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Results for “Real Analytic Functions”

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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Sustainable valorization of waste tires: Selective hydrotreating for renewable p-cymene production

The escalating global concern over waste tire management driven by the surge in automobiles necessitates sustainable and innovative solutions. Here, this study posits a novel approach by introducing a selective catalytic hydrogenation and dehydrogenation process using a tandem two-stage pressurized fixed-bed reactor, aiming to convert waste tires into valuable sulfur-free p-cymene. The experimental results indicate that among the studied catalysts including Pt/C, Pd/C, Ru/C, and Ni/Al 2 O 3 -SiO 2 , the Pd/C exhibits concomitant hydrogenation and dehydrogenation functionalities, achieving full conversion and displaying 100 % selectivity towards p-cymene from limonene model compound. Furthermore, the Pd/C catalyst demonstrates remarkable efficiency in converting real-world waste tires into p-cymene, yielding up to 134.8 mg/g at optimal conditions. Importantly, this catalyst also facilitates complete hydrodesulfurization activity, addressing environmental concerns by producing sulfur-free liquid products. This innovative method not only optimizes p-cymene synthesis from waste tires but also contributes to environmental sustainability, showcasing both economic and ecological viability.

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

Real-space visualization of conformation-independent oligothiophene electronic structure

We present scanning tunneling microscopy and spectroscopy (STM/STS) investigations of the electronic structures of different alkyl-substituted oligothiophenes on the Au(111) surface. STM imaging showed that on Au(111), oligothiophenes adopted distinct straight and bent conformations. By combining STS maps with STM images, we visualize, in real space, particle-in-a-box-like oligothiophene molecular orbitals. We demonstrate that different planar conformers with significant geometrical distortions of oligothiophene backbones surprisingly exhibit very similar electronic structures, indicating a low degree of conformation-induced electronic disorder. The agreement of these results with gas-phase density functional theory calculations implies that the oligothiophene interaction with the Au(111) surface is generally insensitive to molecular conformation.

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

Using X-ray free-electron lasers for spectroscopy of molecular catalysts and metalloenzymes

The metal centers in metalloenzymes and molecular catalysts are responsible for the rearrangement of atoms and electrons during complex chemical reactions, and they enable selective pathways of charge and spin transfer, bond breaking/making and the formation of new molecules. Mapping the electronic structural changes at the metal sites during the reactions gives a unique mechanistic insight that has been difficult to obtain to date. The development of X-ray free-electron lasers (XFELs) enables powerful new probes of electronic structure dynamics to advance our understanding of metalloenzymes. The ultrashort, intense and tunable XFEL pulses enable X-ray spectroscopic studies of metalloenzymes, molecular catalysts and chemical reactions, under functional conditions and in real time. In this Technical Review, we describe the current state of the art of X-ray spectroscopy studies at XFELs and highlight some new techniques currently under development. With more XFEL facilities starting operation and more in the planning or construction phase, new capabilities are expected, including high repetition rate, better XFEL pulse control and advanced instrumentation. For the first time, it will be possible to make real-time molecular movies of metalloenzymes and catalysts in solution, while chemical reactions are taking place.

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

Real Time Spectroscopic Ellipsometry Analysis of First Stage CuIn1-xGaxSe2 Growth: Indium-Gallium Selenide Co-Evaporation

