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Results for “Chemical absorption”

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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Photochemically induced acousto-optics in gases

Acousto-optics consists of launching acoustic waves in a medium (usually a crystal) in order to modulate its refractive index and create a tunable optical grating. Here, in this article, we present the theoretical basis of an alternative scheme to generate acousto-optics in a gas, where the acoustic waves are initiated by the localized absorption (and thus gas heating) of spatially modulated UV light, as was demonstrated by Michine and Yoneda [Commun. Phys. 3, 24 (2020)]. We identify the chemical reactions initiated by the absorption of UV light via the photodissociation of ozone molecules present in the gas, and calculate the resulting temperature increase in the gas as a function of space and time. Solving the Euler fluid equations shows that the modulated, isochoric heating initiates a mixed acoustic-entropy wave in the gas, whose high-amplitude density (and thus refractive index) modulation can be used to manipulate a high-power laser. We calculate that diffraction efficiencies near 100% can be obtained using only a few millimeters of gas containing a few percent ozone fraction at room temperature, with UV fluences of less than 100 mJ/cm 2 —consistent with the experimental measurements. Our analysis suggests possible ways to optimize the diffraction efficiency by changing the buffer gas composition. Gases have optics damage thresholds 2–3 orders of magnitude beyond those of solids; these optical elements should therefore be able to manipulate kilojoule-class lasers.

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

Harnessing Neural Networks for Elucidating X-ray Absorption Structure–Spectrum Relationships in Amorphous Carbon

Improved understanding of structural and chemical properties through local experimental probes, such as X-ray absorption near-edge structure (XANES) spectroscopy, is crucial for the understanding and design of functional materials. In recent years, significant advancements have been made in the development of data science approaches for the automated interpretation of XANES structure–spectrum relationships. However, existing studies have primarily focused on crystalline solids and small molecules, while fewer efforts have been devoted to disordered systems. Thus, in this work, we demonstrate the development of neural network models for predicting and interpreting XANES spectra of amorphous carbon (a-C) from local structural descriptors. Comparison between different structural descriptors expectedly shows that the inclusion of both bond length and bond angle information is necessary for an accurate prediction of the spectra. Among the descriptors considered in this work, we find that the local many-body tensor representation yields the highest accuracy and greatest interpretability so that it can be leveraged to understand the importance of structural motifs in determining XANES spectra. Furthermore, we also discuss performance of neural network models for predicting both local structure features, such as bond lengths and bond angles, and global chemical composition, such as the sp:sp 2 :sp 3 ratio.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Laser-heated thruster

The development of a computer program for the design of the thrust chamber for a CW laser heated thruster was examined. Hydrodgen was employed as the propellant gas and high temperature absorber. The laser absorption coefficient of the mixture/laser radiation combination is given in temperature and species densities. Radiative and absorptive properties are given to determine radiation from such gas mixtures. A computer code for calculating the axisymmetric channel flow of a gas mixture in chemical equilibrium, and laser energy absorption and convective and radiative heating is described. It is concluded that: (1) small amounts of cesium seed substantially increase the absorption coefficient of hydrogen; (2) cesium is a strong radiator and contributes greatly to radiation of cesium seeded hydrogen; (3) water vapor is a poor absorber; and (4) for 5.3mcm radiation, both H2O/CO and NO/CO seeded hydrogen mixtures are good absorbers.

Kemp, N. H.↗
NASA NTRS1981

Optical properties of the crustal aerosol - Relation to chemical and physical characteristics

Crustal aerosol absorption, expressed as a wavelength dependent imaginary index of refraction, n(im), was measured at both visible and infrared wavelengths. Measurements at visible wavelengths show values of n(im) that range from 0.02 at 300 nm to 0.004 to 700 nm. Infrared measurements show an absorption that is dominated by a silicate absorption with a maximum value of n(im) of about 1 near 10 microns. Comparisons of the present measurements with other reported measurements of well-documented crustal aerosols show a great deal of similarity among the measured values. It is shown that these measured optical properties, and the similarities and differences in the measured values, can be understood in terms of mineralogical characteristics of the aerosol and fractionation processes that occur in the generation and transport of these aerosols.

