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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

New Type of 2D Perovskites with Alternating Cations in the Interlayer Space, (C(NH 2 ) 3 )(CH 3 NH 3 ) n Pb n I 3 n +1 : Structure, Properties, and Photovoltaic Performance

In this study, we present the new homologous series (C(NH 2 ) 3 )(CH 3 NH 3 ) n Pb n I3 n+1 (n = 1, 2, 3) of layered 2D perovskites. Structural characterization by single-crystal X-ray diffraction reveals that these compounds adopt an unprecedented structure type, which is stabilized by the alternating ordering of the guanidinium and methylammonium cations in the interlayer space (ACI). Compared to the more common Ruddlesden–Popper (RP) 2D perovskites, the ACI perovskites have a different stacking motif and adopt a higher crystal symmetry. The higher symmetry of the ACI perovskites is expressed in their physical properties, which show a characteristic decrease of the bandgap with respect to their RP perovskite counterparts with the same perovskite layer thickness (n). The compounds show a monotonic decrease in the optical gap as n increases: E g = 2.27 eV for n = 1 to E g = 1.99 eV for n = 2 and E g = 1.73 eV for n = 3, which show slightly narrower gaps compared to the corresponding RP perovskites. First-principles theoretical electronic structure calculations confirm the experimental optical gap trends suggesting that the ACI perovskites are direct bandgap semiconductors with wide valence and conduction bandwidths. To assess the potential of the ACI perovskites toward solar cell applications, we studied the (C(NH 2 ) 3 )(CH 3 NH 3 ) 3 Pb 3 I 10 (n = 3) compound. Compact thin films from the (C(NH 2 ) 3 )(CH 3 NH 3 ) 3 Pb 3 I 10 compound with excellent surface coverage can be obtained from the antisolvent dripping method. Planar photovoltaic devices from optimized ACI perovskite films yield a power-conversion-efficiency of 7.26% with a high open-circuit voltage of ~1 V and a striking fill factor of ~80%.

14 SOLAR ENERGY↗
DOE OSTI2015

ON THE FORMATION AND ISOMER SPECIFIC DETECTION OF PROPENAL (C{sub 2}H{sub 3}CHO) AND CYCLOPROPANONE (c-C{sub 3}H{sub 4}O) IN INTERSTELLAR MODEL ICES—A COMBINED FTIR AND REFLECTRON TIME-OF-FLIGHT MASS SPECTROSCOPIC STUDY

The formation routes of two structural isomers—propenal (C{sub 2}H{sub 3}CHO) and cyclopropanone (c-C{sub 3}H{sub 4}O)—were investigated experimentally by exposing ices of astrophysical interest to energetic electrons at 5.5 K thus mimicking the interaction of ionizing radiation with interstellar ices in cold molecular clouds. The radiation-induced processing of these ices was monitored online and in situ via Fourier Transform Infrared spectroscopy and via temperature programmed desorption exploiting highly sensitive reflectron time-of-flight mass spectrometry coupled with single photon ionization in the post irradiation phase. To selectively probe which isomer(s) is/are formed, the photoionization experiments were conducted with 10.49 and 9.60 eV photons. Our studies provided compelling evidence on the formation of both isomers—propenal (C{sub 2}H{sub 3}CHO) and cyclopropanone (c-C{sub 3}H{sub 4}O)—in ethylene (C{sub 2}H{sub 4})—carbon monoxide (CO) ices forming propenal and cyclopropanone at a ratio of (4.5 ± 0.9):1. Based on the extracted reaction pathways, the cyclopropanone molecule can be classified as a tracer of a low temperature non-equilibrium chemistry within interstellar ices involving most likely excited triplet states, whereas propenal can be formed at ultralow temperatures, but also during the annealing phase via non-equilibrium as well as thermal chemistry (radical recombination). Since propenal has been detected in the interstellar medium and our laboratory experiments demonstrate that both isomers originated from identical precursor molecules our study predicts that the hitherto elusive second isomer—cyclopropanone—should also be observable toward those astronomical sources such as Sgr B2(N) in which propenal has been detected.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A density functional theory based comparative study of hybrid photoemissions from Cl@C 60 , Br@C 60 and I@C 60

