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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Fast dynamics of a hydrogen-bonding glass forming liquid: Chemical exchange-induced spectral diffusion in 2D IR spectroscopy

Polarization-selective Two Dimensional Infrared (2D IR) and IR pump-probe spectroscopies have been performed on the hydrogen bonding glass forming liquid 2-biphenylmethanol doped with the long-lived vibrational probe phenylselenocyanate over a wide range of temperatures. The spectral diffusion seen in the 2D spectra was found to have a large polarization dependence, in large excess of what is predicted by standard theory. This anomaly was explained by decomposing the 2D spectra into hydrogen-bonding and non-bonding components, which exchange through large-angle orientational motion. By adapting chemical exchange theories, parameters for the component peaks were then calculated by fitting the polarization-dependent spectral diffusion and the pump-probe anisotropy. A model of highly heterogeneous exchange and orientational dynamics was used to explain the observed time dependences as a function of temperature on fast time scales. The experimental observations, the kinetic modeling, and physical arguments lead to the determination of the times for interconversion of slow dynamics structural domains to fast dynamics structural domains in the supercooled liquid as a function of temperature. The slow to fast domain interconversion times range from 40 ps at 355 K to 5000 ps at 270 K.

14 SOLAR ENERGY↗
DOE OSTI2020

In-situ fabrication and transport properties of (111) Y 2 Ir 2 O 7 epitaxial thin film

We report on the successful fabrication of (111) oriented thin films of pyrochlore iridate Y 2 Ir 2 O 7 by means of solid phase epitaxy. Essentially, we developed an entirely in situ annealing protocol, which is superior to the conventional ex-situ routine that requires multi-hour annealing to stabilize the proper pyrochlore structure. The morphological quality of the films has been confirmed by x-ray diffraction, reflectivity, and reciprocal space mapping, demonstrating their high crystallinity with a pure pyrochlore phase and an expected epitaxial relation to the substrate. Strikingly, below the magnetic phase transition, the temperature dependence of resistivity shows a power-law behavior with the power exponent of similar to 3/2, characteristic of a Weyl semimetal in the presence of impurities and electron-electron correlations. Finally, below 10K, the magneto-transport measurements reveal the emergence of a non-saturated negative magnetoresistance up to 9T with a small "valley" around zero field. These findings are further interpreted in relation to the weak anti-localization effect and the non-collinear antiferromagnetic ordering on the Ir sublattice.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ultra-short pulse generation from mid-IR to THz range using plasma wakes and relativistic ionization fronts

In this work, we discuss numerical and experimental results on frequency downshifting and upshifting of a 10 μ m infrared (IR) laser to cover the entire wavelength (frequency) range from λ = 1 to 150 μ m ( ν = 300–2 THz) using two different plasma techniques. The first plasma technique utilizes frequency downshifting of the drive laser pulse in a nonlinear plasma wake. Based on this technique, we have proposed and demonstrated that in a tailored plasma structure, multi-millijoule energy, single-cycle, long-wavelength IR (3–20 μ m) pulses can be generated by using an 810 nm Ti:sapphire drive laser. Here, we extend this idea to the THz frequency regime. We show that sub-joule, terawatts, single-cycle terahertz (2–12 THz or 150–25 μ m) pulses can be generated by replacing the drive laser with a picosecond 10 μ m CO 2 laser and a different shaped plasma structure. The second plasma technique employs frequency upshifting by colliding a CO 2 laser with a rather sharp relativistic ionization front created by ionization of a gas in less than half cycle (17 fs) of the CO 2 laser. Even though the electrons in the ionization front carry no energy, the frequency of the CO 2 laser can be upshifted due to the relativistic Doppler effect as the CO 2 laser pulse enters the front. The wavelength can be tuned from 1 to 10 μ m by simply changing the electron density of the front. While the upshifted light with 5 < λ ( μ m ) < 10 propagates in the forward direction, that with 1 < λ ( μ m ) < 5 is back-reflected. These two plasma techniques seem extremely promising for covering the entire molecular fingerprint region.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Lessons from combined experimental and theoretical examination of the FTIR and 2D-IR spectroelectrochemistry of the amide I region of cytochrome c</em

