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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Modelling single atom catalysts for water splitting and fuel cells: A tutorial review

Here, in this tutorial review, we report the state-of-the-art of the modeling approaches of Single Atom Catalysts (SAC) for water splitting and fuel cells reactions. The discussion applies for Hydrogen Evolution Reaction (HER), Oxygen Reduction Reaction (OER), Hydrogen Oxidation Reaction (HOR), and Oxygen Reduction Reaction (ORR). The main scope of this work is to underline the relevant aspects of SACs modelling. On the one hand, the review could help computational chemists aiming to start the study of SACs. On the other hand, experimentalists could find the critical analysis of DFT results of interest to understand better the strengths and weaknesses of simulations, and how to interpret computational results. After an introductory section of SACs, we start by briefly presenting the state-of-the-art methodologies. Then, we analyze the critical aspects for a reliable prediction of the electronic properties, and we discuss the robustness of the structural models and ways to validate them. Furthermore, we discuss the main approaches to predict catalytic activity and selectivity, which is the final goal of the computational catalysis. We conclude this review with a critical analysis of the current challenges in the field, and the main limitations of the modeling approaches that are described.

25 ENERGY STORAGE↗
DOE OSTI2020

Tutorial review on structure – dendrite growth relations in metal battery anode supports

This tutorial review explains the emerging understanding of the surface and bulk chemistry – electrochemical performance relations in anode supports (aka secondary current collectors, substrates, templates, hosts) for lithium, sodium and potassium metal batteries (LMBs, SMBs or NMBs, and KMBs or PMBs). In relation to each section, the possible future research directions that may yield both new insight and improved cycling behavior are explored. Representative case studies from Li, Na and K metal anode literature are discussed. The tutorial starts with an overview of the solid electrolyte interphase (SEI), covering both the “classic” understanding of the SEI structure and the “modern” insights obtained by site-specific cryogenic stage TEM analysis. Next, the multiple roles of supports in promoting cycling stability are detailed. Without an optimized support architecture, the metal–electrolyte interface becomes geometrically unstable at a lower current density and cycle number. Taking into consideration the available literature on LMBs, SMBs and KMBs, it is concluded that effective architectures are geometrically complex and electrochemically lithiophilic, sodiophilic or potassiophilic, so as to promote conformal electrochemical wetting of the metal during plating/stripping. One way that philicity is achieved is through support oxygen surface chemistry, which yields a reversibly reactive metal–support interface. Examples of this include the well-known oxygen–carbon moieties in reduced graphene oxide (rGO), as well as classic ion battery reversible conversion reaction oxides such as SnO 2 . Unreactive surfaces lead to dewetted island growth of the metal, which is a precursor to dendrites, and possibly to non-uniform dissolution. Surveying the literature on various Li, Na and K metal supports, it is concluded that the key bulk thermodynamic property that will predict electrochemical wetting behavior is the enthalpy of infinite solution (Δ sol H ∞ ) of the metal (solute) into the support (solvent). Large and negative Δ sol H ∞ promotes uniform metal wetting on the support surface, corresponding to relatively low plating overpotential. Positive Δ sol H ∞ promotes dewetted islands and a relatively high overpotential. This simple rule explains a broad range of studies on Li, Na and K metal – support interactions, including the previously reported correlation between mutual solubility and wetting.

25 ENERGY STORAGE↗
DOE OSTI2024

A tutorial review of machine learning-based model predictive control methods

Abstract This tutorial review provides a comprehensive overview of machine learning (ML)-based model predictive control (MPC) methods, covering both theoretical and practical aspects. It provides a theoretical analysis of closed-loop stability based on the generalization error of ML models and addresses practical challenges such as data scarcity, data quality, the curse of dimensionality, model uncertainty, computational efficiency, and safety from both modeling and control perspectives. The application of these methods is demonstrated using a nonlinear chemical process example, with open-source code available on GitHub. The paper concludes with a discussion on future research directions in ML-based MPC.