Photoionization from atom-C 60 hybrid levels in halogen endofullerene molecules, Cl@C 60 , Br@C 60 and I@C 60 , are calculated using a linear response density functional method. Both the ordinary electron-configuration where the open shell halogen is at the center of C 60 and the stable configuration after the atom receives an electron from C 60 to form a closed shell anion are considered. Similar ground state hybridization is found for all three systems while, in general, a slight weakening of the effect is noticed after the electron transfer. At lower photon energies, cross sections of the outer hybrid levels attain identical shapes from enhancements driven by the C 60 plasmon resonances, while the higher energy emissions remain distinguishable from the differences in atomic responses. These results further show near insensitivity to the choice of a configuration. The inner hybrid cross sections in general exhibit similar overall structures, although differ in details between molecules. Furthermore, for these states the results significantly differ before and after the electron transfer – a feature that can be useful to experimentally determine the real configuration of the molecules via photoelectron spectroscopy.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Theoretical Characterization of C{sub 6}N, C{sub 6}N{sup −}, and C{sub 6}N{sup +}

This work emphasizes the stability of C{sub 6}N linear carbon chains and carbon clusters containing three-body rings. C{sub 6}N possesses at least 44 neutral isomers and 38 and 35 isomers with a negative or a positive charge. The lowest-energy structures, which can be candidates for laboratory and astrophysical detection, were studied with RCCSD(T)-F12 and MRCI/CASSCF, specifying properties for various electronic states. Neutral C{sub 6}N displays two prominent equilibrium structures, a nitrogen-terminated linear form (X{sup 2}Π) and a C{sub 2v} form (X{sup 2}B{sub 2}) containing a three-carbon ring. They are separated by 0.21 eV. For the linear one, Renner–Teller and spin–orbit effects are expected. Its equilibrium spin–orbit constant ∣ A{sub so,e} ∣was predicted to be 29.09 cm{sup −1}, the dipole moment was computed to be 0.2059 D, and B{sub e} was computed to be 868.20 MHz, very close to the experimental value (B{sub 0}(exp)-B{sub e}(calc) ∼ 4.9 MHz). The anion presents two stable forms, a linear triplet (X{sup 3}Σ{sup −}) and a C{sub 2v}(X{sup 1}A{sub 1}) isomer, whereas for the cation most stable structures are both linear. For the linear anion and the two linear cations B{sub 0} was estimated to be 870.05 MHz, 875.72 MHz, and 917.36 MHz and μ was estimated to be 4.4200 D, 4.2013D, and 0.7828D. For the neutral C{sub 2V} form, Ae = 45048.74 MHz, Be = 1062.78 MHz, Ce = 1038.30 MHz, and μ = 0.8840 D, whereas for the negative C{sub 2V} form, Ae = 40087.48 MHz, Be = 1067.35 MHz, Ce = 1039.67 MHz, and μ = 6.2854 D. Below the electron affinity of the most stable isomer (EA = −3.42 eV), the linear anion displays three probably existing electronic states. Detectability is discussed in terms of the symmetry and spin multiplicity of the ground electronic states.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Measurement of the mass-changing, charge-changing, and production cross sections of C 11 , B 11 , and B 10 nuclei in C 12 + p interactions at 13.5 GeV / c per nucleon

