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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ho(FeSi)2 by Materials Project

HoFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ho–Si bond lengths are 3.07 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.26 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(CuSi)2 by Materials Project

HoCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ho–Si bond lengths are 3.03 Å. Cu+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CuSi4 tetrahedra. All Cu–Si bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four equivalent Cu+2.50+, and one Si4- atom. The Si–Si bond length is 2.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(CoSi)2 by Materials Project

HoCo2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ho–Si bond lengths are 3.01 Å. Co+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four equivalent Co+2.50+, and one Si4- atom. The Si–Si bond length is 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Kinetics of low temperature plasma assisted NH 3 /H 2 oxidation in a nanosecond-pulsed discharge

Ammonia (NH 3 ) has been widely recognized as one of the carbon-neutral fuels. However, ammonia combustion suffers low reactivity and high N 2 O/NO x emissions. Here, to overcome these issues, this work reports plasma assisted NH 3 /H 2 oxidation and unveils the kinetics of fuel oxidation and N 2 O/NO x formation by combining time-resolved laser diagnostics with plasma modeling. Firstly, we found that the NH 3 consumption is promoted with a H 2 blending ratio of 0.3, due to enhancements of H and OH formation by plasma assisted H 2 dissociation. Secondly, at a high reduced electric field, when the H 2 blending ratio increases, the NH 3 oxidation is promoted due to both the HO 2 formation and strong NO kinetic enhancement via NO-HO 2 and NO 2 -H pathways. In the meantime, it is shown that the NO mole fraction also increases with H 2 blending ratio, because the NO formation is enhanced via N( 2 D)-O 2 pathways, and the DeNO x chemistry is weakened with less NH 2 production. By contrast, at a lower reduced electric field, when the H 2 blending ratio increases, the decreased N( 2 D) formation does not produce enough NO to replenish the NO formation drop caused by lower NH 3 concentration. Thirdly, the reduced electric field non-monotonically affects fuel consumption and N 2 O/NO x formation by manipulating electron energy deposition pathways. The NH 3 consumption is maximized with an optimal reduced electric field where N 2 * excitation and O 2 dissociation are most efficient. When the reduced electric field deviates from its optimum, the NH 3 consumption decreases due to the discharge energy deposition to either vibrational excitation or dissociation of N 2 . The N 2 O/NO x emissions governed by the NH 3 oxidation follow the above NH 3 consumption trend.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Revealing the atomic and electronic mechanism of human manganese superoxide dismutase product inhibition

Human manganese superoxide dismutase (MnSOD) is a crucial oxidoreductase that maintains the vitality of mitochondria by converting superoxide (O 2 •– ) to molecular oxygen (O 2 ) and hydrogen peroxide (H 2 O 2 ) with proton-coupled electron transfers (PCETs). Human MnSOD has evolved to be highly product inhibited to limit the formation of H 2 O 2 , a freely diffusible oxidant and signaling molecule. The product-inhibited complex is thought to be composed of a peroxide (O 2 2– ) or hydroperoxide (HO 2 – ) species bound to Mn ion and formed from an unknown PCET mechanism. PCET mechanisms of proteins are typically not known due to difficulties in detecting the protonation states of specific residues that coincide with the electronic state of the redox center. To shed light on the mechanism, we combine neutron diffraction and X-ray absorption spectroscopy of the product-bound, trivalent, and divalent states of the enzyme to reveal the positions of all the atoms, including hydrogen, and the electronic configuration of the metal ion. The data identifies the product-inhibited complex, and a PCET mechanism of inhibition is constructed.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Lithium calix[4]arenes: structural studies and use in the ring opening polymerization of cyclic esters