Amide I difference spectroscopy is widely used to investigate protein function and structure changes. In this article, we show that the common approach of assigning features in amide I difference signals to distinct secondary structure elements in many cases may not be justified. Evidence comes from Fourier transform infrared (FTIR) and 2D-IR spectroelectrochemistry of the protein cytochrome c in the amide I range, in combination with computational spectroscopy based on molecular dynamics (MD) simulations. This combination reveals that each secondary structure unit, such as an alpha-helix or a beta-sheet, exhibits broad overlapping contributions, usually spanning a large part of the amide I region, which in the case of difference absorption experiments (such as in FTIR spectroelectrochemistry) may lead to intensity-compensating and even sign-changing contributions. We use cytochrome c as the test case, as this small electron-transferring redox-active protein contains different kinds of secondary structure units. Upon switching its redox-state, the protein exhibits a different charge distribution while largely retaining its structural scaffold. Our theoretical analysis suggests that the change in charge distribution contributes to the spectral changes and that structural changes are small. However, in order to confidently interpret FTIR amide I difference signals in cytochrome c and proteins in general, MD simulations in combination with additional experimental approaches such as isotope labeling, the insertion of infrared labels to selectively probe local structural elements will be required. In case these data are not available, a critical assessment of previous interpretations of protein amide I 1D- and 2D-IR difference spectroscopy data is warranted.

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

Simulations of the IR and Raman spectra of water confined in amorphous silica slit pores

Water in nano-scale confining environments is a key element in many biological, material, and geological systems. The structure and dynamics of the liquid can be dramatically modified under these conditions. Probing these changes can be challenging, but vibrational spectroscopy has emerged as a powerful tool for investigating their behavior. A critical, evolving component of this approach is a detailed understanding of the connection between spectroscopic features and molecular-level details. In this paper, this issue is addressed by using molecular dynamics simulations to simulate the linear infrared (IR) and Raman spectra for isotopically dilute HOD in D 2 O confined in hydroxylated amorphous silica slit pores. The effect of slit-pore width and hydroxyl density on the silica surface on the vibrational spectra is also investigated. The primary effect of confinement is a blueshift in the frequency of OH groups donating a hydrogen bond to the silica surface. This appears as a slight shift in the total (measurable) spectra but is clearly seen in the distance-based IR and Raman spectra. Analysis indicates that these changes upon confinement are associated with the weaker hydrogen-bond accepting properties of silica oxygens compared to water molecules.

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

Isolating solvent–solute hydrogen bonding interactions via 2D IR solvation shell spectroscopy

The solvation shell around a solute is a fundamental feature of liquid-phase solutions, determining the behavior and properties of both the solute and the overall solution. Direct experimental measurements of the solvation shell properties are challenging due to the strong signals generated from the bulk solvent, which overwhelm the small contribution of the solvation shell. Here, we use ultrafast two dimensional infrared (2D IR) spectroscopy and intermolecular cross-peaks to isolate the IR absorption spectrum of methanol molecules in the solvation shell surrounding the solute N-methylacetamide. We demonstrate that the intermolecular coupling between the solvent and solute vibrations is indirectly mediated by a low-frequency hydrogen-bonding mode, suggesting an important mechanism for anharmonic coupling induced by hydrogen bonds. From the relative frequency shifts and cross-peak anisotropy, we find that methanol molecules surrounding N-methylacetamide form stronger and distinctly oriented hydrogen bonds than those in the bulk solvent. Here, we also compare these results with the solvent spectra of the solute N,N-dimethylacetamide to investigate how solute structural changes alter the solvation shell and the contribution of N–H hydrogen bond donation. Our results are supported by molecular dynamics simulations, which provide detailed insights into the hydrogen-bonding distributions. Through these results, we demonstrate 2D solvation shell spectroscopy to be a valuable method for investigating solvation structures and dynamics without interference from the bulk solvent.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Filamentation of IR and UV femtosecond pulses upon focusing in air

The filamentation of IR and UV laser pulses has been studied numerically and experimentally for different initial beam focusing geometries, and linear electron density profiles along the plasma channel of filaments have been obtained. The results demonstrate that changes in laser beam focusing have a stronger effect on filament and plasma channel parameters for UV radiation than for IR radiation. Focusing causes individual high fluence regions produced by refocusing to merge to form a continuous extended filament with a continuous plasma channel. (nonlinear optical phenomena)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

On the potential of mid-IR lasers for generating high harmonics with subnanometer wavelengths in gases

The influence of the magnetic field of a laser pulse and the depletion of bound levels of working-medium atoms on the generation of high harmonics of mid-IR laser radiation in gases is investigated using numerical quantum-mechanical calculations. The maximum attainable spectral widths of high harmonics are estimated for model atoms with different ionisation potentials taking into account the aforementioned limiting effects. It is shown (within a two-dimensional model) that high harmonics with wavelengths to several angstroms can be generated by irradiating helium atoms with high-power femtosecond pulses of a laser [5] with a centre wavelength of 3.9 {mu}m. The possibility of observing experimentally relativistic effects using modern desktop mid-IR laser sources is demonstrated. (extreme light fields and their applications)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Photofragmentation of colloidal solutions of gold nanoparticles under femtosecond laser pulses in IR and visible ranges