A good knowledge of nuclear fragmentation cross sections is important to interpret the fluxes of secondary cosmic rays from the Galaxy. Here we report new measurements of nuclear fragmentation with the NA61/SHINE experiment at the CERN SPS. The specific focus is on cross sections important for the production of boron in the Galaxy from the interactions of C 12 nuclei with hydrogen in the interstellar medium, including the contribution from the decay of the short-lived C 11 fragments. The data were taken with the secondary C 12 beam at beam momentum of 13.5 GeV / c per nucleon and two fixed targets, polyethylene ( CH 2 ) and graphite (C), from which we derive the cross sections of carbon on hydrogen. We present the measurement of the fragmentation cross sections of C 11 , B 11 , and B 10 as well as the mass- and charge-changing cross sections.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Speciation in the Fe(III)-Cl(I)-H 2 O System at 298.15 K, 313.15 K, and 333.15 K (25 °C, 40 °C, and 60 °C)

This article presents the results on speciation of ferric iron generated by the dissolution of chemical reagent hydromolysite (ferric chloride hexahydrate, FeCl 3 :6H 2 O) in water at 298.15 K, 313.15 K, and 333.15 K (25 °C, 40 °C, and 60 °C). Experiments were performed with a thermoregulated system up to the equilibrium point, as manifested by solution pH. Solution samples were analyzed in terms of concentration, pH, and electrical conductivity. Measurements of density and refractive index were obtained at different temperatures and iron concentrations. A decrease of pH was observed with the increase in the amount of dissolved iron, indicating that ferric chloride is a strong electrolyte that reacts readily with water. Experimental results were modeled using the hydrogeochemical code PHREEQC in order to obtain solution speciation. Cations and neutral and anion complexes were simultaneously present in the system at the studied conditions according to model simulations, where dominant species included Cl - , FeCl 2+ , FeCl 2 + , FeOHCl 2 0 , and H + . A decrease in the concentration of Cl - and Fe 3+ ions took place with increasing temperature due to the association of Fe-Cl species. Standard equilibrium constants for the formation of FeOHCl 2 0 obtained in this study were log K f 0 = -0.8 ± 0.01 at 298.15 K (25 °C), -0.94 ± 0.02 at 313.15 K (40 °C), and -1.03 ± 0.01 at 333.15 K (60 °C).

36 MATERIALS SCIENCE↗
DOE OSTI2024

Measurement of Ω c 0 baryon production and branching-fraction ratio BR ( Ω c 0 → Ω - e + ν e ) / BR ( Ω c 0 → Ω - π + ) in p p collisions at s = 13 TeV

The inclusive production of the charm-strange baryon $Ω^0_c$ is measured for the first time via its semileptonic decay into $Ω$ - e + ν e at midrapidity (|y| < 0.8) in proton-proton (pp) collisions at the center-of mass energy $\sqrt{s}$ = 13 TeV with the ALICE detector at the LHC. The transverse momentum (p T ) differential cross section multiplied by the branching ratio is presented in the interval 2 < p T < 12 GeV=c. The branching-fraction ratio BR($Ω^0_c$ → $Ω$ - e + ν e )/BR($Ω^0_c$→ Ω - π + ) is measured to be 1.12 ± 0.22 (stat) ± 0.27 (syst). Comparisons with other experimental measurements, as well as with theoretical calculations, are presented

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Engineering Fe–Fe3C@Fe–N–C Active Sites and Hybrid Structures from Dual Metal–Organic Frameworks for Oxygen Reduction Reaction in H2–O2 Fuel Cell and Li–O2 Battery

