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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

Coupling sensor to enzyme in the voltage sensing phosphatase

Voltage-sensing phosphatases (VSPs) dephosphorylate phosphoinositide (PIP) signaling lipids in response to membrane depolarization. VSPs possess an S4-containing voltage sensor domain (VSD), resembling that of voltage-gated cation channels, and a lipid phosphatase domain (PD). The mechanism by which voltage turns on enzyme activity is unclear. Structural analysis and modeling suggest several sites of VSD-PD interaction that could couple voltage sensing to catalysis. Voltage clamp fluorometry reveals voltage-driven rearrangements in three sites implicated earlier in enzyme activation—the VSD-PD linker, gating loop and R loop—as well as the N-terminal domain, which has not yet been explored. N-terminus mutations perturb both rearrangements in the other segments and enzyme activity. Our results provide a model for a dynamic assembly by which S4 controls the catalytic site.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Device Scale Modeling of Solvent Absorption using MFIX-TFM

Recent climate change is largely attributed to greenhouse gases (e.g., carbon dioxide, methane) and fossil fuels account for a large majority of global CO 2 emissions. That said, fossil fuels will continue to play a significant role in the generation of power for the foreseeable future. The extent to which CO 2 is emitted needs to be reduced, however, carbon capture and sequestration are also necessary actions to tackle climate change. Different approaches exist for CO 2 capture including both post-combustion and pre-combustion technologies, oxy-fuel combustion and/or chemical looping combustion. The focus of this effort is on post-combustion solvent-absorption technology. To apply CO 2 technologies at commercial scale, the availability and maturity and the potential for scalability of that technology need to be considered. Solvent absorption is a proven technology but not at the scale needed by typical power plant. The scale up and down and design of laboratory and commercial packed bed reactors depends heavily on the specific knowledge of two-phase pressure drop, liquid holdup, the wetting efficiency and mass transfer efficiency as a function of operating conditions. Simple scaling rules often fail to provide proper design. Conventional reactor design modeling approaches will generally characterize complex non-ideal flow and mixing patterns using simplified and/or mechanistic flow assumptions. While there are varying levels of complexity used within these approaches, none of these models resolve the local velocity fields. Consequently, they are unable to account for important design factors such as flow maldistribution and channeling from a fundamental perspective. Ideally design would be aided by development of predictive models based on truer representation of the physical and chemical processes that occur at different scales. Computational fluid dynamic (CFD) models are based on multidimensional flow equations with first principle foundations. CFD models can include a more accurate physical description of flow processes and be modified to include more complex behavior. Wetting performance and spatial liquid distribution inside the absorber are recognized as weak areas of knowledge requiring further investigation. CFD tools offer a possible method to investigating such topics and gaining a better understanding of their influence on reactor performance. This report focuses first on describing a hydrodynamic model for countercurrent gas-liquid flow through a packed column and then on the chemistry, heat and mass transfer specific to CO 2 absorption using monoethanolamine (MEA). The indicated model is implemented in MFIX, a CFD open source software package. The user defined functions needed to build this model are described in detail along with the keywords for the corresponding input file. A test case is outlined along with a few results. The example serves to briefly illustrate the developed CFD tool and its potential capability to investigate solvent absorption.

09 BIOMASS FUELS↗
DOE OSTI2024

Exploring the Feasibility of INCONEL® ALLOY 740H® for Power Plant Headers: Integrating Machine Learning with Computational Fluid Dynamics (CFD)

