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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 OSTI2024

The Data Mine model for accessible partnerships in data science

Abstract The Data Mine at Purdue University is a pioneering experiential learning community for undergraduate and graduate students of any background to learn data science. The first data‐intensive experience embedded in a large learning community, The Data Mine had nearly 1300 students in academic year (AY) 2022–2023 and nearly 1700 students for AY 2023–2024. The Data Mine embodies data‐infused education, research, and collaboration. Students learn Python, R, SQL, and shell‐scripting, while working on weekly projects within a high‐performance computing (HPC) cluster. In the Corporate Partners cohort, students work on teams of 5–15 students, led by a paid student team leader. Each cohort follows an Agile approach, working on data‐intensive projects provided by industry partners and mentored by company employees. Students develop professional and data skills throughout the academic year, from August through April. Many students return in subsequent years to the program, increasing their tenure with a Corporate Partner. Student teams are inherently interdisciplinary; students from 133 different majors are involved in the program, ranging from new incoming students through PhD level students. These interdisciplinary teams of students bring new perspectives to challenging problems in which data science is a key part of the solution. The interdisciplinary teams foster an environment of synthesis with ideas and solutions. Students come together with different life experiences, different levels of technical skill, but also varying ways they navigate paths to solutions because of the variety of majors represented, resulting in a more creative and robust solution than a traditional data science program. This article is categorized under: Applications of Computational Statistics > Education in Computational Statistics

Betz, Margaret A.↗
DOE OSTI2020

Solar Energy Research Institute for India and the United States (SERIIUS): Lessons and Results from a Binational Consortium

This book describes the development, functioning, and results of a successful binational program to promote significant scientific advances in Earth-abundant photovoltaics (PV) and concentrated solar power (CSP), advanced process/manufacturing technologies, multiscale modeling and reliability testing, and analysis of integrated solar energy systems. SERIIUS is a consortium between India and the United States dedicated to developing new solar technologies and assessing their potential impact in the two countries. The consortium consists of nearly 50 institutions including academia, national laboratories, and industry, with the goal of developing significant new technologies in all areas of solar deployment. In addition, the program focused on workforce development through graduate students, post-doctoral students, and an international exchange program. Particular emphasis was placed on the following efforts: creating disruptive technologies in PV and CSP through high-impact fundamental and applied research and development (R&D); identifying and quantifying the critical technical, economic, and policy issues for solar energy development and deployment in India; overcoming barriers to technology transfer by teaming research institutions and industry in an effective project structure; building a new platform for binational collaboration using a formalized R&D project structure, along with effective management, coordination, and decision processes; creating a sustainable network and workforce development program from which to build large collaborations and fostering a collaborative culture and outreach programs. This includes using existing and new methodologies for collaboration based on advanced electronic and web-based communication to facilitate functional international teams. The book summarizes the general lessons learned from these experiences.

14 SOLAR ENERGY↗
DOE OSTI2021

Nonperturbative Topological Phenomena in QCD and Related Theories

Here, this book introduces a variety of aspects in nonperturbative Quantum Chromodynamics (QCD), focusing on the topological objects present in gauge theories. These objects, like magnetic monopoles, instantons, instanton-dyons, sphalerons, QCD flux tubes, etc, are first introduced individually and, later, treated collectively. As ensembles, they produce various phenomena that can be modeled numerically in lattice gauge theories and such collective effects, produced on the lattice, are extensively discussed in some chapters. In turn, the notion of duality, which is crucial in modern field/string theories, is elucidated by taking into consideration the electric-magnetic duality, the Poisson duality, and the AdS/CFT duality.This monograph is based on various lectures given by Edward Shuryak at Stony Brook during the last three decades and it is meant for advanced graduate students and young researchers in theoretical and mathematical physics who are willing to consolidate their knowledge in the topological phenomena encountered in fundamental QCD research.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Tribute to Kenneth Sauer (1931–2022): a mentor, a role-model, and an inspiration to all in the field of photosynthesis