Dual metal-organic frameworks (MOFs, i.e., MIL-100(Fe) and ZIF-8) are thermally converted into Fe-Fe3C-embedded Fe-N-codoped carbon as platinum group metal (PGM)-free oxygen reduction reaction (ORR) electrocatalysts. Pyrolysis enables imidazolate in ZIF-8 rearranged into highly N-doped carbon, while Fe from MIL-100(Fe) into N-ligated atomic sites concurrently with a few Fe-Fe3C nanoparticles. Upon precise control of MOF compositions, the optimal catalyst is highly active for the ORR in half-cells (0.88 V in base and 0.79 V versus RHE in acid in half-wave potential), a proton exchange membrane fuel cell (0.76 W cm(-2) in peak power density) and an aprotic Li-O-2 battery (8749 mAh g(-1) in discharge capacity), representing a state-of-the-art PGM-free ORR catalyst. In the material, amorphous carbon with partial graphitization ensures high active site exposure and fast charge transfer simultaneously. Macropores facilitate mass transport to the catalyst surface, followed by oxygen penetration in micropores to reach the infiltrated active sites. Further modeling simulations shed light on the true Fe-Fe3C contribution to the catalyst performance, suggesting Fe3C enhances oxygen affinity, while metallic Fe promotes *OH desorption as the rate-determining step at the nearby Fe-N-C sites. These findings demonstrate MOFs as model system for rational design of electrocatalyst for energy-based functional applications.

battery↗
DOE OSTI2015

Measurement of the ratio of the production cross sections times branching fractions of $B_{c}^{\pm} \to J/\psi \pi^{\pm}$ and $B^{\pm} \to J/\psi K^{\pm}$ and $\mathcal{B}(B_{c}^{\pm} \to J/\psi \pi^{\pm}\pi^{\pm}\pi^{\mp})/\mathcal{B}(B_{c}^{\pm} \to J/\psi \pi^{\pm})$ in pp collisions at $\sqrt{s} =$ 7 TeV

The ratio of the production cross sections times branching fractions (σ(B ± c )B(B ± c →J/ψπ ± ))/(σ(B ± )B(B ± →J/ψK ± )) is studied in proton-proton collisions at a center of-mass energy of 7 TeV with the CMS detector at the LHC. The kinematic region investigated requires B c ± and B ± mesons with transverse momentum p T > 15 GeV and rapidity |y|< 1.6. The data sample corresponds to an integrated luminosity of 5.1 fb -1 . The ratio is determined to be [0.48±0.05(stat)± 0.03(syst)±0.05 (τBc)]%. The B c ± → J/ψπ ± π ± π ∓ decay is also observed in the same data sample. Using a model-independent method developed to measure the efficiency given the presence of resonant behaviour in the three-pion system, the ratio of the branching fractions B(B ± c →J/ψπ ± π ± π ∓ )/B(B ± c →J/ψπ ± ) is measured to be 2.55±0.80(stat)±0.33(syst) +0.04 -0.01 (τ Bc ), consistent with the previous LHCb result.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1976

Measurement and significance of the equilibrium reaction C-13/+/ + /C-12/O yields C-12/+/ + /C-13/O for alteration of the C-13/C-12 ratio in interstellar molecules

Laboratory measurements using the ion-cyclotron resonance technique yield a rate constant of 2 by 10 to the -10th power cu cm/sec at 300 K for the isotope exchange C-13(+) + (C-12)O yields C-12(+) + (C-13)O. According to the usual ideas about ion-molecule reactions, this rate constant should also be appropriate at temperatures not exceeding about 100 K. Then the observed C-13/C-12 ratio obtained from radio observation of interstellar molecules may be either larger or smaller than the actual value in the interstellar medium by factors of 2 or so. If the ratio is altered from the actual interstellar value, it will not be the same in all molecules, and CO will tend to have the highest value. The chief astronomical uncertainty for the occurrence of this isotope fractionation is the abundance of 'unobservable' molecules which can react rapidly with C(+): e.g., O2, H2O, CO2, and CH4. If their abundance is greater than about one-tenth that of CO, the isotope fractionation will be inhibited.

Watson, W. D.↗
NASA NTRS1978

H-H, C-H, and C-C NMR spin-spin coupling constants calculated by the FP-INDO method for aromatic hydrocarbons

The FP-INDO (finite perturbation-intermediate neglect of differential overlap) method is used to calculate the H-H, C-H, and C-C coupling constants in hertz for molecules of six different benzenoid hydrocarbons: benzene, naphthalene, biphenyl, anthracene, phenanthrene, and pyrene. The calculations are based on both the actual and the average molecular geometries. It is found that only the actual molecular geometries can always yield the correct relative order of values for the H-H coupling constants. For the calculated C-C coupling constants, as for the calculated C-H coupling constants, the signs are positive (negative) for an odd (even) number of bonds connecting the two nuclei. Agreements between the calculated and experimental values of the coupling constants for all six molecules are comparable to those reported previously for other molecules.

