Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “H”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 901 records · Page 50

High-precision Measurement of the 16 O($n, n'γ$) Cross Section using $γ$-ray Detection in Liquid Scintillators with H 2 O and BeO Targets

The 16 O($n, n'γ$) reaction was measured at the Los Alamos Neutron Science Center white neutron source using γ-ray detection in liquid scintillators present in the upper hemisphere of the Correlated Gamma-Neutron Array for sCattering (CoGNAC). Separate measurements of this reaction were performed using H 2 O and BeO targets in successive years. The unique high energies of γ rays emitted from the 16 O($n, n'γ$) reaction facilitated a clean selection of this reaction from threshold to 9.8 MeV incident neutron energy without the need for precise measurements of the γ-ray energy or the scattered neutrons. The precise time resolution of the liquid scintillator detectors was then exploited to obtain high-resolution incident neutron energy measurements, and good agreement was obtained between the H 2 O and BeO results reported here. The dominant literature data sets for this reaction have systematic differences between them, but the present results improve upon the neutron energy resolution of earlier measurements and show important discrepancies in recent data. Finally, tentative data are also shown up to 20 MeV incident neutron energy but are potentially subject to improved understanding of the relative γ-ray and α decay branches from 16 O excited states.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

A low-frequency buncher field-variation study on a 750 keV H – beam to increase Drift Tube Linac capture

We report low-frequency (such as 16.77 MHz) RF bunchers are widely used in RF accelerator systems for longitudinal compression of pulses into a single RF bucket, which increases instantaneous beam intensity for time-dependent studies. In this study, the dependency of capture into a 201.25 MHz Drift Tube Linac (DTL) was measured as a function of gap voltage for a 16.77 MHz buncher on chopped H - beam (approximately 25 ns at 750 keV, 10 mA peak current). The multiparticle code PARMILA was used to simulate the phase-space distribution of the 10 mA, 750 keV, H - beam at the entrance to DTL with a wide range of the Low-Frequency Buncher (LFB) field (10 kV to 35 kV). The measurement and simulation indicated that the DTL capture could be dilute (reduced) for a non-optimized buncher field to a pre-configured beamline geometry. The data shows that changing the bunch field while keeping the incoming beam current and energy constant does not significantly alter the beam’s emittance. However, downstream beam capture into the DTL is changed for a non-optimized phase-space bunching distance with the buncher field.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Identification of the molecular-weight growth reaction network in counterflow flames of the C 3 H 4 isomers allene and propyne

The reaction networks responsible for aromatics formation in counterflow flames of the C 3 H 4 isomers allene and propyne are identified through a combined experimental and modeling study. Mole fraction profiles of near-atmospheric pressure (933 mbar) diffusion flames fueled by the C 3 H 4 isomers are analyzed by means of a newly assembled, chemically detailed kinetic mechanism. The experiment consists of a counterflow burner system that is coupled to a high-resolution time-of-flight molecular-beam mass spectrometer with single-photon ionization via synchrotron-generated vacuum-ultraviolet photons. Flame-sampled, mass-specific photoionization efficiency curves are used to identify the presence of aliphatically substituted aromatic species in addition to the commonly considered pericondensed ring structures. The new mechanism describes the formation and growth of aromatics through repetitive sequences of radical–radical and radical–molecule reactions that include C 1 6 intermediates. Higher concentrations of aromatic species are observed in the allene flame and the new mechanism captures the observed experimental trends very accurately. The results indicate the importance of the aliphatically substituted aromatics and of ring-enlargement reactions for the growth reactions. According to the model simulations, radical+radical recombination and PAH-radical+molecule reactions play an important role in PAH growth.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Corrosion resistance of high nickel alloys in solar salt at 600 °C for up to 4000 h

This study focuses on the time dependent performance of the corrosion resistance of IN625, H230 and 740H alloys in the solar salt (60 wt% NaNO3, 40 wt% KNO3, at 600 °C) for up to 4000 h. Alloy IN625 showed the lowest mass change with parabolic oxidation kinetics that tends to stabilize with exposure time. Both 740H and H230 alloys deviated from the parabolic oxidation behavior beyond the 3000 h of exposure. Alloy 740H showed the highest mass loss due to the nonuniform surface oxidation and the high chromium dissolution rate. Internal oxidation was noticed with Alloy H230 due to the high tungsten concentrations.