Abstract Kenneth (Ken) Sauer was a mainstay of research in photosynthesis at the University of California, Berkeley and the Lawrence Berkeley National Laboratory (LBNL) for more than 50 years. Ken will be remembered by his colleagues, and other workers in the field of photosynthesis as well, for his pioneering work that introduced the physical techniques whose application have enriched our understanding of the basic reactions of oxygenic photosynthesis. His laboratory was a training ground for many students and postdocs who went on to success in the field of photosynthesis and many others. Trained as a physical chemist, he always brought that quantitative approach to research questions and used several spectroscopic methods in his research. His broad scientific interests concerned the role of manganese in oxygen evolution, electronic properties of chlorophylls, energy transport in antenna complexes, and electron transport reactions. He was also an enthusiastic teacher, an enormously successful mentor who leaves behind a legion of scientists as his abiding legacy, a lover of music and the outdoors with many interests beyond science, and a dedicated family man with a great sense of humility. In this tribute, we summarize some aspects of Ken Sauer’s life and career, illustrated with selected research achievements, and describe his approach to research and life as we perceived it, which is complemented by reminiscences of several current researchers in photosynthesis and other fields. The supporting material includes Ken Sauers’s CV and publication list, as well as a list of the graduate students and postdocs he trained and of researchers that spent a sabbatical in his lab.

Plant Sciences↗
DOE OSTI2024

Recent developments in mathematical aspects of relativistic fluids

Abstract We review some recent developments in mathematical aspects of relativistic fluids. The goal is to provide a quick entry point to some research topics of current interest that is accessible to graduate students and researchers from adjacent fields, as well as to researches working on broader aspects of relativistic fluid dynamics interested in its mathematical formalism. Instead of complete proofs, which can be found in the published literature, here we focus on the proofs’ main ideas and key concepts. After an introduction to the relativistic Euler equations, we cover the following topics: a new wave-transport formulation of the relativistic Euler equations tailored to applications; the problem of shock formation for relativistic Euler; rough (i.e., low-regularity) solutions to the relativistic Euler equations; the relativistic Euler equations with a physical vacuum boundary; relativistic fluids with viscosity. We finish with a discussion of open problems and future directions of research.

Disconzi, Marcelo (ORCID:0000000234497778)↗
DOE OSTI2020

Process intensification education contributes to sustainable development goals. Part 1

In 2015 all the United Nations (UN) member states adopted 17 sustainable development goals (UN-SDG) as part of the 2030 Agenda, which is a 15-year plan to meet ambitious targets to eradicate poverty, protect the environment, and improve the quality of life around the world. Although the global community has progressed, the pace of implementation must accelerate to reach the UN-SDG time-line. For this to happen, professionals, institutions, companies, governments and the general public must become cognizant of the challenges that our world faces and the potential technological solutions at hand, including those provided by chemical engineering. Process intensification (PI) is a recent engineering approach with demonstrated potential to significantly improve process efficiency and safety while reducing cost. It offers opportunities for attaining the UN-SDG goals in a cost-effective and timely manner. However, the pedagogical tools to educate undergraduate, graduate students, and professionals active in the field of PI lack clarity and focus. This paper sets out the state-of-the-art, main discussion points and guidelines for enhanced PI teaching, deliberated by experts in PI with either an academic or industrial background, as well as representatives from government and specialists in pedagogy gathered at the Lorentz Center (Leiden, The Netherlands) in June 2019 with the aim of uniting the efforts on education in PI and produce guidelines. In this Part 1, we discuss the societal and industrial needs for an educational strategy in the framework of PI. The terminology and background information on PI, as it relates to educational implementation in industry and academia, are provided as a preamble to Part 2, which presents practical examples that will help educating on Process Intensification.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Strategic Training in Transdisciplinary Radiation Science for the 21st Century (STARS21): 15-Year Evaluation of an Innovative Research Training Program

To evaluate the 15-year impact of a transdisciplinary research training program for graduate students, postdoctoral fellows, and clinical trainees focused on radiation science, entitled Strategic Training in Transdisciplinary Radiation Science for the 21st Century (STARS21) with a primary objective to build capacity in radiation research.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2021