The specific features of photofragmentation of sols of gold nanoparticles under focused femtosecond laser pulses in IR (1030 nm) and visible (515 nm) ranges is experimentally investigated. A high photofragmentation efficiency of nanoparticles in the waist of a pulsed laser beam in the visible range (at moderate radiation scattering) is demonstrated; this efficiency is related to the excitation of plasmon resonance in nanoparticles on the blue shoulder of its spectrum, in contrast to the regime of very weak photofragmentation in an IR-laser field of comparable intensity. Possible mechanisms of femtosecond laser photofragmentation of gold nanoparticles are discussed. (extreme light fields and their applications)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Selective IR multiphoton dissociation of molecules in a pulsed gas-dynamically cooled molecular flow interacting with a solid surface as an alternative to low-energy methods of molecular laser isotope separation

We report the results of studies on the isotope-selective infrared multiphoton dissociation (IR MFD) of SF{sub 6} and CF{sub 3}I molecules in a pulsed, gas-dynamically cooled molecular flow interacting with a solid surface. The productivity of this method in the conditions of a specific experiment (by the example of SF{sub 6} molecules) is evaluated. A number of low-energy methods of molecular laser isotope separation based on the use of infrared lasers for selective excitation of molecules are analysed and their productivity is estimated. The methods are compared with those of selective dissociation of molecules in the flow interacting with a surface. The advantages of this method compared to the low-energy methods of molecular laser isotope separation and the IR MPD method in the unperturbed jets and flows are shown. It is concluded that this method could be a promising alternative to the low-energy methods of molecular laser isotope separation. (laser separation of isotopes)

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Brome isotope selective control of CF{sub 3}Br molecule clustering by IR laser radiation in gas-dynamic expansion of CF{sub 3}Br – Ar mixture

We report the results of research on the experimental control of CF{sub 3}Br molecule clustering under gas-dynamic expansion of the CF{sub 3}Br – Ar mixture at a nozzle exit by using IR laser radiation. A cw CO{sub 2} laser is used for exciting molecules and clusters in the beam and a time-of-flight mass-spectrometer with laser UV ionisation of particles for their detection. The parameters of the gas above the nozzle are determined (compositions and pressure) at which intensive molecule clustering occurs. It is found that in the case of the CF{sub 3}Br gas without carrier when the pressure P{sub 0} above the nozzle does not exceed 4 atm, molecular clusters actually are not generated in the beam. If the gas mixture of CF{sub 3}Br with argon is used at a pressure ratio 1 : N, where N ⩾ 3, and the total pressure above the nozzle is P{sub 0} ⩾ 2 atm, then there occurs molecule clustering. We study the dependences of the efficiency of suppressing the molecule clustering on parameters of the exciting pulse, gas parameters above the nozzle, and on a distance of the molecule irradiation zone from the nozzle exit section. It is shown that in the case of resonant vibrational excitation of gas-dynamically cooled CF{sub 3}Br molecules at the nozzle exit one can realise isotope-selective suppression of molecule clustering with respect to bromine isotopes. With the CF{sub 3}Br – Ar mixtures having the pressure ratio 1 : 3 and 1 : 15, the enrichment factors obtained with respect to bromine isotopes are k{sub enr} ≈ 1.05 ± 0.005 and k{sub enr} ≈ 1.06 ± 0.007, respectively, under jet irradiation by laser emission in the 9R(30) line (1084.635 cm{sup −1}). The results obtained let us assume that this method can be used to control clustering of molecules comprising heavy element isotopes, which have a small isotopic shift in IR absorption spectra. (paper)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Broadband tunable source of mid-IR laser radiation for photoacoustic spectroscopy

Control over volatile products of metabolic processes in human body in exhaled air is a promising method for noninvasive medical diagnostics. The mid-IR range (2–12 μm) is of great interest for diagnostic applications of the exhaled air spectral analysis. Laser optoacoustic spectroscopy is quite attractive for detecting a large set of gaseous substances; however, high-power sources of tunable radiation are required to increase the method sensitivity. We consider the possibility of using a parametric light generator based on a BaGa{sub 4}Se{sub 7} crystal as a broadband tunable mid-IR laser source for laser optoacoustic spectroscopy. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Making two-photon processes dominate one-photon processes using mid-IR phonon polaritons

