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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 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Fundamental Algorithmic Research for Quantum Computing (FAR-QC) (Final Technical Report)

Anticipation of the noisy intermediate‐scale quantum (NISQ) era has sparked unprecedented interest in quantum computing, yet we still lack a clear understanding of how NISQ‐era applications will perform relative to the best classical algorithms solving the same problems. The goals of this project include: (1) Developing better tools for characterizing the performance of NISQ devices and for assessing whether such devices can achieve a quantum advantage. (2) Conceiving and analyzing potential applications of quantum computing technology in the NISQ era and beyond.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Collaborative: Fundamental studies of how water influences the synthesis and behavior of zeolite catalysts for reactions in the circular carbon economy (Final Technical Report)

This project established a computational framework to predict and interpret how synthesis conditions control active site location in MFI zeolites and how those site distributions influence catalytic reactivity. The Hibbitts Group led the theoretical effort, applying periodic DFT calculations to quantify (i) SDA–framework–heteroatom interactions during crystallization and (ii) the energetics and mechanisms of arene methylation reactions within distinct MFI environments.

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

Electrochemical hydrogen isotope fractionation - fundamental insights leading to process scale up

Introduction Deuterium and tritium, the two isotopes of hydrogen besides protium, are utilized in many industries. Deuterium is routinely used as a nuclear reactor moderator and molecular labeling agent, while tritium is used as an autoradiography label in medical imaging, and in an emerging market for self-powered lighting for watches, exit signs, firearm night-sights and future fusion fuel. Tritium is produced naturally at very low steady-state levels due to cosmic rays, natural nuclear decay reactions, as well as commercial nuclear fission reactors, and terrestrial nuclear testing conducted primarily in the mid-twentieth century. Tritium often accumulates in the heavy water used in nuclear fission reactors and sometimes appears in groundwater near nuclear reactors due to slight leakage from water sources in the reactor. Because of the health and environmental impacts from tritium leaking into the water sources, as well as the value of this precious material, it is desirable to remove and recover as much tritium as reasonably possible from contaminated water.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Fundamentals of LCA Scoping

Presentation to the LCA Institute on April 10, 2026, as part of the "Scoping an LCA" session. The slides walk through basic foundational information on LCA scope and definitions in order to set up other panelists' talks and discussion later in the session.

LCA↗
DOE OSTI2024

Integration of the fundamental knowledge on solvent-packing interactions into the multiscale framework for column scale design and optimization

The interfacial area, also known as the effective mass transfer area, is a key factor for determining the mass transfer for carbon dioxide (CO 2 ) capture via the chemical absorption process in a packed column, and thus the overall capture efficiency of the packed column. Most of the widely used empirical and semi-empirical models for interfacial area were derived indirectly through absorption mass transfer with simplifications based on fast chemical kinetics. This report presents the comprehensive unique multiscale approach to develop a surrogate model for effective mass transfer area in structured packed columns that accounts local hydrodynamics as well as variation in physical properties, and changes in solid surface characteristics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Chelation: A Fundamental Mechanism of Action of AGE Inhibitors, AGE Breakers, and Other Inhibitors of Diabetes Complications

Advanced glycation or glycoxidation end-products (AGE) increase in tissue proteins with age, and their rate of accumulation is increased in diabetes, nephropathy and inflammatory diseases. AGE inhibitors include a range of compounds that are proposed to act by trapping carbonyl and dicarbonyl intermediates in AGE formation. However, some among the newer generation of AGE inhibitors lack reactive functional groups that would trap reaction intermediates, indicating an alternative mechanism of action. We propose that AGE inhibitors function primarily as chelators, inhibiting metal-catalyzed oxidation reactions. The AGE-inhibitory activity of angiotensin-converting enzyme inhibitors and angiotensin receptor blockers is also consistent with their chelating activity. Finally, compounds described as AGE breakers, or their hydrolysis products, also have strong chelating activity, suggesting that these compounds also act through their chelating activity. We conclude that chelation is the common, and perhaps the primary, mechanism of action of AGE inhibitors and breakers, and that chronic, mild chelation therapy should prove useful in treatment of diabetes and age-related diseases characterized by oxidative stress, inflammation and increased chemical modification of tissue proteins by advanced glycoxidation and lipoxidation end-products.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Penetration through Slots in Cylindrical Cavities Operating at Fundamental Cavity Modes in the Presence of Electromagnetic Absorbers