This keynote presentation explores the behavior of headers—essential components of pipeline systems—using ANSYS simulation software and machine learning techniques. The study aims to predict the thermal and mechanical performance of headers under diverse conditions through both steady-state and transient simulations. We investigate critical parameters such as heat transfer coefficient, fluid velocity, and temperature to optimize header design. Conducted as part of a DOE project led by NCAT in collaboration with UNC Charlotte, this research encompasses multiple key topics. The initial section focuses on the behavior of header systems under steady-state conditions using ANSYS simulation. It underscores the importance of headers in industrial infrastructure, especially in the energy sector, and examines the implications of material selection and flow direction on heat transfer dynamics. Methodologically, we employ Computational Fluid Dynamics (CFD) analysis through ANSYS, detailing the development of models, material properties, geometry specifications, boundary conditions, and meshing strategies. Our simulations explore various operational parameters, including temperature and mass flow rates, crucial for predicting heat transfer coefficients and enhancing header design. Results from the study include parametric investigations into mesh sensitivity, viscosity model evaluations, and the effects of heat transfer locations, all validated against theoretical calculations. We conclude with insights on mesh optimization, the suitability of viscosity models, and recommendations for future research aimed at improving header system efficiency and sustainability in industrial applications.

20 FOSSIL-FUELED POWER PLANTS↗
NASA NTRS1997

Lunar and Planetary Science XXVIII

The present conference discusses such topics as density crossovers in lunar picrites, the geology of the Cassini impact basin, Mars, nanobacteria in carbonates, the properties of shocked aerogels, a chemical model of Comet Halley, lunar mascons, the impact evolution of icy regoliths, the geology of the Venera 8 landing site, the photogeologic mapping of northern Venus, HST observations of Mars, observational constraints on the rotational dynamics of Mars, and primordial magnetic field measurements from the moon. Also discussed are models of the S2 fluorescence spectra of comets, Martian crater ejecta, the heights of Venusian steep-sided domes, cloud-climate interactions on Venus, the Humorum basin geology from Clementine data, an early Amazonian lake in the Gale crater of Mars, nebular fractionations and Mn-Cr systematics, the Rock Chipper planetary surface sample collection, Mariner 10 stereo images of Mercury, remote and local stresses and Calderas on Mars, the electrostatic charging of saltating particles, SO2 detected on Callisto, the Mars Explorer Planetary Data System, an assessment of explosive venting on Europa, the sequential faulting history of the Mars Valles Marineris, a search for Martian sediments, the composition and internal structure of Europa, long-term and 'diurnal' tidal stresses on Europa, and episodic greenhouse climates on Mars.

Source record↗
NASA NTRS2002

The Structure and Dynamics of the Solar Corona and Inner Heliosphere

This report covers technical progress during the second quarter of the first year of NASA Sun-Earth Connections Theory Program (SECTP) contract 'The Structure and Dynamics of the Solar Corona and Inner Heliosphere,' NAS5-99188, between NASA and Science Applications International Corporation. and covers the period November 16, 1999 to February 15, 2000. Under this contract SAIC and the University of California, Irvine (UCI) have conducted research into theoretical modeling of active regions, the solar corona, and the inner heliosphere, using the MHD (magnetohydrodynamic) model. The topics studied include: the effect of emerging flux on the stability of helmet streamers, coronal loops and streamers, the solar magnetic field, the solar wind, and open magnetic field lines.

Mikic, Zoran↗
DOE OSTI2021

How correlations change the magnetic structure factor of the kagome Hubbard model

The kagome Hubbard model (KHM) is a paradigmatic example of a frustrated two-dimensional model. While its strongly correlated regime, described by a Heisenberg model, is of topical interest due to its enigmatic prospective spin-liquid ground state, the weakly and moderately correlated regimes remain largely unexplored. Motivated by the rapidly growing number of metallic kagome materials (e.g., Mn 3 Sn, Fe 3 Sn 2 , FeSn, Co 3 Sn 2 S 2 , Gd 3 Ru 4 Al 12 , and AV 3 Sb 5 with A = K, Rb, Cs), here we study the respective regimes of the KHM by means of three complementary numerical methods: the dynamical mean-field theory, the dynamical vertex approximation, and determinant quantum Monte Carlo. In contrast to the archetypal square lattice, we find no tendencies toward magnetic ordering, as magnetic correlations remain short-range. Nevertheless, the magnetic correlations undergo a remarkable crossover as the system approaches the metal-to-insulator transition. The Mott transition itself does not affect the magnetic correlations. Our equal-time and dynamical structure factors can be used as a reference for inelastic neutron scattering experiments on the growing family of metallic kagome materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Quantum Hamiltonian algorithms for maximum independent sets