Patterson, E. M.↗
NASA NTRS1982

A theoretical investigation of gaseous absorption by water droplets from SO2-HNO3-NH3-CO2-HCl mixtures

A physical-chemical model is developed and used to investigate gaseous absorption by water droplets from trace gas mixtures. The model is an extension of that of Carmichael and Peters (1979) and includes the simultaneous absorption of SO2, NH3, HNO3, CO2, and HCl. Gas phase depletion is also considered. Presented results demonstrate that the absorption behavior of raindrops is strongly dependent on drop size, fall distance, trace gas concentrations, and the chemical and physical properties of the constituents of the mixture. In addition, when gas phase depletion is considered, the absorption rates and equilibrium values are also dependent on the precipitation rate itself. Also, the trace constituents liquid phase concentrations may be a factor of six or more lower when gas depletion is considered then when the depletion is ignored. However, the hydrogen ion concentration may be insensitive to the gas phase depletion.

Adewuyi, Y. G.↗
NASA NTRS1994

Trace contaminant control simulation computer program, version 8.1

The Trace Contaminant Control Simulation computer program is a tool for assessing the performance of various process technologies for removing trace chemical contamination from a spacecraft cabin atmosphere. Included in the simulation are chemical and physical adsorption by activated charcoal, chemical adsorption by lithium hydroxide, absorption by humidity condensate, and low- and high-temperature catalytic oxidation. Means are provided for simulating regenerable as well as nonregenerable systems. The program provides an overall mass balance of chemical contaminants in a spacecraft cabin given specified generation rates. Removal rates are based on device flow rates specified by the user and calculated removal efficiencies based on cabin concentration and removal technology experimental data. Versions 1.0 through 8.0 are documented in NASA TM-108409. TM-108409 also contains a source file listing for version 8.0. Changes to version 8.0 are documented in this technical memorandum and a source file listing for the modified version, version 8.1, is provided. Detailed descriptions for the computer program subprograms are extracted from TM-108409 and modified as necessary to reflect version 8.1. Version 8.1 supersedes version 8.0. Information on a separate user's guide is available from the author.

Perry, J. L.↗
NASA NTRS1982

Chemical modification of TiO2 surfaces with methylsilanes and characterization by infrared absorption spectroscopy

Infrared absorption spectra of methylsilanes bonded to a TiO2 powder were obtained. The reacting silanes include Me sub (4-n)SiX sub n (n=1-4; X=Cl, OMe) and hexamethyldisilazane (HMDS). Reactions were performed on hydroxylated-but-anhydrous TiO2 surfaces in the gas phase. IR spectra confirm the presence of a bonded silane layer. Terminal surface OH groups are found to react more readily than bridging OH groups. By-products of the modification adsorp tenaciously to the surface. The various silanes show only small differences in their ability to sequester surface OH groups. Following hydrolysis in moist air, Si-OH groups are observed only for the tetrafunctional silanes.

Finklea, H. O.↗
DOE OSTI2023

Observations suggest that North African dust absorbs less solar radiation than models estimate

Abstract Desert dust accounts for a large fraction of shortwave radiation absorbed by aerosols, which adds to the climate warming produced by greenhouse gases. However, it remains uncertain exactly how much shortwave radiation dust absorbs. Here, we leverage in-situ measurements of dust single-scattering albedo to constrain absorption at mid-visible wavelength by North African dust, which accounts for approximately half of the global dust. We find that climate and chemical transport models overestimate North African dust absorption aerosol optical depth (AAOD) by up to a factor of two. This occurs primarily because models overestimate the dust imaginary refractive index, the effect of which is partially masked by an underestimation of large dust particles. Similar factors might contribute to an overestimation of AAOD retrieved by the Aerosol Robotic Network, which is commonly used to evaluate climate and chemical transport models. The overestimation of dust absorption by models could lead to substantial biases in simulated dust impacts on the Earth system, including warm biases in dust radiative effects.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2023

Observations Suggest That North African Dust Absorbs Less Solar Radiation Than Models Estimate

Desert dust accounts for a large fraction of shortwave radiation absorbed by aerosols, which adds to the climate warming produced by greenhouse gases. However, it remains uncertain exactly how much shortwave radiation dust absorbs. Here, we leverage in-situ measurements of dust single-scattering albedo to constrain absorption at mid-visible wavelength by North African dust, which accounts for approximately half of the global dust. We find that climate and chemical transport models overestimate North African dust absorption aerosol optical depth (AAOD) by up to a factor of two. This occurs primarily because models overestimate the dust imaginary refractive index, the effect of which is partially masked by an underestimation of large dust particles. Similar factors might contribute to an overestimation of AAOD retrieved by the Aerosol Robotic Network, which is commonly used to evaluate climate and chemical transport models. The overestimation of dust absorption by models could lead to substantial biases in simulated dust impacts on the Earth system, including warm biases in dust radiative effects.