Long, S. A. T.↗
NASA NTRS1992

Intensity and linewidth measurements in the 13.7-micron fundamental bands of (C-12)2H2 and (C-12)(C-13)H2 at planetary atmospheric temperatures

The absolute intensities and collision-broadened half-widths of several lines in the P-,Q-, and R-branches of the nu5-fundamental band of (C-12)2H2 have been measured at various temperatures between 147 and 295 K employing the Doppler-limited spectral resolution (about 10 exp -4/cm) of a tunable diode laser spectrometer. The absolute intensities of R(5), R(7), R(9), and R(20) in the same fundamental belonging to (C-12)(C-13)H2 have also been measured at 294 K. The temperature dependence of the collision-broadened half-width has been determined for some of the lines broadened by planetary atmospheric gases, namely, He, Ar, H2, and N2. Four self-broadened linewidths of (C-12)2H2, as well as three H2-broadened linewidths and a self-broadened half-width of (C-12)(C-13)H2, have also been retrieved from the measurements.

Varanasi, Prasad↗
NASA NTRS1993

(C-12)/(C-13) isotope ratio in the local interstellar medium from observations of (C-13)(O-18) in molecular clouds

The paper examines the (C-12)/(C-13) isotope ratio in the solar neighborhood on the basis of observations of the (C-12)(O-18) and (C-13)(O-18) J = 1-0 transitions in four interstellar clouds located within 500 pc. The (C-12)/(C-13) ratio in these sources ranges from 57 to 74, and its weighted average is 62 +/- 4, with thermal noise and line formation uncertainties contributing about equally to the probable error. These values indicate moderate chemical evolution in the local star neighborhood since the formation of the solar system, in good agreement with model prediction of the current carbon ratio in the local interstellar medium.

Langer, William D.↗
DOE OSTI2021

Photochemical C( sp )–C( sp 2 ) Bond Activation in Phosphaalkynes: A New Route to Reactive Terminal Cyaphido Complexes L n M–C≡P

The photochemical activation of the C(sp)–C(sp 2 ) bond in Pt(0)-η 2 -aryl-phosphaalkyne complexes leads selectively to coordination compounds of the type L n Pt(aryl)(C≡P). The oxidative addition reaction is a novel, clean, and atom-economic route for the synthesis of reactive terminal Pt(II)-cyaphido complexes, which can undergo [3 + 2] cycloaddition reactions with organic azides, yielding the corresponding Pt(II)-triazaphospholato complexes. The C–C bond cleavage reaction is thermodynamically uphill. Upon heating, the reverse and quantitative reductive elimination toward the Pt(0)-phosphaalkyne-π-complex is observed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Measurement of higher-order multipole amplitudes in ψ ( 3686 ) → γ χ c 1 , 2 with χ c 1 , 2 → γ J / ψ and search for the transition η c ( 2 S ) → γ J / ψ

