooling, their integration concepts and thermal management system solutions. We'll look at the advantages and challenges of power electronics integration into a single traction drive unit and respective thermal management system concepts. We'll talk about barriers to implementation of a unified thermal management system. The tutorial will also review key aspects of thermal management system design: modeling and simulation using FEA and CFD tools, experimental characterization, and general workflow for thermal management system evaluation.

ADVANCED PROPULSION SYSTEMS,DIRECT ENERGY CONVERSI↗
DOE OSTI2021

The fluorescence quantum yield parameter in Förster resonance energy transfer (FRET)—Meaning, misperception, and molecular design

The fluorescence quantum yield parameter in Förster resonance energy transfer (FRET) processes underpins vital phenomena ranging from light harvesting in photosynthesis to design of sensors for monitoring physiological processes. The criteria for choosing a donor for use in FRET processes include chemical features (solubility, bioconjugatability, synthetic accessibility, and stability) as well as photophysical properties pertaining to absorption (wavelength and molar absorption coefficient) and fluorescence (wavelength and fluorescence quantum yield). The value of the donor fluorescence quantum yield (Φf, or emphatically, Φf(D)) alone has sometimes been thought (erroneously) to place a ceiling on the possible quantum yield of energy transfer (Φtrans). A high value of the donor Φf, while attractive, is not at all essential; indeed, many valuable candidates for use as FRET donors have likely been excluded on the basis of this injudiciously applied filter. Such disregard is unwarranted. In this tutorial overview, the equations for FRET are reviewed along with pertinent core concepts in photophysics. An analogy using simple hydraulics provides a pedagogical tool for the non-aficionado to better understand photochemical kinetics. Ten examples are presented of donor–acceptor systems with donors that exhibit a range of Φf values (0.60, 0.59. 0.21, 0.17, 0.12, 0.118, 0.04, 0.018, 0.007, and 0.003; i.e., 60%–0.3%), yet for each corresponding donor–acceptor pair, the value of Φtrans is at least 0.70 and in some cases nearly 1.00 (i.e., 70%–100%). The systems encompass protein, synthetic inorganic, and synthetic organic architectures. The objectives of this illustrative review are to deepen understanding of FRET and to broaden molecular design considerations by enabling selection from among a far richer set of donors for use in FRET processes.

Lindsey, Jonathan S. (ORCID:0000000248722040)↗
DOE OSTI2020

Frequent Fulcrum Functions: The Basics of SCALE’s Graphical User Interface [Slides]

This tutorial introduces the Fulcrum graphical user interface and the basic functions that enhance the common activities of creating, editing, navigating, executing, and visualizing SCALE input files. This tutorial will help you become familiar with the Fulcrum input file text editor and the integrated input development environment features of autocompletion, automatic checking, cursor context, and input navigation. In addition, the Fulcrum and SCALE runtime environment will be reviewed to improve the understanding of job execution workflow. This tutorial does not cover data and geometry plotting. Please see the Advanced User Interface Capabilities tutorial for details regarding plotting data and geometry. No prior experience with SCALE is required. You can follow along using SCALE 6.2 or 6.3-beta.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Tutorial: Machine Learning and Artificial Intelligence in Batteries

Machine learning (ML) promises to compress the time needed to characterize battery performance, lifetime and safety. By coupling ML with physical models and metrics, that learning can bridge across materials, chemistries and cell designs. This tutorial will discuss the most popular ML techniques and resources and review recent work in the electrochemical literature. Applications include materials discovery, image recognition for quantitative microscopy analysis, fast charge algorithm development and life prediction.

47 OTHER INSTRUMENTATION↗