We have structurally characterized a number of lithiated calix[4]arenes, where the bridge in the calix[4]arene is thia (–S–, L S H 4 ), sulfinyl (–SO–, L SO H 4 ), sulfonyl (–SO 2 –, L SO2 H 4 ), dimethyleneoxa (–CH 2 OCH 2 –, L COC H 4 ) or methylene (–CH 2 –, LH 4 ). In the case of L 4S H 4 , interaction with LiO t Bu led to the isolation of the complex [Li 8 (L 4S ) 2 (THF) 4 ]·5THF ( 1 ·5THF), whilst similar interaction of L 4SO H 4 led to the isolation of [Li 6 (L 4SO H) 2 (THF) 2 ]·5(THF) ( 2 ·5THF). Interestingly, the mixed sulfinyl/sulfonyl complexes [Li 8 (calix[4]arene(SO)(SO 2 )(SO 1.68 ) 2 ) 2 (THF) 6 ]·8(THF) ( 3 ·8THF) and [Li 5 Na(L SO/3SO2 H) 2 (THF) 5 ]·7.5(THF) ( 4 ·7.5(THF) have also been characterized. Interaction of LiO t Bu with L SO2 H 4 and L COC H 4 afforded [Li 5 L 4SO2 (OH)(THF) 4 ]·2THF ( 5 ·2THF) and [Li 6 (L COC ) 2 (HO t Bu) 2 ]·0.78THF·1.22hexane ( 6 ·0.78THF·1.22hexane), respectively. In the case of LH 4 , reaction with LiO t Bu in THF afforded a monoclinic polymorph [LH 2 Li 2 (thf)(OH 2 ) 2 ]·3THF ( 7 ·3THF) of a known triclinic form of the complex, whilst reaction of the de-butylated analogue of LH 4 , namely de-BuLH 4 , afforded a polymeric chain structure {[Li 5 (de-BuL)(OH)(NCMe) 3 ]·2MeCN} n ( 8 ·2MeCN). For comparative catalytic studies, the complex [Li 6 (L Pr ) 2 (H 2 O) 2 ]·hexane ( 9 hexane), where L Pr2 H 2 = 1,3-di- n -propyloxycalix[4]areneH 2 , was also prepared. The molecular crystal structures of 1–9 are reported, and their ability to act as catalysts for the ring opening (co-)/polymerization (ROP) of the cyclic esters ε-caprolactone, δ-valerolactone, and rac -lactide has been investigated. In most of the cases, complex 6 outperformed the other systems, allowing for higher conversions and/or greated polymer M n .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Comparison of 2 micron Ho and 10 micron CO2 lidar for atmospheric backscatter and Doppler windshear detection

The development of eye-safe, solid-state Lidar systems is discussed, with an emphasis on Coherent Doppler Lidar for Atmospheric Wind Measurements. The following subject areas are covered: tunable Ho DIAL (Differential Absorption Lidar)/lidar atmospheric measurements; atmospheric turbulence measurements and detector arrays; diurnal measurements of C(sub n)(sup 2) for KSC lidar measurements; and development of single-frequency Ho laser/lidar.

Killinger, Dennis↗
DOE OSTI2021

A kinetic evaluation on NO 2 formation in the post-flame region of pressurized oxy-combustion process

Pressurized oxy-combustion is a promising technology that can significantly re-duce the energy penalty associated with first generation oxy-combustion for CO 2 capture in coal-fired power plants. However, higher pressure enhances the production of strong acid gases, including NO 2 and SO 3 , aggravating the corrosion threat during flue gas re-circulation. In the flame region, high temperature NO x exists mainly as NO, while conversion from NO to NO 2 happened in post-flame region. In this study, the conversion of NO → NO 2 has been kinetically evaluated under representative post-flame conditions of pressurized oxy-combustion after validating the mechanism (80 species and 464 reactions), which includes nitrogen and sulfur chemistry based on GRI-MECH 3.0. The effects of residence time, temperature, pressure, major species (O 2 /H 2 O), and minor or trace species (CO/SO x ) on NO 2 formation are studied. The calculation results show that when pressure is increased from 1 to 15 bar, NO 2 is increased from 1 to 60 ppm, and the acid dew point increases by over 80°C. Higher pressure and temperature greatly reduce the time required to reach equilibrium. With increasing pressure and decreasing temperature, O plays a much more important role than HO 2 in the oxidation of NO. A higher water vapor content accelerates NO 2 formation in all cases by providing more O and HO 2 radicals. The addition of CO or SO 2 also promotes the formation of NO 2 . The NO 2 formation in a pressurized oxy-combustion furnace can be over 10 times that of an atmospheric air-combustion furnace.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