Atmospheric science↗
NASA NTRSDate not supplied

Shock Tube Characterization of Laser Absorption Sensors for Combustion Measurements of Green Propellants

Chemical kinetic models for green spacecraft propulsion systems are needed to calculate efficiency, estimate toxic products, and mitigate plume impingement risks. Laser absorption spectroscopy (LAS) is a common technique used to measure time-resolved mole fraction for model validation. LAS was used to measure species-time history nitrous oxide (N2O) and carbon monoxide (CO) behind reflected shock waves. The diagnostics were implemented at the University of Central Florida high-pressure shock tube facility. A mixture of ethylene (0.002) and N2O (0.008) was diluted with argon gas (0.99) and shock heated 12 bar and temperatures from 1400 to 1600 K.

Marley A. Albright↗
NASA NTRS1984

Characterization of physio-chemical properties of polymeric and electrochemical materials for aerospace flight

Sealed nickel cadmium cells having undergone a large number of cycles were discharged using the Hg/HgO reference electrode. The negative electrode exhibited the second plateau. SEM of negative plates of such cells show clusters of large crystals of cadmium hydroxide. These large crystals on the negative plates disappear after continuous overcharging in flooded cells. Atomic Absorption Spectroscopy and standard wet chemical methods are being used to determine the cell materials viz: nickel, cadmium, cobalt, potassum and carbonate. The anodes and cathodes are analyzed after careful examination and the condition of the separator material is evaluated.

Rock, M.↗
DOE OSTI2025

Selection of solvents for integrated CO 2 absorption and electrochemical reduction systems

Abstract Solvent‐based electrochemical CO 2 reduction (CO 2 R) enables the production of chemicals or fuels using CO 2 from a preceding absorption process. Employing previously tested CO 2 capture solvents does not ensure their suitability for either CO 2 R or integrated CO 2 absorption‐reduction. We propose solvent selection criteria that include the CO 2 solubility, kinetic constant, ionic conductivity, concentration of the bicarbonate, carbamate, and solvent cation in the CO 2 ‐loaded solution, and sustainability indicators. They are implemented for solvent selection (a) from novel, aqueous mixtures of N ‐methylcyclohexylamine (MCA) with piperazine (PZ), 2‐amino‐2‐methyl‐1‐propanol (AMP), potassium hydroxide (KOH), and potassium chloride (KCl) and (b) from aqueous monoethanolamine (MEA), AMP, KOH, MCA, and PZ solutions. Versions of a modified Kent‐Eisenberg model for strong bases, carbamate, and non‐carbamate‐forming amine solutions are developed and parameterized through experimental equilibrium measurements. CO 2 R experimental results are presented for solutions of KOH and MCA + KOH, as these indicate desired trade‐offs for CO 2 absorption and reduction.

Amines↗
DOE OSTI2024

Structural modeling of high-entropy oxides battery anodes using x-ray absorption spectroscopy

High-entropy oxides (HEOs) are single phase solid solutions where five or more metals share the same sublattice, giving rise to unexpected features in various fields of applications. Recently, HEOs have emerged as an alternative conversion electrode anode material for next-generation Li-ion batteries, where the combination of several different elements in a single solid solution can synergistically act to overcome some of its main drawbacks, improving performance. Due to their chemical complexity, x-ray absorption spectroscopy (XAS) emerges as an appropriate technique to study the electronic (x-ray absorption near edge structure, XANES) and local structure (extended x-ray absorption fine structure, EXAFS) of these compounds as a function of cycling. This work aims to highlight the capabilities of XAS as an element-specific probe to understand a material’s structure at the atomistic level through EXAFS modeling of (MgFeCoNiCuZn)O high-entropy system and how to extract valuable information about the bond distance, number of near neighbors, and local disorder, which are crucial to a full understanding of the electrochemical reaction mechanisms of such battery electrodes.