Real time spectroscopic ellipsometry (RTSE) has been applied for in-situ monitoring of the first stage of copper indium-gallium diselenide (CIGS) thin film deposition by the three-stage co-evaporation process used for fabrication of high efficiency thin film photovoltaic (PV) devices. The first stage entails the growth of indium-gallium selenide (In 1-x Gax) 2 Se 3 (IGS) on a substrate of Mo-coated soda lime glass maintained at a temperature of 400 °C. This is a critical stage of CIGS deposition because a large fraction of the final film thickness is deposited, and as a result precise compositional control is desired in order to achieve the optimum performance of the resulting CIGS solar cell. RTSE is sensitive to monolayer level film growth processes and can provide accurate measurements of bulk and surface roughness layer thicknesses. These in turn enable accurate measurements of the bulk layer optical response in the form of the complex dielectric function ε = ε 1 - iε 2 , spectra. Here, RTSE has been used to obtain the (ε 1 , ε 2 ) spectra at the measurement temperature of 400 °C for IGS thin films of different Ga contents (x) deduced from different ranges of accumulated bulk layer thickness during the deposition process. Applying an analytical expression in common for each of the (ε 1 , ε 2 ) spectra of these IGS films, oscillator parameters have been obtained in the best fits and these parameters in turn have been fitted with polynomials in x. From the resulting database of polynomial coefficients, the (ε 1 , ε 2 ) spectra can be generated for any composition of IGS from the single parameter, x. The results have served as an RTSE fingerprint for IGS composition and have provided further structural information beyond simply thicknesses, for example information related to film density and grain size. The deduced IGS structural evolution and the (ε 1 , ε 2 ) spectra have been interpreted as well in relation to observations from scanning electron microscopy, X-ray diffractometry and energy-dispersive X-ray spectroscopy profiling analyses. Overall the structural, optical and compositional analysis possible by RTSE has assisted in understanding the growth and properties of three stage CIGS absorbers for solar cells and shows future promise for enhancing cell performance through monitoring and control.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Synthesis of observed and simulated rain microphysics to inform a new Bayesian statistical framework for microphysical parameterization in climate models (Final Scientific Report)

This project aimed to investigate a new approach to bulk microphysics schemes. We identified the need to move beyond the fixed structural assumptions and approximation of existing schemes. For example, most schemes assume some functional form for the rain drop size distribution (e.g. a gamma or exponential distribution). Most schemes then evolve some number of statistical moments of that distribution via various processes, such as evaporation, sedimentation, collision-coalescence, and collisional breakup. These microphysical processes, in turn, are typically some fixed functional form derived from either some other (more detailed) model, or using some single-particle rates that are then integrated over the size distribution. While these process rate functions may have some free parameters to adjust, in other cases doing so is impossible (e.g. when the process rates are analytical or piecewise solutions to some target function). Our goal was to build and test a scheme that assumed no size distribution form, and used a series of power laws as the basis for the process rates. Moments of the size distribution would be predicted, but no underlying size distribution would be specified. Any number or choice of size distribution moments could be used, and any number of power laws could be employed to model the process rates. Thus, our approach is flexible, and can seamlessly scale across levels of complexity, as demanded by the data. Bayesian inference then would provide the formalism to estimate the model parameters and structure, allowing for robust uncertainty quantification. We proposed testing this framework in idealized simulations using bin microphysical schemes as a data source. We also proposed using real data to inform our microphysics scheme, and also that we would integrate our scheme into WRF.

58 GEOSCIENCES↗
DOE OSTI2022

Real time quantification of mixed ion and electron transfer associated with the doping of poly(3-hexylthiophene)

Conjugated polymers have promising applications in electronics and energy storage due to the polymer's tunable conductivity and redox activity. For example, the conductivity of poly(3-hexylthiophene) (P3HT) is heavily dependent upon the doping level and the dopant type. This feature becomes especially important when considering P3HT or similar conjugated polymers for devices that require switching between electronic states (conductive vs. insulating). In this study, the mechanism of mixed ion-electron transfer studied using electrochemical quartz crystal microbalance with dissipation monitoring (EQCM-D) is discussed. During cyclic voltammetry and galvanostatic charge–discharge experiments, the mass change of a P3HT film is monitored in real time. Distinct mass transfer regions are quantified as a function of doping level and potential, which are then correlated to changes with in situ conductance and spectroelectrochemical response. To identify the time scale at which the doping reaction transitions from kinetic to diffusion control, electrochemical impedance spectroscopy is coupled with EQCM-D. Finally, this work gives valuable insight into the nature of mixed ion–electron transfer, including its time scale, as it relates to the electronic properties of P3HT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2010

Serious Games that Improve Performance

Serious games can help people function more effectively in complex settings, facilitate their role as team members, and provide insight into their team's mission. In such games, coordination and cooperation among team members are foundational to the mission's success and provide a preview of what individuals and the team as a whole could choose to do in a real scenario. Serious games often model events requiring life-or-death choices, such as civilian rescue during chemical warfare. How the players communicate and what actions they take can determine the number of lives lost or saved. However, merely playing a game is not enough to realize its most practical value, which is in learning what actions and communication methods are closest to what the mission requires. Teams often play serious games in isolation, so when the game is complete, an analytical stage is needed to extract the strategies used and examine each strategy's success relative to the others chosen. Recognizing the importance of this next stage, Noblis has been developing Game Analysis, software that parses individual game play into meaningful units and generates a strategic analysis. Trainers create a custom game-specific grammar that reflects the objects and range of actions allowable in a particular game, which Game Analysis then uses to parse the data and generate a practical analysis. Trainers have then enough information to represent strategies in tools, such as Gantt and heat map charts. First-responder trainees in North Carolina have already partnered Hot-Zone and Game Analysis with great success.