Residents-as-Teachers Curriculum for Radiation Oncology: A Targeted Needs Assessment

Achieving competency as educators is increasingly recognized as a critical part of residents’ training in graduate medical education across specialties. In addition to teaching medical students, radiation oncology residents often play a vital role in peer and interprofessional education. We conducted a survey to identify the needs of radiation oncology residents for developing skills in teaching.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2025

BBN-simple: How to bake a universe-sized cake

Big Bang Nucleosynthesis (BBN), the process of creation of lightest elements in the early universe, is a highly robust, precise, and ultimately successful theory that forms one of the three pillars of the standard hot-Big-Bang cosmological model. Existing theoretical treatments of BBN and the associated computer codes are accurate and flexible, but are typically highly technical and opaque, and not suitable for pedagogical understanding of the BBN. Here we present BBN-simple - a from-scratch numerical calculation of the lightest element abundances pitched at an advanced undergraduate or beginning graduate level. We review the physics of the early universe relevant for BBN, provide information about the reaction rates, and discuss computational-mathematics background that is essential in setting up a BBN calculation. Here, we calculate the abundances of the principal nuclear species in a standard cosmological model, and find a reasonably good agreement with public precision-level BBN codes.

Big bang nucleosynthesis↗
DOE OSTI2021

Rayleigh–Taylor and Richtmyer–Meshkov instabilities: A journey through scales

Hydrodynamic instabilities such as Rayleigh–Taylor (RT) and Richtmyer–Meshkov (RM) instabilities usually appear in conjunction with the Kelvin–Helmholtz (KH) instability and are found in many natural phenomena and engineering applications. They frequently result in turbulent mixing, which has a major impact on the overall flow development and other effective material properties. This can either be a desired outcome, an unwelcome side effect, or just an unavoidable consequence, but must in all cases be characterized in any model. The RT instability occurs at an interface between different fluids, when the light fluid is accelerated into the heavy. The RM instability may be considered a special case of the RT instability, when the acceleration provided is impulsive in nature such as that resulting from a shock wave. Here in this pedagogical review, we provide an extensive survey of the applications and examples where such instabilities play a central role. First, fundamental aspects of the instabilities are reviewed including the underlying flow physics at different stages of development, followed by an overview of analytical models describing the linear, nonlinear and fully turbulent stages. RT and RM instabilities pose special challenges to numerical modeling, due to the requirement that the sharp interface separating the fluids be captured with fidelity. These challenges are discussed at length here, followed by a summary of the significant progress in recent years in addressing them. Examples of the pivotal roles played by the instabilities in applications are given in the context of solar prominences, ionospheric flows in space, supernovae, inertial fusion and pulsed-power experiments, pulsed detonation engines and Scramjets. Progress in our understanding of special cases of RT/RM instabilities is reviewed, including the effects of material strength, chemical reactions, magnetic fields, as well as the roles the instabilities play in ejecta formation and transport, and explosively expanding flows. The article is addressed to a broad audience, but with particular attention to graduate students and researchers who are interested in the state-of-the-art in our understanding of the instabilities and the unique issues they present in the applications in which they are prominent.

42 ENGINEERING↗
DOE OSTI2025

Lectures on statistical mechanics

Presented here is a transcription of the lecture notes from Professor Allan N. Kaufman’s graduate statistical mechanics course Physics 212A and 212B at the University of California Berkeley from the 1972–1973 academic year. 212A addressed equilibrium statistical mechanics with topics: fundamentals (micro-canonical and sub-canonical ensembles, adiabatic law and action conservation, fluctuations, pressure, and virial theorem), classical fluids and other systems (equation of state, deviations from ideality, virial coefficients and van der Waals potential, canonical ensemble and partition function, quasistatic evolution, grand-canonical ensemble and partition function, chemical potential, simple model of a phase transition, quantum virial expansion, numerical simulation of equations of state, and phase transition), chemical equilibrium (systems with multiple species and chemical reactions, law of mass action, Saha equation, chemical equilibrium including ionization and excited states), and long-range interactions (including Coulomb, dipole, and gravitational interactions, Debye–Hückel theory, and shielding). 212B addressed nonequilibrium statistical mechanics with topics: fundamentals (definitions: realizations, moments, characteristic function, and discrete variables), Brownian motion (Langevin equation, fluctuation–dissipation theorem, spatial diffusion, Boltzmann’s H-theorem), Liouville and Klimontovich equations, Landau equation (derivation, elaboration, and H-theorem, and irreversibility), Markov processes and Fokker–Planck equation (derivations of the Fokker–Planck equation and a master equation), linear response and transport theory (linear Boltzmann equation, linear response theory of Kubo and Mori, relation of entropy production to electrical conductivity, transport relations and coefficients, normal mode solutions of the transport equations, sketch of a generalized Langevin equation method for transport theory), and an introduction to nonequilibrium quantum statistical mechanics.