ABSTRACT We compare two quantum Hamiltonian algorithms that address the maximum independent set problem: one based on the emergent non-Abelian gauge matrix in adiabatic evolution of an energetically isolated manifold of states; the other based on designed application of single-qubit operations. We demonstrate that they are mathematically equivalent in the sense that one is the other’s interaction picture. Despite their mathematical equivalence, our numerical simulations show significant differences between them in performance, which is explained analytically. Intriguingly, this equivalence unveils that the PXP model, recently prominent in quantum dynamics research, can be viewed as quantum diffusion over the median graph of all independent sets governed by the non-Abelian gauge matrix.

Science & Technology - Other Topics↗
DOE OSTI2022

The allosteric mechanism leading to an open-groove lipid conductive state of the TMEM16F scramblase

TMEM16F is a Ca 2+ -activated phospholipid scramblase in the TMEM16 family of membrane proteins. Unlike other TMEM16s exhibiting a membrane-exposed hydrophilic groove that serves as a translocation pathway for lipids, the experimentally determined structures of TMEM16F shows the groove in a closed conformation even under conditions of maximal scramblase activity. It is currently unknown if/how TMEM16F groove can open for lipid scrambling. Here we describe the analysis of ~400 µs all-atom molecular dynamics (MD) simulations of the TMEM16F revealing an allosteric mechanism leading to an open-groove, lipid scrambling competent state of the protein. The groove opens into a continuous hydrophilic conduit that is highly similar in structure to that seen in other activated scramblases. The allosteric pathway connects this opening to an observed destabilization of the Ca 2+ ion bound at the distal site near the dimer interface, to the dynamics of specific protein regions that produces the open-groove state to scramble phospholipids.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Temperature Dependence of Structural Relaxation in Glass-Forming Liquids and Polymers

Understanding the microscopic mechanism of the transition of glass remains one of the most challenging topics in Condensed Matter Physics. What controls the sharp slowing down of molecular motion upon approaching the glass transition temperature T g , whether there is an underlying thermodynamic transition at some finite temperature below T g , what the role of cooperativity and heterogeneity are, and many other questions continue to be topics of active discussions. This review focuses on the mechanisms that control the steepness of the temperature dependence of structural relaxation (fragility) in glass-forming liquids. We present a brief overview of the basic theoretical models and their experimental tests, analyzing their predictions for fragility and emphasizing the successes and failures of the models. Special attention is focused on the connection of fast dynamics on picosecond time scales to the behavior of structural relaxation on much longer time scales. A separate section discusses the specific case of polymeric glass-forming liquids, which usually have extremely high fragility. We emphasize the apparent difference between the glass transitions in polymers and small molecules. We also discuss the possible role of quantum effects in the glass transition of light molecules and highlight the recent discovery of the unusually low fragility of water. At the end, we formulate the major challenges and questions remaining in this field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1985

USSR Space Life Sciences Digest, issue 8

This is the eighth issue of NASA's USSR Space Life Sciences Digest. It contains abstracts of 48 papers recently published in Russian language periodicals and bound collections and of 10 new Soviet monographs. Selected abstracts are illustrated with figures and tables. Additional features include reviews of two Russian books on radiobiology and a description of the latest meeting of an international working group on remote sensing of the Earth. Information about English translations of Soviet materials available to readers is provided. The topics covered in this issue have been identified as relevant to 33 areas of aerospace medicine and space biology. These areas are: adaptation, biological rhythms, biospherics, body fluids, botany, cardiovascular and respiratory systems, cosmonaut training, cytology, endocrinology, enzymology, equipment and instrumentation, exobiology, gastrointestinal system, genetics, group dynamics, habitability and environment effects, hematology, human performance, immunology, life support systems, man-machine systems, mathematical modeling, metabolism, microbiology, musculoskeletal system, neurophysiology, nutrition, operational medicine, personnel selection, psychology, reproductive biology, and space biology and medicine.