McGowan, Clement, III↗
DOE OSTI2017

Detection of Ketones by a Novel Technology: Dipolar Proton Transfer Reaction Mass Spectrometry (DP-PTR-MS)

Proton transfer reaction mass spectrometry (PTR-MS) has played an important role in the field of real-time monitoring of trace volatile organic compounds (VOCs) due to its advantages such as low limit of detection (LOD) and fast time response. Recently, a new technology of proton extraction reaction mass spectrometry (PER-MS) with negative ions OH{sup –} as the reagent ions has also been presented, which can be applied to the detection of VOCs and even inorganic compounds. In this work, we combined the functions of PTR-MS and PER-MS in one instrument, thereby developing a novel technology called dipolar proton transfer reaction mass spectrometry (DP-PTR-MS). The selection of PTR-MS mode and PER-MS mode was achieved in DP-PTR-MS using only water vapor in the ion source and switching the polarity. In this experiment, ketones (denoted by M) were selected as analytes. The ketone (molecular weight denoted by m) was ionized as protonated ketone [M + H]{sup +} [mass-to-charge ratio (m/z) m + 1] in PTR-MS mode and deprotonated ketone [M – H]{sup –} (m/z m – 1) in PER-MS mode. By comparing the m/z value of the product ions in the two modes, the molecular weight of the ketone can be positively identified as m. Results showed that whether it is a single ketone sample or a mixed sample of eight kinds of ketones, the molecular weights can be detected with DP-PTR-MS. The newly developed DP-PTR-MS not only maintains the original advantages of PTR-MS and PER-MS in sensitive and rapid detection of ketones, but also can estimate molecular weight of ketones. .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2012

Rotorcraft Diagnostics

Health management (HM) in any engineering systems requires adequate understanding about the system s functioning; a sufficient amount of monitored data; the capability to extract, analyze, and collate information; and the capability to combine understanding and information for HM-related estimation and decision-making. Rotorcraft systems are, in general, highly complex. Obtaining adequate understanding about functioning of such systems is quite difficult, because of the proprietary (restricted access) nature of their designs and dynamic models. Development of an EIM (exact inverse map) solution for rotorcraft requires a process that can overcome the abovementioned difficulties and maximally utilize monitored information for HM facilitation via employing advanced analytic techniques. The goal was to develop a versatile HM solution for rotorcraft for facilitation of the Condition Based Maintenance Plus (CBM+) capabilities. The effort was geared towards developing analytic and reasoning techniques, and proving the ability to embed the required capabilities on a rotorcraft platform, paving the way for implementing the solution on an aircraft-level system for consolidation and reporting. The solution for rotorcraft can he used offboard or embedded directly onto a rotorcraft system. The envisioned solution utilizes available monitored and archived data for real-time fault detection and identification, failure precursor identification, and offline fault detection and diagnostics, health condition forecasting, optimal guided troubleshooting, and maintenance decision support. A variant of the onboard version is a self-contained hardware and software (HW+SW) package that can be embedded on rotorcraft systems. The HM solution comprises components that gather/ingest data and information, perform information/feature extraction, analyze information in conjunction with the dependency/diagnostic model of the target system, facilitate optimal guided troubleshooting, and offer decision support for optimal maintenance.