Formation of U(VI) peroxide nanoclusters from cascade reactions with a persulfate radical initiator

Radiolysis of water in high radiation fields generates a variety of reactive oxygen species that influence the chemical behavior and complexation of hexavalent uranium. This study investigates the behavior of interaction of a uranyl cation (UO 2 2+ (VI)) with a series of free radicals that are formed in situ via activation of the free radical initiator persulphate (S 2 O 8 2− ), which releases both SO 4 ˙ − and ˙OH species in the solution. Electron Paramagnetic Resonance (EPR) and Raman spectroscopy were used to evaluate the presence of the hydroperoxyl radical (HO 2 ˙) and superoxide radicals (O 2 ˙ − ) that are formed within the solution through radical cascade reactions. In addition, a uranyl peroxide cluster solid (NaU 24 ) was crystallized and characterized using single crystal X-ray diffraction (SCXRD), vibrational spectroscopy, and EPR spectroscopy. The presence of the hydroperoxyl radical (HO 2 ˙) and superoxide radicals (O 2 ˙ − ) was also observed in the solid-state compound, but spectroscopic evidence suggests that it was associated with the Na + network and not the cluster itself. Density functional theory (DFT) calculations were also utilized to further confirm the radical species produced and determine the potential stabilization of radicals detected within the cluster and lattice.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Experimental and modeling studies of the plasma chemistry in a humid Ar radiofrequency atmospheric pressure plasma jet

Abstract While humid atmospheric pressure plasmas are extensively modeled, reaction set validation for these conditions remains limited. We present a detailed comparison of a modelling and experimental study with a goal to elucidate the plasma chemistry in a humid Ar radiofrequency-driven atmospheric pressure plasma jet. A large group of species including radicals (H, OH, O, HO 2 ) and long-lived species (H 2 , O 2 and H 2 O 2 ) in the jet effluent was experimentally quantified by molecular beam mass spectroscopy (MBMS). MBMS measurements of H 2 O 2 , OH and H were validated by direct comparison with a liquid phase colorimetric measurement, laser-induced fluorescence (LIF) and two-photon absorption LIF respectively. While an excellent agreement was found for OH and H 2 O 2 by both techniques, a significant difference was found for H and shown to be due to boundary layer effects at the MBMS sampling substrate. The measured O, OH, HO 2 and H 2 are in good agreement with the plug model while H and O 2 were underestimated and H 2 O 2 was overestimated by the model. The accuracy of both the used reaction set and the diagnostics, as well as the observed discrepancies between the modeling and experimental results, are critically assessed. The results presented in this work enable us to identify further data needs for describing H 2 O vapor chemistry in low-temperature plasmas.

Physics↗
NASA NTRS1973

The hydroperoxyl radical in atmospheric chemical dynamics - Reaction with carbon monoxide.

Discussion of laboratory measurements which indicate that the reaction of the thermalized HO(2) radical with CO is exceedingly slow and that this reaction should not, therefore, be of any significance in atmospheric chemistry. The large discrepancy between the new results and data obtained earlier by Westenberg and de Haas (1972) is explained in terms of the reacting hydroperoxyl radical being in a non-Boltzmann distribution in the former study. It appears that the most important reactions of thermalized HO(2) in the atmosphere are those involving the trace gases of NO and sulfur dioxide.