Hooke, L. R.↗
NASA NTRS1991

Computational Fluid Dynamics Symposium on Aeropropulsion

Recognizing the considerable advances that have been made in computational fluid dynamics, the Internal Fluid Mechanics Division of NASA Lewis Research Center sponsored this symposium with the objective of providing a forum for exchanging information regarding recent developments in numerical methods, physical and chemical modeling, and applications. This conference publication is a compilation of 4 invited and 34 contributed papers presented in six sessions: algorithms one and two, turbomachinery, turbulence, components application, and combustors. Topics include numerical methods, grid generation, chemically reacting flows, turbulence modeling, inlets, nozzles, and unsteady flows.

Source record↗
NASA NTRS1992

Chapman Conference on the Hydrologic Aspects of Global Climate Change, Lake Chelan, WA, June 12-14, 1990, Selected Papers

The present conference on the hydrological aspects of global climate change discusses land-surface schemes for future climate models, modeling of the land-surface boundary in climate models as a composite of independent vegetation, a land-surface hydrology parameterizaton with subgrid variability for general circulation models, and conceptual aspects of a statistical-dynamical approach to represent landscape subgrid-scale heterogeneities in atmospheric models. Attention is given to the impact of global warming on river runoff, the influence of atmospheric moisture transport on the fresh water balance of the Atlantic drainage basin, a comparison of observations and model simulations of tropospheric water vapor, and the use of weather types to disaggregate the prediction of general circulation models. Topics addressed include the potential response of an Arctic watershed during a period of global warming and the sensitivity of groundwater recharge estimates to climate variability and change.

Lettenmaier, Dennis P.↗
DOE OSTI2017

Fundamentals of Condensed Matter Physics Marvin L. Cohen and Steven G. Louie

This graduate level textbook on Condensed Matter Physics is written lucidly by two leading luminaries in this field. The volume draws its material from the graduate course in condensed matter physics that has been offered by the authors for several decades at the University of California, Berkeley. Cohen and Louie have done an admirable job of guiding the reader gradually from elementary concepts to advanced topics. The book is divided into four main parts that have four chapters each. Chapter 1 presents models of solids in terms of interacting atoms, which is appropriate for the ground state, and excitations to describe collective effects. Chapter 2 deals with the properties of electrons in crystalline materials. The authors introduce the Born-Oppenheimer approximation and then proceed to the periodic potential approximation. Chapter 3 discusses energy bands in materials and covers concepts from the free electron model to the tight binding model and periodic boundary conditions. Chapter 4 starts with fixed atomic cores and introduces lattice vibrations, phonons, and the concept of density of states. By the end of this part, the student should have a basic understanding of electrons and phonons in materials. Part II presents electron dynamics and the response of materials to external probes. Chapter 5 covers the effective Hamiltonian approximation and the motion of the electron under a perturbation, such as an external field. The discussion moves to many-electron interactions and the exchange-correlation energy in Chapter 6, the widely-used Density Functional Theory (DFT) in chapter 7, and the dielectric response function in Chapter 8. The next two parts of the book cover advanced topics. Part III begins with a discussion of the response of materials to photons in Chapter 9. Chapter 10 goes into the details of electron-phonon interactions in different materials and introduces the polaron. Chapter 11 presents electron dynamics in a magnetic field and Chapter 12 discusses electrical and thermal transport in materials. Part IV takes the reader further into many body effects, superconductivity, and nanoscale materials. The authors introduce Feynman diagrams and many-body perturbation theory in Chapter 13, theories of superconductivity in Chapter 14, magnetism in Chapter 15, and low dimensional systems in Chapter 16. The first two parts are required reading for the beginner planning to perform DFT calculations. The advanced student interested in conducting research in condensed matter physics will benefit from continuing on to the last two parts. There is a set of problems at the end of each part. The narrative is aided by equations and detailed figures. References at the end of the book direct the reader to relevant books and review articles for each chapter. The inside covers include a periodic table and a useful list of fundamental physical constants. The authors present the underlying mathematics elegantly, which makes the textbook quite readable for those with a good mathematical background. Students lacking a firm footing in math will find the terrain rough after Chapter 1. This field has seen many good undergraduate textbooks including those by Kittel and by Ashcroft and Mermin. This volume fills the need for a rigorous graduate level textbook, and is a required addition to the bookshelf of every condensed matter physicist. Cohen and Louie have brought refreshing clarity to a challenging subject and made it eminently accessible to the motivated student.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Particle resuspension: Challenges and perspectives for future models