Placing microwave absorbing materials into a high-quality factor resonant cavity may in general reduce the large interior electromagnetic fields excited under external illumination. In this study, we aim to combine two analytical models we previously developed: 1) an unmatched formulation for frequencies below the slot resonance to model shielding effectiveness versus frequency; and 2) a perturbation model approach to estimate the quality factor of cavities in the presence of absorbers. The resulting model realizes a toolkit with which design guidelines of the absorber's properties and location can be optimized over a frequency band. Analytic predictions of shielding effectiveness for three transverse magnetic modes for various locations of the absorber placed on the inside cavity wall show good agreement with both full-wave simulations and experiments, and validate the proposed model. This analysis opens new avenues for specialized ways to mitigate harmful fields within cavities.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dynamic Catalysis Fundamentals: I. Fast calculation of limit cycles in dynamic catalysis

Dynamic catalysis—the forced oscillation of catalytic reaction coordinate potential energy surfaces (PES)—has recently emerged as a promising method for the acceleration of heterogeneously-catalyzed reactions. Theoretical study of enhancement of rates and supra-equilibrium product yield via dynamic catalysis has, to-date, been severely limited by onerous computational demands of forward integration of stiff, coupled ordinary differential equations (ODEs) that are necessary to quantitatively describe periodic cycling between PESs. Here, we establish a new approach that reduces, by ≳108×, the computational cost of finding the time-averaged rate at dynamic steady state (i.e. the limit cycle for linear and nonlinear systems of kinetic equations). Our developments are motivated by and conceived from physical and mathematical insight drawn from examination of a simple, didactic case study for which closed-form solutions of rate enhancement are derived in explicit terms of periods of oscillation and elementary step rate constants. Generalization of such closed-form solutions to more complex catalytic systems is achieved by introducing a periodic boundary condition requiring the dynamic steady state solution to have the same periodicity as the kinetic oscillations and solving the corresponding differential equations by linear algebra or Newton-Raphson-based approaches. The methodology is well-suited to extension to non-linear systems for which we detail the potential for multiple solutions or solutions with different periodicities. For linear and non-linear systems alike, the acute decrement in computational expense enables rapid optimization of oscillation waveforms and, consequently, accelerates understanding of the key catalyst properties that enable maximization of reaction rates, conversions, and selectivities during dynamic catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Fundamentals of Microbial Community Resistance and Resilience

Microbial communities are at the heart of all ecosystems, and yet microbial community behavior in disturbed environments remains difficult to measure and predict. Understanding the drivers of microbial community stability, including resistance (insensitivity to disturbance) and resilience (the rate of recovery after disturbance) is important for predicting community response to disturbance. Here, we provide an overview of the concepts of stability that are relevant for microbial communities. First, we highlight insights from ecology that are useful for defining and measuring stability. To determine whether general disturbance responses exist for microbial communities, we next examine representative studies from the literature that investigated community responses to press (long-term) and pulse (short-term) disturbances in a variety of habitats. Then we discuss the biological features of individual microorganisms, of microbial populations, and of microbial communities that may govern overall community stability. We conclude with thoughts about the unique insights that systems perspectives – informed by meta-omics data – may provide about microbial community stability.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

The St. Benedict Facility: Probing Fundamental Symmetries through Mixed Mirror $β$-Decays

Precise measurements of nuclear beta decays provide a unique insight into the Standard Model due to their connection to the electroweak interaction. These decays help constrain the unitarity or non-unitarity of the Cabibbo–Kobayashi–Maskawa (CKM) quark mixing matrix, and can uniquely probe the existence of exotic scalar or tensor currents. Of these decays, superallowed mixed mirror transitions have been the least well-studied, in part due to the absence of data on their Fermi to Gamow-Teller mixing ratios ($ρ$). At the Nuclear Science Laboratory (NSL) at the University of Notre Dame, the Superallowed Transition Beta-Neutrino Decay Ion Coincidence Trap (St. Benedict) is being constructed to determine the ρ for various mirror decays via a measurement of the beta–neutrino angular correlation parameter ($α_{βν}$) to a relative precision of 0.5%. In this work, we present an overview of the St. Benedict facility and the impact it will have on various Beyond the Standard Model studies, including an expanded sensitivity study of $ρ$ for various mirror nuclei accessible to the facility. A feasibility evaluation is also presented that indicates the measurement goals for many mirror nuclei, which are currently attainable in a week of radioactive beam delivery at the NSL.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Advancements in Heat Transfer and Fluid Mechanics (Fundamentals and Applications)