Davis, D. D.↗
DOE OSTI2021

New insights into fuel blending effects: Intermolecular chemical kinetic interactions affecting autoignition times and intermediate-temperature heat release

Fuel blending effects on chemically-dominated fuel properties, such as gasoline anti-knock quality, are influenced by fundamental chemical kinetic interactions between the blending agent and the base fuel. Historically, quantification of such interactions has focused on changes to the radical pool, including $\dot{O}$H and HO 2 , while intermolecular interactions pertaining to carbonated, non-fuel-specific intermediates are typically overlooked. In this regard, this work aims to derive new insight into intermolecular chemical kinetic interactions that are intrinsic to fuel blending effects via a case study on blends of 0–30% ethanol (by volume) into FGF-LLNL (a multi-component gasoline surrogate for FACE-F research gasoline) using a rapid compression machine at a diluted/stoichiometric fuel loading, compressed pressure of 40 bar and low- to intermediate-temperature regimes that are representative of boosted SI engine operation. Ethanol blending effects on the intermediate temperature heat release (ITHR) of FGF-LLNL are characterized using experimental measurements, where ethanol is found to promote the extent of ITHR and suppress the transition from ITHR to main ignition. Chemical kinetic modeling is undertaken using a recently updated gasoline surrogate model. Sensitivity analyses on ITHR characteristics further corroborate the ethanol blending effects, and highlight the significant dependence of ITHR on both fuel-specific and non-fuel-specific reactions. An approach allowing comprehensive characterization of the complex intermolecular chemical kinetic interactions between constitutes in a fuel blend is then proposed. Application of the approach to FGF-LLNL/E0–E30 reveals that ethanol perturbs the heat release and autoignition characteristics of FGF-LLNL not only by directly changing the $\dot{O}$H and HO 2 radical pools via fuel-specific reactions, but also through intermolecular interactions where participating intermediates can be produced and consumed by various sub-chemistries. Disabling the intermolecular interactions in carbonated species between ethanol and FGF-LLNL sub-chemistries leads to somewhat slower ITHR evolution and lower ignition reactivity. The role of the individual intermolecular interaction is also characterized using the proposed approach. Lastly, implications of intermolecular interactions for future studies that aim to improve model performance are highlighted, where it is found that further investigations on the core C0-C4 chemistry are needed for developing highly accurate chemistry models for complex fuel blends.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Influence of Compositional Complexity on Amorphization Resistance of Swift Heavy Ion Irradiated Titanate Pyrochlores

Compositionally complex oxides have garnered attention recently for their potential technological applications in harsh environments such as thermal barrier coatings and nuclear waste forms. Therefore, their response to extreme conditions, including high temperature and intense irradiation fields, must be thoroughly investigated. Here, the structural evolution of two pyrochlore oxides with comparable cation size ratio, r A /r B , (Yb 0.2 Er 0.2 Dy 0.2 Tb 0.2 Gd 0.2 ) 2 Ti 2 O 7 and Ho 2 Ti 2 O 7 , was evaluated after irradiation with 946 MeV Au ions up to a fluence of 8 × 10 12 ions/cm2 using synchrotron X-ray diffraction, transmission electron microscopy, and Raman spectroscopy. The overall radiation response is comparable for both titanate oxides and is dominated by a loss of crystallinity. When compared to a series of conventional titanate pyrochlore compositions, the amorphous track diameter of (Yb 0.2 Er 0.2 Dy 0.2 Tb 0.2 Gd 0.2 ) 2 Ti 2 O 7 is slightly larger than that of Ho2Ti2O7 and more in line with the diameter of the endmember with the maximum A-site cation size (Gd 2 Ti 2 O 7 ). Density functional theory calculations suggest that this behavior may be linked to local lattice distortions and the associated energetics of cation antisite formation. TEM and Raman analyses show that a disordered, crystalline shell surrounds the amorphous ion tracks in (Yb 0.2 Er 0.2 Dy 0.2 Tb 0.2 Gd 0.2 ) 2 Ti 2 O 7 , and the corresponding short-range structure resembles a weberite-type atomic arrangement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