Haste, Deepak↗
DOE OSTI2020

Surrogate Suspension-Resuspension Study

The objective of this study was to conduct a series of tests looking at the deposition and resuspension of aerosol particles deposited onto multiple representative substrate surfaces for a range of particle sizes under varying environmental conditions. The benefit of this study is to provide additional insight into the understanding of early time resuspension from different mechanisms and compare to existing literature. The resuspension methods utilized in this study were full-scale and the substrates were representative of real- world ground level conditions. Multiple experiments were conducted to assess the impact on resuspension from the varying substrates and mechanisms. The results of this study show variations in the size distribution of aerosol as a function of height from the source resuspension factors. Additionally, the aerosolized mass concentration and resuspension factor were evaluated. The maximum resuspension factor was found to be on the order of 10 -4 m -1 which is higher than most resuspension factors found in literature but represents idealized conditions due to the well constrained experimental setup.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The enigmatic Galactic Center excess: Spurious point sources and signal mismodeling

The Galactic Center GeV excess (GCE) has garnered great interest as a possible signal of either dark matter annihilation or some novel astrophysical phenomenon, such as a new population of gamma-ray emitting pulsars. In a companion paper, we showed that in a 10° radius region of interest (ROI) surrounding the Galactic Center, apparent evidence for GCE point sources (PSs) from non-Poissonian template fitting (NPTF) is actually an artifact of unmodeled north-south asymmetry of the GCE. In this work, we develop a simplified analytic description of how signal mismodeling can drive an apparent preference for a PS population, and demonstrate how the behavior pointed out in the companion paper also appears in simpler simulated datasets that contain no PS signals at all. We explore the generality of this behavior in the real gamma-ray data, and discuss the implications for past and future studies using NPTF techniques. While the drop in PS preference once north-south asymmetry is included is not ubiquitous in larger ROIs, we show that any overly-rigid signal model is expected to yield a spurious PS signal that can appear very convincing: as well as apparent significance comparable to what one would expect from a true PS population, the signal can exhibit stability against a range of variations in the analysis, and a source count function that is very consistent with previous apparent NPTF-based detections of a GCE PS population. This contrasts with previously studied forms of systematic mismodeling which are unlikely to mimic a PS population in the same way. Finally, in the light of this observation, and its explicit realization in the region where the GCE is brightest, we argue that a dominantly smooth origin for the GCE is not in tension with existing NPTF analyses.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Self-consistent second-order Green’s function perturbation theory for periodic systems

Despite recent advances, systematic quantitative treatment of the electron correlation problem in extended systems remains a formidable task. Systematically improvable Green’s function methods capable of quantitatively describing weak and at least qualitatively strong correlations appear as promising candidates for computational treatment of periodic systems. We present a periodic implementation of temperature-dependent self-consistent 2nd-order Green’s function (GF2) method, where the self-energy is evaluated in the basis of atomic orbitals. Evaluating the real-space self-energy in atomic orbitals and solving the Dyson equation in k-space are the key components of a computationally feasible algorithm. We apply this technique to the one-dimensional hydrogen lattice — a prototypical crystalline system with a realistic Hamiltonian. By analyzing the behavior of the spectral functions, natural occupations, and self-energies, we claim that GF2 is able to recover metallic, band insulating, and at least qualitatively Mott regimes. We observe that the iterative nature of GF2 is essential to the emergence of the metallic and Mott phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Real-Time Modulation of Hydrogen Evolution Activity of Graphene Electrodes Using Mechanical Strain

This paper reports the effect of mechanically applied elastic strain on the hydrogen evolution reaction (HER) activity of graphene under acidic conditions. Here, applied tensile strain of 0.2% on a graphene electrode is shown to lead to a 1–3% increase of HER current. Tensile strain increases HER activity while compressive strain decreases it. Density functional theory (DFT) calculations using a periodic graphene slab model show increasing in the adsorption energy of H atom with growing tensile strain, leading to a corresponding enhancement of current density in HER, similar to that observed experimentally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1958

Elliptic Functions and Integrals with Real Modulus in Fluid Mechanics

Advantage of the elliptic functions and of the more general functions of Schwarz for fluid mechanics. Flows outside and inside polygons. Application to the calculation of an elbow diffuser for a wind tunnel. Properties of the elliptic integrals of the first kind and of the elliptic functions. Properties of the theta functions and decomposition of the elliptic functions into products of theta functions. Properties of the zeta functions. Decomposition of the elliptic functions into sums of zeta functions and calculations of the elliptic integrals. Applications to the calculation of wing profiles, of compressor profiles, and to the study of the vibrations of airplane wings and of compressor vanes. The manuscript of the present paper was checked by Mr. Eichelbrenner who corrected several imperfections and suggested numerous improvements to make reading of the paper easier. However, the limited subject does not permit filling in more than an incomplete knowledge of the properties of analytic functions.