36 MATERIALS SCIENCE↗

The 1 H T 1 dispersion curve of fentanyl citrate to identify NQR parameters

We report the 1 H T 1 dispersion curve between 0 and 5 MHz for the synthetic opioid fentanyl citrate (C 28 H 36 N 2 O 8 ). The structures in the curve can be used to estimate the 14 N nuclear quadrupole resonance (NQR) frequencies of the material. Density functional theory predictions of the NQR parameters of several fentanyl citrate compounds are also reported. The predictions for the aniline nitrogen are consistent with structures in the observed T 1 data. To help interpret the fentanyl citrate results the T 1 dispersion curve for the explosive ammonium nitrate is also presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Phase-sensitive γ-encoded recoupling of heteronuclear dipolar interactions and 1 H chemical shift anisotropy

γ-encoded recoupling sequences are known to produce strong amplitude modulations that lead to sharp doublets when Fourier transformed. These doublets depend very little on the recoupled tensor asymmetry and thus enable for the straightforward determination of dynamic order parameters. It can, however, be difficult to measure small anisotropies, or small order parameters, using such sequences; the resonances from the doublet may overlap with each other, or with the zero-frequency glitch. This limitation has prevented the widespread use of 1 H chemical shift anisotropy (CSA) for the measurement of dynamics, particularly for CH protons which typically have CSAs of only a few ppm when immobile. In this work, we introduce a simple modification to the traditional 1 H CSA and proton-detected local field pulse sequences that enables the acquisition of a hypercomplex dataset and the removal of the uncorrelated magnetization that results in the zero-frequency glitch. These new sequences then yield a frequency shift in the indirect dimension, rather than a splitting, which is easily identifiable even in cases of weak interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

H 2 Pc and pentacene on Cu(110)-(2×1)O: A combined STM and nc-AFM study

Scanning tunneling microscopy (STM) and non-contact atomic force microscopy (nc-AFM) with a CuO tip is used to investigate adsorption of metal-free phthalocyanine (H 2 Pc) and pentacene on the Cu(110)-(2×1)O striped-phase reconstructed surface. We show that the combination of STM and nc-AFM is necessary to reveal the detailed adsorption geometry, necessary for interpreting the observed STM contrast. Comparison of the nc-AFM images with simulations shows that some of the H 2 Pc molecules are deformed out-of-plane on this surface, while pentacene retains its molecular geometry regardless of adsorption site. Our research highlights how the stiffness of CuO tips makes it possible to probe the structure of organic semiconductor / metal interfaces.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Powder X-ray diffraction of fluorometholone, C 22 H 29 FO 4

Commercial fluorometholone, CAS #426-13-1, crystallizes in the monoclinic space group P 2 1 (#4) with a = 6.40648(2), b = 13.43260(5), c = 11.00060(8) Å, β = 92.8203(5)°, V = 945.517(5) Å 3 , and Z = 2. A reduced cell search in the Cambridge Structural Database yielded one previous structure determination, using single-crystal data at 292 K. In this work, the sample was ordered from the United States Pharmacopeial Convention (Lot # R032K0) and analyzed as-received. The room temperature (295 K) crystal structure was refined using synchrotron ( λ = 0.412826 Å) powder diffraction data and optimized using density functional theory (DFT) techniques. Hydrogen positions were included as a part of the structure and were re-calculated during the refinement. The diffraction data were collected on beamline 11-BM at the Advanced Photon Source, Argonne National Laboratory, and the powder X-ray diffraction pattern of the compound has been submitted to ICDD® for inclusion in the Powder Diffraction File™. The agreement of the Rietveld-refined and DFT-optimized structures is excellent; the root-mean-square Cartesian displacement is 0.060 Å. In addition to the O–H⋯O hydrogen bonds observed by Park et al. (Park, Y. J., Lee, M. Y., and Cho, S. I. ( 1992 ). “Fluorometholone,” J. Korean Chem. Soc. 36 , 812–817), C–H⋯O hydrogen bonds contribute to the crystal energy.