Phonon polaritons are guided hybrid modes of photons and optical phonons that can propagate on the surface of a polar dielectric. In this work, we show that the precise combination of confinement and bandwidth offered by phonon polaritons allows for the ability to create highly efficient sources of polariton pairs in the mid-IR/terahertz frequency ranges. Specifically, these polar dielectrics can cause emitters to preferentially decay by the emission of pairs of phonon polaritons, instead of the previously dominant single-photon emission. We show that such two-photon emission processes can occur on nanosecond time scales and can be nearly 2 orders of magnitude faster than competing single-photon transitions, as opposed to being as much as 8–10 orders of magnitude slower in free space. These results are robust to the choice of polar dielectric, allowing potentially versatile implementation in a host of materials such as hexagonal boron nitride, silicon carbide, and others. Our results suggest a design strategy for quantum light sources in the mid-IR/terahertz: ones that prefer to emit a relatively broad spectrum of photon pairs, potentially allowing for new sources of both single and multiple photons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

The FUR to near-IR morphologies of luminous infrared galaxies in the goals sample

We compare the morphologies of a sample of 20 luminous infrared galaxies (LIRGs) from the Great Observatories All-sky LIRG Survey (GOALS) in the FUV, B, I, and H bands, using the Gini (G) and M{sub 20} parameters to quantitatively estimate the distribution and concentration of flux as a function of wavelength. Hubble Space Telescope (HST) images provide an average spatial resolution of ∼80 pc. While our LIRGs can be reliably classified as mergers across the entire range of wavelengths studied here, there is a clear shift toward more negative M{sub 20} (more bulge-dominated) and a less significant decrease in G values at longer wavelengths. We find no correlation between the derived FUV G-M{sub 20} parameters and the global measures of the IR to FUV flux ratio (IRX). Given the fine resolution in our HST data, this suggests either that the UV morphology and IRX are correlated on very small scales, or that the regions emitting the bulk of the IR emission emit almost no FUV light. We use our multi-wavelength data to simulate how merging LIRGs would appear from z∼0.5–3 in deep optical and near-infrared images such as the Hubble Ultra-Deep Field, and use these simulations to measure the G-M{sub 20} at these redshifts. Our simulations indicate a noticeable decrease in G, which flattens at z⩾2 by as much as 40%, resulting in mis-classifying our LIRGs as disk-like, even in the rest-frame FUV. The higher redshift values of M{sub 20} for the GOALS sources do not appear to change more than about 10% from the values at z∼0. The change in G-M{sub 20} is caused by the surface brightness dimming of extended tidal features and asymmetries, and also the decreased spatial resolution which reduced the number of individual clumps identified. This effect, seen as early as z∼0.5, could easily lead to an underestimate of the number of merging galaxies at high-redshift in the rest-frame FUV.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Deep VLA images of the HH 124 IRS radio cluster and its surroundings, and a new determination of the distance to NGC 2264

We present new deep (σ ∼ 6 μJy) radio images of the HH 124 IRS radio cluster at 4.8 and 7.5 GHz. We detect a total of 50 radio sources, most of them compact. Variability and spectral indices were analyzed in order to determine the nature of the sources and of their radio emission. A proper motion study was also performed for several of these radio sources using previously reported radio observations. Our analysis shows that 11 radio sources can be associated with Galactic objects, most of them probably young stars. Interestingly, 8 of these sources are in an area less than 1 arcmin{sup 2} in size. The importance of such compact clusters resides in that all of its members can be observed in a single pointing with most telescopes and are, therefore, ideal for multi-wavelength studies of variability. Another 4 of the detected sources are clearly extragalactic. Finally, we propose from statistical arguments that out of the remaining sources, about 10 are Galactic, but our study does not allow us to identify which of the sources fall in that specific category. The relatively large proper motions observed for the sources in HH 124 IRS suggest that this region is located at about 400 pc from the Sun. This is significantly smaller than the ∼800-900 pc distance usually assigned to the nearby open cluster NGC 2264 with which HH 124 is thought to be associated. However, a reanalysis of the Hipparcos parallaxes for members of NGC 2264, a convergent point approach, and a kinematic analysis all argue in favor of a distance of the order of 400 pc for NGC 2264 as well.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