Thermo-fluid science is a foundational discipline for numerous mechanical systems, particularly in energy production and building equipment, where thermal and mechanical energy transfer play critical roles. Advancements in heat transfer and fluid mechanics have significantly enhanced these systems, driving progress in associated market sectors. For instance, evaporator and condenser coils are essential for optimizing vapor compression cycles in building equipment. Heat pumps used for space and water heating constitute a major share of building systems, with microchannel heat exchanger technology at the forefront of these innovations. It is worth mentioning that advancements in heat transfer and fluid mechanics significantly alleviate the challenge of designing energy-efficient building equipment. The development of research techniques has contributed significantly to the advancement of science; for example, in the experimental field, non-intrusive measurement techniques such as Particle Image Velocimetry (PIV) are now capable of resolving flow behavior in a 3D format for different length and time scales.

42 ENGINEERING↗
DOE OSTI2015

Fundamental edge broadening effects during focused electron beam induced nanosynthesis

In this study, we explore lateral broadening effects of 3D structures fabricated through focused electron beam induced deposition using MeCpPt(IV)Me 3 precursor. In particular, the scaling behavior of proximity effects as a function of the primary electron energy and the deposit height is investigated through experiments and validated through simulations. Correlated Kelvin force microscopy and conductive atomic force microscopy measurements identified conductive and non-conductive proximity regions. It was determined that the highest primary electron energies enable the highest edge sharpness while lower energies contain a complex convolution of broadening effects. In addition, it is demonstrated that intermediate energies lead to even more complex proximity effects that significantly reduce lateral edge sharpness and thus should be avoided if desiring high lateral resolution.

36 MATERIALS SCIENCE↗
DOE OSTI2016

The SINFONI Black Hole Survey: The black hole fundamental plane revisited and the paths of (co)evolution of supermassive black holes and bulges

We investigate the correlations between the black hole (BH) mass M{sub BH}, the velocity dispersion σ, the bulge mass M{sub Bu}, the bulge average spherical density ρ{sub h}, and its spherical half-mass radius r{sub h}, constructing a database of 97 galaxies (31 core ellipticals, 17 power-law ellipticals, 30 classical bulges, and 19 pseudobulges) by joining 72 galaxies from the literature to 25 galaxies observed during our recent SINFONI BH survey. For the first time we discuss the full error covariance matrix. We analyze the well-known M{sub BH}–σ and M{sub BH}–M{sub Bu} relations and establish the existence of statistically significant correlations between M{sub Bu} and r{sub h} and anticorrelations between M{sub Bu} and ρ{sub h}. We establish five significant bivariate correlations (M{sub BH}–σ–ρ{sub h}, M{sub BH}–σ–r{sub h}, M{sub BH}–M{sub Bu}–σ, M{sub BH}–M{sub Bu}–ρ{sub h}, M{sub BH}–M{sub Bu}–r{sub h}) that predict M{sub BH} of 77 core and power-law ellipticals and classical bulges with measured and intrinsic scatter as small as ≈0.36 dex and ≈0.33 dex, respectively, or 0.26 dex when the subsample of 45 galaxies defined by Kormendy and Ho is considered. In contrast, pseudobulges have systematically lower M{sub BH} but approach the predictions of all of the above relations at spherical densities ρ{sub h}⩾10{sup 10} M{sub ⊙} kpc{sup −3} or scale lengths r{sub h}⩽1 kpc. These findings fit in a scenario of coevolution of BH and classical-bulge masses, where core ellipticals are the product of dry mergers of power-law bulges and power-law ellipticals and bulges the result of (early) gas-rich mergers and of disk galaxies. In contrast, the (secular) growth of BHs is decoupled from the growth of their pseudobulge hosts, except when (gas) densities are high enough to trigger the feedback mechanism responsible for the existence of the correlations between M{sub BH} and galaxy structural parameters.

79 ASTRONOMY AND ASTROPHYSICS↗