Gonzalez, Diana↗

Crystal structure of aminopentamide hydrogen sulfate, (C 19 H 25 N 2 O)(HSO 4 )

The crystal structure of aminopentamide hydrogen sulfate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Aminopentamide hydrogen sulfate crystallizes in space group P2 1 /c (#14) with a = 17.62255(14), b = 6.35534(4), c = 17.82499(10) Å, β = 96.4005(6)°, V = 1983.906(14) Å 3 , and Z = 4. The structure consists of layers parallel to the bc-plane with hydrogen sulfate anions at the core and aminopentamide cations on the outside. There is a strong charge-assisted O49–H53∙∙∙O52 hydrogen bond between the hydrogen sulfate anions. This hydrogen bond links the anions in a chain parallel to the b-axis. The cation forms a discrete N–H∙∙∙O hydrogen bond to the anion. The amide group also forms two weaker discrete hydrogen bonds to the anion. The three N–H∙∙∙O hydrogen bonds link the cations and anions into columns parallel to the b-axis. This commercial material from USP contained an unidentified impurity, the powder pattern of which could be indexed on a monoclinic unit cell. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

36 MATERIALS SCIENCE↗

Crystal structure of haloxon, C 14 H 14 C l3 O 6 P

The crystal structure of haloxon has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Haloxon crystallizes in space group P2 1 /n (#14) with a = 19.60382(6), b = 10.05473(3), c = 8.73591(2) Å, β = 92.6617(2)°, V = 1720.088(11) Å 3 , and Z = 4. The structure consists of discrete molecules. The mean planes of the fused ring systems are approximately 0–11 and 011. The rings form staggered stacks perpendicular to these planes. There are no traditional hydrogen bonds in the structure, but several C–H∙∙∙O and C–H∙∙∙Cl hydrogen bonds contribute to the crystal energy. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

36 MATERIALS SCIENCE↗

Crystal structure of halofuginone hydrobromide, C 16 H 18 BrClN 3 O 3 Br

The crystal structure of one form of halofuginone hydrobromide has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Halofuginone hydrobromide crystallizes in space group P2 1 (#4) with a = 8.87398(13), b = 14.25711(20), c = 15.0153(3) Å, β = 91.6867(15)°, V = 1898.87(4) Å 3 , and Z = 4. The crystal structure consists of alternating layers (parallel to the ab-plane) of planar and nonplanar portions of the cations. N–H∙∙∙Br and O–H∙∙∙Br hydrogen bonds link the protonated piperidine rings and bromide anions into a two-dimensional network parallel to the ab-plane. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

36 MATERIALS SCIENCE↗

Crystal structure of oxibendazole, C 12 H 15 N 3 O 3

The crystal structure of oxibendazole has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Oxibendazole crystallizes in space group C2/c (#15) with a = 23.18673(22), b = 5.35136(5), c = 19.88932(13) Å, β = 97.0876(9)°, V = 2449.018(17) Å 3 , and Z = 8. The structure consists of hydrogen-bonded layers of planar molecules parallel to the bc-plane. Strong N–H∙∙∙N hydrogen bonds link the molecules into dimers, with a graph set R2,2(8). N–H∙∙∙O hydrogen bonds further link these dimers into layers parallel to the bc-plane. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

36 MATERIALS SCIENCE↗

Crystal structure of elvitegravir Form II, C 23 H 23 ClFNO 5

The crystal structure of elvitegravir Form II has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Elvitegravir Form II crystallizes in space group P2 1 (#4) with a = 11.54842(7), b = 14.04367(5), c = 13.33333(8) Å, β = 90.0330(6)°, V = 2162.427(14) Å 3 , and Z = 4. The crystal structure consists of alternating layers of parallel molecules perpendicular to the b-axis. The mean planes of the oxoquinoline ring systems in molecules 1 and 2 are 1(22)-1 and -1(22)1. Between the stacks are layers of the halogenated phenyl rings. These exhibit herringbone stacking. In each molecule, the carboxylic acid group forms a strong intramolecular O–H∙∙∙O hydrogen bond to the nearby carbonyl group. The hydroxyl group of each molecule forms a strong hydrogen bond to the carbonyl group of the carboxylic acid of the other molecule. These O–H∙∙∙O hydrogen bonds link the molecules into dimers, with a graph set R2,2(18) > a > c. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