25 ENERGY STORAGE↗
NASA NTRS1997

Barium Nitrate Raman Laser Development for Remote Sensing of Ozone

In order to understand the impact of anthropogenic emissions upon the earth's environment, scientists require remote sensing techniques which are capable of providing range-resolved measurements of clouds, aerosols, and the concentrations of several chemical constituents of the atmosphere. The differential absorption lidar (DIAL) technique is a very promising method to measure concentration profiles of chemical species such as ozone and water vapor as well as detect the presence of aerosols and clouds. If a suitable DIAL system could be deployed in space, it would provide a global data set of tremendous value. Such systems, however, need to be compact, reliable, and very efficient. In order to measure atmospheric gases with the DIAL technique, the laser transmitter must generate suitable on-line and off-line wavelength pulse pairs. The on-line pulse is resonant with an absorption feature of the species of interest. The off-line pulse is tuned so that it encounters significantly less absorption. The relative backscattered power for the two pulses enables the range-resolved concentration to be computed. Preliminary experiments at NASA LaRC suggested that the solid state Raman shifting material, Ba(NO3)2, could be utilized to produce these pulse pairs. A Raman oscillator pumped at 532 nm by a frequency-doubled Nd:YAG laser can create first Stokes laser output at 563 nm and second Stokes output at 599 nm. With frequency doublers, UV output at 281 nm and 299 nm can be subsequently obtained. This all-solid state system has the potential to be very efficient, compact, and reliable. Raman shifting in Ba(NO3)2, has previously been performed in both the visible and the infrared. The first Raman oscillator in the visible region was investigated in 1986 with the configurations of plane-plane and unstable telescopic resonators. However, most of the recent research has focused on the development of infrared sources for eye-safe lidar applications.

McCray, Christopher L.↗
DOE OSTI2020

Robust framework and software implementation for fast speciation mapping

One of the greatest benefits of synchrotron radiation is the ability to perform chemical speciation analysis through X-ray absorption spectroscopies (XAS). XAS imaging of large sample areas can be performed with either full-field or raster-scanning modalities. A common practice to reduce acquisition time while decreasing dose and/or increasing spatial resolution is to compare X-ray fluorescence images collected at a few diagnostic energies. In this work, several authors have used different multivariate data processing strategies to establish speciation maps. Furthermore, the theoretical aspects and assumptions that are often made in the analysis of these datasets are focused on. A robust framework is developed to perform speciation mapping in large bulk samples at high spatial resolution by comparison with known references. Two fully operational software implementations are provided: a user-friendly implementation within the MicroAnalysis Toolkit software, and a dedicated script developed under the R environment. The procedure is exemplified through the study of a cross section of a typical fossil specimen. Additionally, the algorithm provides accurate speciation and concentration mapping while decreasing the data collection time by typically two or three orders of magnitude compared with the collection of whole spectra at each pixel. Whereas acquisition of spectral datacubes on large areas leads to very high irradiation times and doses, which can considerably lengthen experiments and generate significant alteration of radiation-sensitive materials, this sparse excitation energy procedure brings the total irradiation dose greatly below radiation damage thresholds identified in previous studies. This approach is particularly adapted to the chemical study of heterogeneous radiation-sensitive samples encountered in environmental, material, and life sciences.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Ultrafast solvent-to-solute proton transfer mediated by intermolecular coherent vibrations

Ultrafast photoinduced excited-state proton transfer (ESPT) plays a crucial role in protecting biomolecules and functional materials from photodamage. However, the influence of solute-solvent interactions on ESPT dynamics remains under active investigation. Here, we present an ultrafast spectroscopic study of ESPT in the photobase 2-(2´-pyridyl)benzimidazole (PBI) in methanol. Ultrafast absorption spectroscopy, supported by quantum chemical calculations, reveals three distinct kinetic steps: (1) a 2.2 ps solvent-to-solute proton transfer, (2) subsequent nonradiative relaxation to the ground state within 31 ps, producing a vibrationally hot ensemble with substantial excess kinetic energy, and (3) equilibration as this energy dissipates into the surrounding solvent bath over 186 ps. Femtosecond-resolved dynamics exhibit oscillatory signals indicative of coherent wavepacket motion on the S 1 potential energy surface. A phase flip in the excited-state absorption maximum confirms this assignment. Fourier analysis resolves two dominant periods (∼117 fs and ∼340 fs), corresponding to in-plane and out-of-plane vibrational modes coupled between PBI and the hydrogen-bonded methanol molecule. The rapid dephasing ( < 300 fs) suggests that the nuclear wavefunction evolves on an anharmonic potential energy surface while traversing the ESPT reaction coordinate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Chemical contamination remote sensing

A ground mobile laser test bed system was assembled to assess the feasibility of detection of various types of chemical contamination using Differential Scattering (DISC) and Differential Absorption (DIAL) Lidar techniques. Field experiments with the test bed system using chemical simulants were performed. Topographic reflection and range resolved DIAL detection of vapors as well as DISC detection of aerosols and surface contamination were achieved. Review of detection principles, design of the test bed system, and results of the experiments are discussed.

Carrico, J. P.↗