Using what has become a celebrated catchphrase, Philip W. Anderson once wrote that “more is different” (Science, Vol. 177, Issue 4047, pp. 393–396, 1972). First formulated in the context of condensed matter, this statement carries far beyond the sole limits of solid-state physics. It emphasizes that collective behavior can be more than the mere sum of what happens for elementary constituents or the mere collation of the evolution of each degree of freedom. Said otherwise, complex phenomena can arise out of the interplay between multiple sub-phenomena each of which can be relatively simple. The process of particle resuspension, in which discrete particles adhering on a surface are pulled off and carried away by a fluid flow, is another example involving a web of phenomena pertaining to fluid mechanics, particle dynamics and interface chemistry whose cross-effects create an intricate topic. The purpose of this review is to analyze the physics at play in particle resuspension in order to bring insights into the rich complexity of this common but challenging concern. Following the more-is-different vision, this is performed by starting from a range of practical observations and experimental data. We then work our way through the investigation of the key mechanisms which play a role in the overall process. In turn, these mechanisms reveal an array of fundamental interactions, such as particle–fluid, particle–particle and particle–surface, whose combined effects create the tapestry of current applications. At the core of this analysis are descriptions of these physical phenomena and the different ways through which they are intertwined to build up various models used to provide quantitative assessment of particle resuspension. The physics of particle resuspension implies to hold together processes occurring at extremely different space and time scales and models are key in providing a single vehicle to lead us through such multiscale journeys. This raises questions on what makes up a model and one objective of the present work is to clarify the essence of a modeling approach. In spite of its ubiquitous nature, particle resuspension is still at the early stages of developments. Many extensions need to be worked out and revisiting the art of modeling is not a moot point. The need to consider more complex objects than small and spherical particles and, moreover, to come up with unified descriptions of mono- and multilayer resuspension put the emphasis on solid model foundations if we are to go beyond current limits. Further, this is very much modeling in the making and new ideas are proposed to stimulate interest into this everyday but challenging issue in physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Review and status of tool tip frequency response function prediction using receptance coupling

This paper provides a chronological review of publications that implement and advance the receptance coupling substructure analysis (RCSA) approach first applied to tool tip receptance (or frequency response function) prediction for milling applications in 2000. The review topics mimic the RCSA approach, where the tool, holder, and spindle-machine receptances are coupled analytically, and include: tool-holder receptance modeling; connection modeling; spindle-machine receptances; and applications. The review paper summarizes contributions from multiple, international authors (198 papers) to these topics. Additionally, it provides a comprehensive resource for those beginning an investigation into RCSA.