plasma dynamics↗
DOE OSTI2022

Polyethylene in Dead-End Silica Nanopores: Forces and Mobility from Non-Equilibrium Statistical Mechanics and Exchange Spectroscopy Nuclear Magnetic Resonance

Billions of tons of plastic have been produced, and only a small fraction of this has been recycled. Tennakoon et al. [Nature Catalysis 3, 893 (2020)] developed a catalyst that repeatedly cleaves C 10 –C 30 hydrocarbons from the end of a polyethylene chain. The reaction occurs at a Pt nanoparticle at the base of a cylindrical silica mesopore with a diameter of 2 nm and a length of 110 nm. Portions of the polymer situated inside the pore can be differentiated from those outside using 13 C nuclear magnetic resonance (NMR), allowing the dynamics and extent of polymer threading to be monitored using two-dimensional (2D) exchange spectroscopy NMR. Here we construct a Fokker–Planck equation for the polymer dynamics by assuming a reptation diffusivity and a graduated adsorption free energy that depends linearly on the depth of polymer penetration in the pore. The solutions allow us to predict the intensities of the 2D NMR resonances as a function of time. We use the solutions to extract a polymer diffusivity at each temperature and estimate the per-segment desorption free energy, enthalpy, and entropy. Random and systematic errors are examined to test key assumptions in the theory and interpretation of the experiments.

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

Single-Step Conversion of Ethanol to n-Butene over Ag-ZrO2/SiO2 Catalysts

Ethanol is a promising platform molecule for production of a variety of fuels and chemicals. Of particular interest is producing middle distillate fuels (i.e., jet and diesel blendstock) from renewable ethanol feedstock. State-of-the-art alcohol-to-jet technology requires multiple process steps based on catalytic dehydration of ethanol to form ethylene, followed by sometimes a multi-step oligomerization, and then hydrotreatment and distillation. Here we report on a new catalytic route in which ethanol is directly converted to n-butene (1- and 2-butene mixtures) over Ag-ZrO2/SBA-16, thus offering the potential for a reduction in the number of required processing steps versus conventional alcohol-to-jet technology. This catalyst system provides the balanced metal and Lewis acid sites required to selectively facilitate a cascading sequence of reactions that includes dehydrogenation, aldol condensation, Meerwein–Ponndorf–Verley reduction, dehydration, and hydrogenation. High conversion and selectivity toward either n-butene or 1,3-butadiene is achieved by tuning the hydrogen feed partial pressure and other process/catalyst parameters. With sufficient hydrogen partial pressure 1,3-butadiene is completely and selectively hydrogenated to form n-butene. The reaction mechanism was elucidated through operando-nuclear magnetic resonance investigations coupled with reactivity measurements. Combined experimental-computational investigation reveals how changes in silver and zirconium composition and the silver oxidation state affects reactivity under controlled hydrogen partial pressures and after prolonged run times. Finally, catalyst effectiveness also was demonstrated when using wet ethanol feed, thus highlighting process flexibility in terms of feedstock purity requirements. This work was financially supported by the U.S. Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy, Bioenergy Technologies Office, and was performed at the Pacific Northwest National Laboratory (PNNL) under Contract No. DE-AC05-76RL01830 and the National Renewable Energy Laboratory under Contract No. DE-AC36- 08GO28308. Part of the work conducted by S. A. Akhade was performed under the auspices of the U.S. DOE at Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344. This work was partly supported through the PNNL-WSU Distinguished Graduate Research Program for ADW. NMR and XPS experiments were performed using EMSL (grid.436923.9), a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research