Wu, Zhe [Department of Chemical and Biomolecular E↗
DOE OSTI2014

Low temperature plasma biomedicine: A tutorial review

Gas discharge plasmas formed at atmospheric pressure and near room temperature have recently been shown to be potentially useful for surface and wound sterilization, antisepsis, bleeding cessation, wound healing, and cancer treatment, among other biomedical applications. This tutorial review summarizes the field, stressing the likely role of reactive oxygen and nitrogen species created in these plasmas as the biologically and therapeutically active agents. Reactive species, including radicals and non-radical compounds, are generated naturally within the body and are now understood to be essential for normal biological functions. These species are known to be active agents in existing therapies for wound healing, infection control, and cancer treatment. But they are also observed at elevated levels in persons with many diseases and are associated with aging. The physical and chemical complexity of plasma medical devices and their associated biochemical effects makes the development of safe, effective plasma medical devices and procedures a challenge, but encouragingly rapid progress has been reported around the world in the last several years.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2021

Epitaxial oxide thin films for oxygen electrocatalysis: A tutorial review

Epitaxial thin films can offer unprecedented definition of an electrocatalyst surface, defining the crystallographic orientation, interaction with a current collector, and providing an atomically flat surface for quantitative spectroscopy yielding mechanistic insight. This review introduces experts in thin films to the important parameters of electrochemical setups, techniques, and methods for quantifying electrocatalytic activity and comparing it across the literature. Examples are drawn from the literature measuring oxygen electrocatalysis on epitaxial oxide thin films. Furthermore, we share best practices in the robust measurement of intrinsic activity of thin films, including methods of electrical contact and assessment of charge transport in situ. We conclude by highlighting recent insights from epitaxial films in understanding oxygen electrocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Peptide supramolecular materials for therapeutics

Supramolecular assembly of peptide-based monomers into nanostructures offers many promising applications in advanced therapies. In this Tutorial Review, we introduce molecular designs to control the structure and potential biological function of supramolecular assemblies. Here, an emphasis is placed on peptide-based supramolecular nanostructures that are intentionally designed to signal cells, either directly through the incorporation of amino acid sequences that activate receptors or indirectly by recruiting native signals such as growth factors. Additionally, we describe the use and future potential of hierarchical structures, such as single molecules that assemble into nanoscale fibers which then align to form macroscopic strings; the strings can then serve as scaffolds for cell growth, proliferation, and differentiation.

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

Principles and applications of x-ray light sources driven by laser wakefield acceleration

One of the most prominent applications of modern particle accelerators is the generation of radiation. In a synchrotron or an x-ray free electron laser (XFEL), high energy electrons oscillating in periodic magnetic structures emit bright x rays. In spite of their scientific appeal that will remain evident for many decades, one limitation of synchrotrons and XFELs is their typical mile-long size and their cost, which often limits access to the broader scientific community. Here, this tutorial reviews the principles and prospects of using plasmas produced by intense lasers as particle accelerators and x-ray light sources, as well as some of the applications they enable. A plasma is an ionized medium that can sustain electrical fields many orders of magnitude higher than that in conventional radio frequency accelerator structures and can be used to accelerate electrons. When short, intense laser pulses are focused into a gas, it produces electron plasma waves in which electrons can be trapped and accelerated to GeV energies. This process, laser-wakefield acceleration (LWFA), is analogous to a surfer being propelled by an ocean wave. Many radiation sources, from THz to gamma-rays, can be produced by these relativistic electrons. This tutorial reviews several LWFA-driven sources in the keV-MeV photon energy range: betatron radiation, inverse Compton scattering, bremsstrahlung radiation, and undulator/XFEL radiation. X rays from laser plasma accelerators have many emerging applications. They can be used in innovative and flexible x-ray imaging and x-ray absorption spectroscopy configurations, for use in biology, industry, and high-energy density science.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Polychromatic diffraction contrast tomography

This tutorial review introduces the use of polychromatic radiation for 3D grain mapping using X-ray diffraction contrast tomography. The objective is to produce a 3D map of the grain shapes and orientations within a bulk, millimeter-sized polycrystalline sample. The use of polychromatic radiation enables the standard synchrotron X-ray technique to be applied in a wider range of contexts: 1) Using laboratory X-ray sources allows a much wider application of the diffraction contrast tomography technique. 2) Neutron sources allow large samples, or samples containing high Z elements to be studied. 3) Applied to synchrotron sources, smaller samples may be treated, or faster measurements may be possible. Challenges and particularities in the data acquisition and processing, and the limitations of the different variants, are discussed. - Highlights: • We present a tutorial review of polychromatic diffraction contrast tomography techniques. • The use of polychromatic radiation allows the standard synchrotron DCT technique to be extended to a range of other sources. • The characteristics and limitations of all variants of the techniques are derived, discussed and compared. • Examples using laboratory X-ray and cold neutron radiation are presented. • Suggestions for the future development of these techniques are presented.