42 ENGINEERING↗
DOE OSTI2025

Human–Earth system interactions under climate change

This special issue, titled ‘Focus on human–Earth system interactions under climate change,’ compiles cutting-edge research that deepens our understanding of the complex feedback mechanisms between anthropogenic activities and Earth system processes in the context of a changing climate (figure 1). The featured articles employ a diverse array of methodologies—including field studies, remote sensing, modeling, and socio-ecological analyses—to explore these interconnections. A unifying theme across these contributions is the imperative to bridge disciplinary divides, integrating physical Earth sciences with social sciences to fully capture the spectrum of human-Earth system interactions. Key topics addressed the impacts of human activities on natural systems, encompassing land-use change and water resource management on biogeochemistry, climate dynamics, and feedback on the climate system and socioeconomics from local to global scales under a changing climate.

Li, Huidong [Vanderbilt Univ., Nashville, TN (Unit↗
NASA NTRS2010

Aeroelasticity Benchmark Assessment: Subsonic Fixed Wing Program

The fundamental technical challenge in computational aeroelasticity is the accurate prediction of unsteady aerodynamic phenomena and the effect on the aeroelastic response of a vehicle. Currently, a benchmarking standard for use in validating the accuracy of computational aeroelasticity codes does not exist. Many aeroelastic data sets have been obtained in wind-tunnel and flight testing throughout the world; however, none have been globally presented or accepted as an ideal data set. There are numerous reasons for this. One reason is that often, such aeroelastic data sets focus on the aeroelastic phenomena alone (flutter, for example) and do not contain associated information such as unsteady pressures and time-correlated structural dynamic deflections. Other available data sets focus solely on the unsteady pressures and do not address the aeroelastic phenomena. Other discrepancies can include omission of relevant data, such as flutter frequency and / or the acquisition of only qualitative deflection data. In addition to these content deficiencies, all of the available data sets present both experimental and computational technical challenges. Experimental issues include facility influences, nonlinearities beyond those being modeled, and data processing. From the computational perspective, technical challenges include modeling geometric complexities, coupling between the flow and the structure, grid issues, and boundary conditions. The Aeroelasticity Benchmark Assessment task seeks to examine the existing potential experimental data sets and ultimately choose the one that is viewed as the most suitable for computational benchmarking. An initial computational evaluation of that configuration will then be performed using the Langley-developed computational fluid dynamics (CFD) software FUN3D1 as part of its code validation process. In addition to the benchmarking activity, this task also includes an examination of future research directions. Researchers within the Aeroelasticity Branch will examine other experimental efforts within the Subsonic Fixed Wing (SFW) program (such as testing of the NASA Common Research Model (CRM)) and other NASA programs and assess aeroelasticity issues and research topics.

Florance, Jennifer P.↗
DOE OSTI2017

Viewpoints on the 2017 American Conference on Theoretical Chemistry

From July 17th to 21st, theoretical chemists from the United States and abroad gathered at Boston University to take part in the 2017 American Conference on Theoretical Chemistry (ACTC, http://meetatbu.com/actc). The ACTC grew out of a Gordon Research Conference held biennially from 1962 to 1970. The conference in its current form has been held every three years since 1972. The 2017 conference was chaired by Sharon Hammes-Schiffer (Univ. of Illinois at Urbana-Champaign) and vice-chaired by Todd J. Martiń ez (Stanford Univ). David F. Coker of Boston University served as the Deputy Chair and Local Organizer. More than 30 professors at the forefronts of their respective fields gave talks describing recent research developments. Additionally, over 170 students and postdocs contributed posters detailing their research efforts in theoretical chemistry and its numerous intersecting disciplines. This Viewpoint contains accounts of many of the talks given at the ACTC, delineated by the following concentrations: energy and electron transfer, materials and interfaces, quantum dynamics and spectroscopy, electronic structure, machine learning, and modeling in solution and biological environments. However, most talks could have easily been categorized under two or more of the concentrations listed, emblematic of the large and growing interdisciplinarity in the theoretical chemistry community. The 2017 ACTC was a demonstration of both the depth at which theoretical chemists are understanding fundamental phenomena and the large breadth of topics to which a theoretical chemistry perspective is being applied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