A far-IR view of the starburst-driven superwind in NGC 2146

NGC 2146, a nearby luminous infrared galaxy, presents evidence for outflows along the disk minor axis in all gas phases (ionized, neutral atomic, and molecular). We present an analysis of the multi-phase, starburst-driven superwind in the central 5 kpc as traced in spatially resolved spectral line observations, using far-IR Herschel PACS spectroscopy, to probe the effects on the atomic and ionized gas, and optical integral field spectroscopy to examine the ionized gas through diagnostic line ratios. We observe an increased ∼250 km s{sup –1} velocity dispersion in the [O I] 63 μm, [O III] 88 μm, [N II] 122 μm, and [C II] 158 μm fine-structure lines that is spatially coincident with high excitation gas above and below the disk. We model this with a slow ∼200 km s{sup –1} shock and trace the superwind to the edge of our field of view 2.5 kpc above the disk. We present new SOFIA 37 μm observations to explore the warm dust distribution, and detect no clear dust entrainment in the outflow. The stellar kinematics appear decoupled from the regular disk rotation seen in all gas phases, consistent with a recent merger event disrupting the system. We consider the role of the superwind in the evolution of NGC 2146 and speculate on the evolutionary future of the system. Our observations of NGC 2146 in the far-IR allow an unobscured view of the wind, crucial for tracing the superwind to the launching region at the disk center, and provide a local analog for future ALMA observations of outflows in high-redshift systems.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

A UV to mid-IR study of AGN selection

We classify the spectral energy distributions (SEDs) of 431,038 sources in the 9 deg{sup 2} Boötes field of the NOAO Deep Wide-Field Survey (NDWFS). There are up to 17 bands of data available per source, including ultraviolet (GALEX), optical (NDWFS), near-IR (NEWFIRM), and mid-infrared (IRAC and MIPS) data, as well as spectroscopic redshifts for ∼20,000 objects, primarily from the AGN and Galaxy Evolution Survey. We fit galaxy, active galactic nucleus (AGN), stellar, and brown dwarf templates to the observed SEDs, which yield spectral classes for the Galactic sources and photometric redshifts and galaxy/AGN luminosities for the extragalactic sources. The photometric redshift precision of the galaxy and AGN samples are σ/(1 + z) = 0.040 and σ/(1 + z) = 0.169, respectively, with the worst 5% outliers excluded. On the basis of the χ{sub ν}{sup 2} of the SED fit for each SED model, we are able to distinguish between Galactic and extragalactic sources for sources brighter than I = 23.5 mag. We compare the SED fits for a galaxy-only model and a galaxy-AGN model. Using known X-ray and spectroscopic AGN samples, we confirm that SED fitting can be successfully used as a method to identify large populations of AGNs, including spatially resolved AGNs with significant contributions from the host galaxy and objects with the emission line ratios of 'composite' spectra. We also use our results to compare with the X-ray, mid-IR, optical color, and emission line ratio selection techniques. For an F-ratio threshold of F > 10, we find 16,266 AGN candidates brighter than I = 23.5 mag and a surface density of ∼1900 AGN deg{sup –2}.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Measuring galaxy clustering and the evolution of [C II] mean intensity with far-IR line intensity mapping during 0.5 < z < 1.5

Infrared fine-structure emission lines from trace metals are powerful diagnostics of the interstellar medium in galaxies. We explore the possibility of studying the redshifted far-IR fine-structure line emission using the three-dimensional (3D) power spectra obtained with an imaging spectrometer. The intensity mapping approach measures the spatio-spectral fluctuations due to line emission from all galaxies, including those below the individual detection threshold. The technique provides 3D measurements of galaxy clustering and moments of the galaxy luminosity function. Furthermore, the linear portion of the power spectrum can be used to measure the total line emission intensity including all sources through cosmic time with redshift information naturally encoded. Total line emission, when compared to the total star formation activity and/or other line intensities, reveals evolution of the interstellar conditions of galaxies in aggregate. As a case study, we consider measurement of [C II] autocorrelation in the 0.5 < z < 1.5 epoch, where interloper lines are minimized, using far-IR/submillimeter balloon-borne and future space-borne instruments with moderate and high sensitivity, respectively. In this context, we compare the intensity mapping approach to blind galaxy surveys based on individual detections. We find that intensity mapping is nearly always the best way to obtain the total line emission because blind, wide-field galaxy surveys lack sufficient depth and deep pencil beams do not observe enough galaxies in the requisite luminosity and redshift bins. Also, intensity mapping is often the most efficient way to measure the power spectrum shape, depending on the details of the luminosity function and the telescope aperture.

79 ASTRONOMY AND ASTROPHYSICS↗