36 MATERIALS SCIENCE↗

Crystal structure of deracoxib, C 17 H 14 F 3 N 3 O 3 S

The crystal structure of deracoxib has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Deracoxib crystallizes in space group Pbca (#61) with a = 9.68338(11), b = 9.50690(5), c = 38.2934(4) Å, V = 3525.25(3) Å 3 , and Z = 8. The molecules stack in layers parallel to the ab-plane. N–H∙∙∙O hydrogen bonds link the molecules along the b-axis, in chains with the graph set C1,1(4), as well as more-complex patterns. N–H∙∙∙N hydrogen bonds link the layers. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

36 MATERIALS SCIENCE↗

Crystal structure of butenafine hydrochloride, C 23 H 28 NCl

The crystal structure of butenafine hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Butenafine hydrochloride crystallizes in space group P2 1 (#4) with a = 13.94807(5), b = 9.10722(2), c = 16.46676(6) Å, β = 93.9663(5)°, V = 2086.733(8) Å 3 , and Z = 4. Butenafine hydrochloride occurs as a racemic co-crystal of R and S enantiomers of the cation. The crystal structure is characterized by parallel stacks of aromatic rings along the b-axis. Each cation forms a strong discrete N–H∙∙∙Cl hydrogen bond. The chloride anions also act as acceptors in several C–H∙∙∙Cl hydrogen bonds from methylene, methyl, and aromatic groups. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

36 MATERIALS SCIENCE↗

Crystal structure of besifloxacin hydrochloride, C 19 H 22 ClFN 3 O 3 Cl

The crystal structure of besifloxacin hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Besifloxacin hydrochloride crystallizes in space group P1 (#1) with a = 5.36596(8), b = 10.3234(4), c = 17.9673(14) Å, α = 98.122(5), β = 92.9395(9), γ = 96.1135(3)°, V = 977.483(13) Å 3 , and Z = 2. The crystal structure is approximately centrosymmetric. Strong N–H∙∙∙Cl hydrogen bonds form a corrugated ladder-like chain along the a-axis. The carboxylic acid group in each independent cation acts as the donor in a strong intramolecular O–H∙∙∙O hydrogen bond to an adjacent carbonyl group. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

36 MATERIALS SCIENCE↗

Crystal structure of encorafenib, C 22 H 27 ClFN 7 O 4 S

The crystal structure of encorafenib, C 22 H 27 ClFN 7 O 4 S, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Encorafenib crystallizes in space group P2 1 (#4) with a = 16.17355(25), b = 9.52334(11), c = 17.12368(19) Å, β = 89.9928(22)°, V = 2637.50(4) Å 3 , and Z = 4. The crystal structure consists of alternating layers of stacked halogenated phenyl rings and the other parts of the molecules perpendicular to the a-axis. One molecule participates in two strong N–H∙∙∙N hydrogen bonds (one intra- and the other intermolecular), which are not present for the other molecule. The intermolecular hydrogen bonds link molecule 2 into a spiral chain along the b-axis. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

36 MATERIALS SCIENCE↗

Removal of Homogeneous Broadening from 1 H-Detected Multidimensional Solid-State NMR Spectra

1 H-detected magic-angle spinning (MAS) NMR experiments have revolutionized the NMR studies of biological and inorganic solids by providing unparalleled sensitivity and resolution. Despite these gains, homogeneous broadening, originating from the incomplete removal of homonuclear dipolar interactions under fast MAS, remains highly prevalent and limits the achievable resolution. In direct analogy to super-resolution microscopy methods, we show that resolution beyond that currently achievable by fast MAS alone can be obtained by experiment-driven deconvolution. Following the acquisition of a single 2D NMR spectrum to measure the frequency-dependent homogeneous lineshapes, any number of 1 H-detected spectra can be enhanced in resolution, yielding comparable spectra as obtained with twice the MAS frequency. In conclusion, the versatility of this approach is demonstrated in the enhancement of single- and double-quantum homonuclear correlation spectra, in addition to heteronuclear correlation spectra acquired on a surface organometallic complex and the protein GB1.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