36 MATERIALS SCIENCE↗
DOE OSTI2022

State preparation and evolution in quantum computing: a perspective from Hamiltonian moments

Quantum algorithms on the noisy intermediate-scale quantum (NISQ) devices are expected to simulate quan- tum systems that are classically intractable to demonstrate quantum advantages. However, the non-negligible gate error on the NISQ devices impedes the conventional quantum algorithms to be implemented. Practical strategies usually exploit hybrid quantum-classical quantum algorithms to demonstrate potentially useful ap- plications of quantum computing in the NISQ era. Among the numerous hybrid quantum-classical algorithms, recent efforts highlight the development of quantum algorithms based upon quantum computed Hamiltonian moments, ?f|Hˆn|f? (n = 1, 2, · · · ), with respect to quantum state |f?. In this tutorial, we will give a brief review of these quantum algorithms with focuses on the typical ways of computing Hamiltonian moments using quantum hardware and improving the accuracy of the estimated state energies based on the quantum computed moments. Furthermore, we will present a tutorial to show how we can measure and compute the Hamiltonian moments of a four-site Heisenberg model, and compute the energy and magnetization of the model utilizing the imaginary time evolution in the real IBM-Q NISQ hardware environment. Along this line, we will further discuss some practical issues associated with these algorithms. We will conclude this tutorial review by overviewing some possible developments and applications in this direction in the near future.

Aulicino, Joseph C.↗
DOE OSTI2018

Modeling absorption spectra of molecules in solution

The presence of solvent tunes many properties of a molecule, such as its ground and excited state geometry, dipole moment, excitation energy, and absorption spectrum. Because the energy of the system will vary depending on the solvent configuration, explicit solute–solvent interactions are key to understanding solution-phase reactivity and spectroscopy, simulating accurate inhomogeneous broadening, and predicting absorption spectra. In this tutorial review, we give an overview of factors to consider when modeling excited states of molecules interacting with explicit solvent. We provide practical guidelines for sampling solute–solvent configurations, choosing a solvent model, performing the excited state electronic structure calculations, and computing spectral lineshapes. Furthermore, we introduce our recent results combining the vertical excitation energies computed from an ensemble of solute–solvent configurations with the vibronic spectra obtained from a small number of frozen solvent configurations, resulting in improved simulation of absorption spectra for molecules in solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

The TriBeam system: Femtosecond laser ablation in situ SEM

Femtosecond laser ablation offers the unique ability to remove material at rates that are orders of magnitude faster than existing ion beam technologies with little or no associated damage. By combining ultrafast lasers with state-of-the-art electron microscopy equipment, we have developed a TriBeam system capable of targeted, in-situ tomography providing chemical, structural, and topographical information in three dimensions of near mm{sup 3} sized volumes. The origins, development, physics, current uses, and future potential for the TriBeam system are described in this tutorial review. - Graphical abstract: Display Omitted - Highlights: • An emerging tool, the TriBeam, for in situ femtosecond (fs) laser ablation is presented. • Fs laser ablation aided tomography at the mm{sup 3}-scale is demonstrated. • Fs laser induced deposition of Pt is demonstrated at sub-diffraction limit resolution. • Fs laser surface structuring is reviewed as well as micromachining applications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Microstructure evolution and mechanical properties of magnesium alloys containing long period stacking ordered phase

Magnesium alloys containing rare earth (RE) in conjunction with other alloying elements, such as Zn, have drawn increasing interest due to their high strength, high ductility and high creep-resistance with the existence of long period stacking ordered (LPSO) phase. Although the LPSO phase has been studied over a decade, the question remains how it impacts the mechanical properties of Mg-RE-X alloys, where X represents a metallic element with its atomic radius smaller than Mg. This paper provides a tutorial review of the current status on the role of LPSO phase in manipulating the mechanical properties in Mg-RE-X based alloys, where some outstanding issues are also highlighted and discussed.

36 MATERIALS SCIENCE↗