Using 106 ×10 6 ψ (3686) events collected with the BESIII detector, we measure multipole amplitudes for the decay ψ (3686) → γχ c1,2 → γγ J/ψ beyond the dominant electric-dipole amplitudes. The normalized magnetic-quadrupole (M2) amplitude for ψ (3686) → γχ c1,2 → γγ J/ψ and the normalized electric-octupole amplitudes for ψ ( 3686 ) → γχ c2 , χ c2 → γJ/ψ are determined. The M2 amplitudes for ψ (3686) → γ χ c1 and χ c1,2 → γ J / ψ are found to differ significantly from zero and are consistent with theoretical predictions. We also obtain the ratios of M2 contributions of ψ ( 3686 ) and J /ψ decays to χ c1,2 , b$1\atop{2}$/ b$2\atop{2}$ = 1.35 ± 0.72 and a$1\atop{2}$/a$2\atop{2}$ = 0.617 ± 0.083 , which agree well with theoretical expectations. By considering the multipole contributions of χ c 1 , 2 , we measure the product branching fractions for the cascade decays ψ ( 3686 ) → γχ c0,1,2 → γγJ/ψ and search for the process η c (2S) → γJ/ψ through ψ ( 3686 ) → γη c (2S). The product branching fraction for ψ (3686) → γχ c0 → γγJ/ψ is 3σ larger than published measurements, while those of ψ (3686) → γχ c1,2 → γγJ/ψ are consistent. In conclusion, no significant signal for the decay ψ ( 3686 ) → γη c (2S) → γγJ/ψ is observed, and the upper limit of the product branching fraction at the 90% confidence level is determined.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Cross dehydrogenative coupling of N -aryltetrahydroisoquinolines (sp 3 C–H) with indoles (sp 2 C–H) using a heterogeneous mesoporous manganese oxide catalyst [Mesoporous manganese oxide catalyzed cross dehydrogenative coupling of N -aryltetrahydroisoquinolines (sp 3 C–H) with indoles (sp 2 C–H)]

Here, we disclose a novel, heterogeneous catalytic approach for selective coupling of C1 of N -aryltetrahydroisoquinolines with C3 of indoles in the presence of mesoporous manganese oxides. Our work involves a detailed mechanistic investigation of the reaction on the catalyst surface, backed by DFT computational studies, to understand the superior catalytic activity of manganese oxides.

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

Measurements of the branching fractions of Λ c + → pπ – π + , Λ c + → pK – K + , and Λ c + → pπ – K +

The ratios of the branching fractions of the decays Λ c + → pπ – π + , Λ c + → pK – K + , and Λ c + → pπ – K + with respect to the Cabibbo-favoured Λ c + → pK – π + decay are measured using proton-proton collision data collected with the LHCb experiment at a 7 TeV centre-of-mass energy and corresponding to an integrated luminosity of 1.0 fb –1 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Reactivity of the Indenyl Radical (C 9 H 7 ) with Acetylene (C 2 H 2 ) and Vinylacetylene (C 4 H 4 )

The reactions of the indenyl radicals with acetylene (C 2 H 2 ) and vinylacetylene (C 4 H 4 ) is studied in a hot chemical reactor coupled to synchrotron based vacuum ultraviolet ionization mass spectrometry. These experimental results are combined with theory to reveal that the resonantly stabilized and thermodynamically most stable 1-indenyl radical (C 9 H 7 $^\bullet$) is always formed in the pyrolysis of 1-, 2-, 6-, and 7-bromoindenes at 1500 K. The 1-indenyl radical reacts with acetylene yielding 1-ethynylindene plus atomic hydrogen, rather than adding a second acetylene molecule and leading to ring closure and formation of fluorene as observed in other reaction mechanisms such as the hydrogen abstraction acetylene addition or hydrogen abstraction vinylacetylene addition pathways. While this reaction mechanism is analogous to the bimolecular reaction between the phenyl radical (C 6 H 5 $^\bullet$) and acetylene forming phenylacetylene (C 6 H 5 CCH), the 1-indenyl+acetylene→1-ethynylindene+hydrogen reaction is highly endoergic (114 kJ mol -1 ) and slow, contrary to the exoergic (-38 kJ mol -1 ) and faster phenyl+acetylene→phenylacetylene+hydrogen reaction. In a similar manner, no ring closure leading to fluorene formation was observed in the reaction of 1-indenyl radical with vinylacetylene. Finally, these experimental results are explained through rate constant calculations based on theoretically derived potential energy surfaces.

74 ATOMIC AND MOLECULAR PHYSICS↗