Dagle, Vanessa↗
DOE OSTI2020

Cobalt-Group 13 Complexes Catalyze CO 2 Hydrogenation via a Co(-I)/Co(I) Redox Cycle

The Co(-I) dihydrogen complexes, [(η 2 -H 2 )CoML]-, where ML is the group 13 metalloligand, N(o-(NCH 2 PiPr 2 )C 6 H 4 ) 3 M, and M is Al, Ga, or In, were previously reported ( J. Am. Chem. Soc. 2017, 139, 6570-6573). In this work, the related Co(-I) end-on dinitrogen adducts, [(N 2 )CoML]-, were isolated and investigated as precatalysts for CO 2 hydrogenation. The Co–Ga catalyst was highly active, achieving 19,200 formate turnovers with an initial turnover frequency of 27,000 h –1 under 34 atm of 1:1 CO 2 /H 2 and using Verkade’s proazaphosphatrane as a base at ambient temperature. The Co–Al catalyst was moderately active, while the Co–In complex was inactive. Hence, tuning the group 13 ion greatly influences the catalytic activity at the Co site. To elucidate the role of the group 13 support, experimental and theoretical mechanistic studies of the Co–Ga and Co–Al catalysts were conducted. The Co(-I) H 2 species are potent hydride donors with estimated thermodynamic hydricities (ΔG° H– ) of 32.0(1) and 37.4(1) kcal/mol in CH 3 CN for M = Al and Ga, respectively. By acting as masked Co(I) dihydrides, the Co(-I) H 2 species operate via an unusual Co(-I)/Co(I) redox cycle. After hydride transfer to CO 2 , the resulting intermediate is the Co(I) hydride complex, HCoML, which was independently synthesized and structurally characterized for M = Al and Ga. The Gibbs free energy for H 2 binding, ΔG° bind (1 atm), to generate (η 2 -H 2 )HCoML was slightly more favorable for HCoGaL (-4.2(1) kcal/mol) than for HCoAlL (-2.7(1) kcal/mol). In the subsequent step, the deprotonation reaction to regenerate the initial catalyst was much more favorable for (η 2 -H 2 )HCoGaL (pK a of 31.4, CH 3 CN) than for (η 2 -H 2 )HCoAlL (pK a of 34.3). Finally, the straightforward substitution of Al with Ga perturbs the energy profile of the catalytic reaction (|ΔΔG° H– | = 5.4 kcal/mol, |ΔΔG° bind | = 1.5 kcal/mol, and |ΔΔG° K a | = 4.0 kcal/mol) and thus provides a thermodynamic rationale for the higher catalytic efficiency of Co–Ga over Co–Al.

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

Prioritizing Mentorship as Scientific Leaders

Scientific careers are rarely straight paths. This article emphasizes the crucial role of mentorship in navigating scientific careers and sustaining innovation in STEMM fields. Effective mentorship can have a positive impact on graduate students' research productivity, research self-efficacy, degree completion, and program satisfaction. Despite its importance, mentorship is often an overlooked and underappreciated component of scientific training. As members of the 2022 CAS Future Leaders class, representing ten countries and various chemistry subdisciplines, we share our mentorship experiences to suggest actions to promote healthy and inclusive mentor-mentee relationships in chemistry. The article explores the importance of mentorship, outlines impactful strategies, and offers insights into how to create a scientific community that values and prioritizes effective mentorship.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2021

Improving the Academic Climate of an R1 STEM Department: Quantified Positive Shifts in Perception