Legendre, Robert↗
DOE OSTI2022

Imaginary admittance and charge transfer resistance correlate to the physiological status of Shewanella oneidensis cultures in real time

Monitoring microbial activity is essential for industrial and environmental applications to proceed efficiently. To minimize time and labor-intensive monitoring, a new paradigm is required for in-situ, real time analysis. Since bioconversion of organics is accomplished by microorganisms through the oxidation of feedstocks linked to the reduction of electron acceptors, microorganisms can be viewed as electrochemical catalysts. In this respect, cell membranes have an electrical potential, which is analogous to a conventional capacitor and linked dynamically to cellular activity. Here, in this study, we demonstrate the use of electrochemical impedance spectrometry (EIS) and cyclic voltammetry (CV) for monitoring microbial metabolic activity in real time, in-situ. The effect of organic electron donors as a function of concentration to the physiological status of strains of Shewanella oneidensis was determined. In this study, the pyomelanin overproducer (S. oneidensis ΔhmgA) and the pyomelanin deficient mutant (S. oneidensis ΔmelA) were chosen due to different surface electrochemical characteristics along with differences in oxygen utilization efficiency. CV, relative admittance, phase shift and permittivity changed with growth status and correlated with electron flow from organic carbon sources and terminal electron acceptor availability. This work offers a novel and inexpensive approach to real time monitoring with the advantage of abundant data.

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

Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew–Zunger Self-Interaction Corrected Density Functional Theory Calculations

Implentation of seminumerical stability analysis for calculations using the Perdew-Zunger self-interaction correction is described. It is shown that real-valued solutions of the Perdew-Zunger equations for gas phase atoms are unstable with respect to imaginary orbital rotations, confirming that a proper implementation of the correction requires complex-valued orbitals. The orbital density dependence of the self-interaction corrected functional is found to lead to multiple local minima in the case of the acrylic acid, H 6 , and benzene molecules. Finally, in the case of benzene, symmetry breaking that results in incorrect ground state geometry is found to occur, erroneously leading to alternating bond lengths in the molecule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A Closer Look at Tip-Enhanced Raman Chemical Reaction Nanoimages

Tip-enhanced Raman spectroscopy (TERS) is a powerful technique that enables ultrahigh spatial resolution and ultrasensitive chemical imaging. This technique’s ability to track plasmon-induced/enhanced chemical reactions in real space has gained increasing popularity in recent years. Here, in this study, we expose inherent difficulties associated with assigning TERS signatures that accompany chemical transformations. Namely, distinct selection rules as well as the possibility of multiple physical processes/chemical reaction pathways complicate spectral assignments and necessitate caution in assigning the experimental observables. We illustrate the latter using 4,4'-dimercaptostilbene-functionalized plasmonic silver nanocubes, wherein we identify the TERS signatures of product formation, molecular charging, multipolar Raman scattering, and preferred molecular orientations that all lead to distinct and assignable spectral patterns.

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

Real-time tracking of structural evolution in 2D MXenes using theory-enhanced machine learning

In situ Electron Energy Loss Spectroscopy (EELS) combined with Transmission Electron Microscopy (TEM) has traditionally been pivotal for understanding how material processing choices affect local structure and composition. However, the ability to monitor and respond to ultrafast transient changes, now achievable with EELS and TEM, necessitates innovative analytical frameworks. Here, we introduce a machine learning (ML) framework tailored for the real-time assessment and characterization of in operando EELS Spectrum Images (EELS-SI). We focus on 2D MXenes as the sample material system, specifically targeting the understanding and control of their atomic-scale structural transformations that critically influence their electronic and optical properties. This approach requires fewer labeled training data points than typical deep learning classification methods. By integrating computationally generated structures of MXenes and experimental datasets into a unified latent space using Variational Autoencoders (VAE) in a unique training method, our framework accurately predicts structural evolutions at latencies pertinent to closed-loop processing within the TEM. This study presents a critical advancement in enabling automated, on-the-fly synthesis and characterization, significantly enhancing capabilities for materials discovery and the precision engineering of functional materials at the atomic scale.

47 OTHER INSTRUMENTATION↗