Ongoing efforts to improve diversity in science, technology, engineering, and mathematics (STEM) primarily manifest as attempts to recruit more women and individuals from historically marginalized groups. Yet, these efforts fail to repair the specific, systemic issues within academic communities that hinder diverse individuals from persisting and thriving in STEM. Here, we present the results of a quantitative, multiyear effort to make the academic climate of an R1 STEM department more inclusive. We use a student-led, department-specific, faculty-supported initiative to assess and improve the climate of the Department of Chemistry at the University of California, Berkeley, as a case study. Our results provide quantitative evidence that community discussions grounded in our own data, alongside cooperative community efforts to address the issues present in those data, are effective methods for driving positive change. Longitudinal assessment of our academic climate from 2018 to 2020 via annual department-wide surveys indicates that these interventions have succeeded in shifting the perception of our academic climate. This study confirms the positive outcomes of having a practical, sustainable, and data-driven framework for affecting change within a graduate community.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2021

Design of metal-mediated protein assemblies via hydroxamic acid functionalities

The self-assembly of proteins into sophisticated multicomponent assemblies is a hallmark of all living systems and has spawned extensive efforts in the construction of novel synthetic protein architectures with emergent functional properties. Protein assemblies in nature are formed via selective association of multiple protein surfaces through intricate noncovalent protein-protein interactions, a challenging task to accurately replicate in the de novo design of multiprotein systems. In this protocol, we describe the application of metal-coordinating hydroxamate (HA) motifs to direct the metal-mediated assembly of polyhedral protein architectures and 3D crystalline protein frameworks (protein-MOFs). This strategy has been implemented using an asymmetric cytochrome cb562 monomer through selective, concurrent association of Fe 3+ and Zn 2+ ions to form polyhedral cages. Furthermore, the use of ditopic HA linkers as bridging ligands with metal-binding protein nodes has allowed the construction of crystalline 3D protein-MOF lattices. The protocol is divided into two major sections: (1) the development of a Cys-reactive HA molecule for protein derivatization and self-assembly of protein-HA conjugates into polyhedral cages and (2) the synthesis of ditopic HA bridging ligands for the construction of ferritin-based protein-MOFs using symmetric metal-binding protein nodes. Furthermore, protein cages can be analyzed using analytical ultracentrifugation (AUC), transmission electron microscopy (TEM) and single-crystal X-ray diffraction (sc-XRD) techniques. HA-mediated protein-MOFs are formed in sitting-drop vapor diffusion crystallization trays and are probed via sc-XRD and multi-crystal small-angle X-ray scattering (SAXS) measurements. Ligand synthesis, construction of HA-mediated assemblies, and post-assembly analysis as described in this protocol can be performed by a graduate-level researcher within six weeks.

36 MATERIALS SCIENCE↗
DOE OSTI2024

High-throughput single-cell transcriptomics of bacteria using combinatorial barcoding

Microbial split-pool ligation transcriptomics (microSPLiT) is a high-throughput single-cell RNA sequencing method for bacteria. With four combinatorial barcoding rounds, microSPLiT can profile transcriptional states in hundreds of thousands of Gram-negative and Gram-positive bacteria in a single experiment without specialized equipment. As bacterial samples are fixed and permeabilized before barcoding, they can be collected and stored ahead of time. During the first barcoding round, the fixed and permeabilized bacteria are distributed into a 96-well plate, where their transcripts are reverse transcribed into cDNA and labeled with the first well-specific barcode inside the cells. The cells are mixed and redistributed two more times into new 96-well plates, where the second and third barcodes are appended to the cDNA via in-cell ligation reactions. Finally, the cells are mixed and divided into aliquot sub-libraries, which can be stored until future use or prepared for sequencing with the addition of a fourth barcode. It takes 4 days to generate sequencing-ready libraries, including 1 day for collection and overnight fixation of samples. Here, the standard plate setup enables single-cell transcriptional profiling of up to 1 million bacterial cells and up to 96 samples in a single barcoding experiment, with the possibility of expansion by adding barcoding rounds. The protocol requires experience in basic molecular biology techniques, handling of bacterial samples and preparation of DNA libraries for next-generation sequencing. It can be performed by experienced undergraduate or graduate students. Data analysis requires access to computing resources, familiarity with Unix command line and basic experience with Python or R.

59 BASIC BIOLOGICAL SCIENCES↗