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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Studies of Low and Intermediate Temperature Oxidation of Propane up to 100 Atm in a Supercritical-Pressure Jet-Stirred Reactor

Here, the low and intermediate temperature oxidation of propane has been investigated by using a novel supercritical pressure jet stirred reactor (SP-JSR) with and without 20% CO 2 additions at fuel lean and rich conditions at 10 and 100 atm and 500–1000 K. The mole fractions of C 3 H 8 , O 2 , CO, CO 2 , CH 2 O, C 2 H 4 , CH 3 CHO, and C 3 H 6 were quantified by using a micro-gas chromatograph (µ-GC). The experiment showed that different from that of 10 atm, at 100 atm only a weak negative temperature coefficient (NTC) behavior was observed because of the significant shift of the intermediate temperature HO 2 chemistry to lower temperature. In addition, at 100 atm, existing models in literatures could successfully capture the onset temperatures of the low and intermediate chemistry, while under-predict the fuel oxidation quantitatively and fail to capture the NTC behavior between 650 and 780 K at both fuel lean and rich conditions. Similar discrepancy was observed in studies of n-butane and dimethyl ether (DME) oxidations in literatures, implying that there existed large uncertainties in hierarchy model development of fuels with low temperature chemistries at extremely high pressures. Reaction pathways and sensitivity analyses showed that RO 2 competing reactions through (P1) RO 2 = QOOH, (P2) RO 2 = C 3 H 6 + HO 2 , (P3) RO 2 + CH 2 O/HO 2 = RO 2 H + HCO / O 2 dominated the low and intermediate temperature chemistries, followed by HO 2 / H 2 O 2 chemistry at 100 atm, which differed from the dominant pathway through QOOH consumption reactions at lower pressures. Especially, P3 is a new pathway of RO 2 consumption at high pressures, which was not observed in importance at low pressures. Special attention should be paid to the accurate computations of n-C 3 H 7 O 2 / i-C 3 H 7 O 2 + CH 2 O and n-C 3 H 7 O 2 / i-C 3 H 7 O 2 + in the P3 pathway and n-C 3 H 7 O 2 / i-C 3 H 7 O 2 decomposition reactions in the P2 pathway at high pressures.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS1995

Diode-Pumped Long-Pulse-Length Ho:Tm:YLiF4 Laser at 10 Hz

An optical efficiency of 0.052 under normal mode operation for diode-pumped Ho:Tm:YLiF4 at a pulse repetition frequency of 10 Hz has been achieved. Laser output energy of 30 mJ in single Q-switched pulses with 600-ns pulse length were obtained for an input energy of 3 J. A diffusion-bonded birefringent laser rod consisting of Ho:Tm-doped and undoped pieces of YLF was utilized for 10-Hz operation.

Jani, Mahendra G.↗
DOE OSTI2022

Structural and electronic properties of rare-earth chromites: A computational and experimental study

Here, in this work, the structural, optical, and electronic properties of rare-earth perovskites of the general formula R⁢ CrO 3 , where R⁢ represents the rare-earth Gd, Tb, Dy, Ho, Er, and Tm, have been studied in detail. These compounds were synthesized through a facile citrate route. X-ray diffraction, Raman spectroscopy, and UV-Visible spectroscopy were utilized to reveal the structural evolutions in R⁢ ⁢CrO 3 . The lattice parameters, Cr 3+ –O 2 –Cr 3+ bond angle, and CrO 6 octahedral distortions were found to strongly depend on the ionic radii of R⁢ . First-principles calculations based on density-functional theory within the generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) and strongly constrained and appropriately normed (SCAN) meta-GGA were also employed to calculate the structural and electronic properties of R⁢ ⁢CrO 3 . The ground-state energy, lattice constants, electronic structures, and density of states of R⁢ ⁢CrO 3 were calculated. These provide some insights into the electronic characteristics of the R⁢ ⁢CrO 3 compounds. The calculated values of lattice parameters and band gaps with Hubbard U correction (SCAN+ U ) agree well with values measured experimentally and show more accuracy in predicting the ground-state crystal structure and band structure compared to PBE+ U approximation. The band gap of R⁢ ⁢CrO 3 is found to be independent of the ionic radii of R⁢ from both experiments and calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on Li(HoS2)3 by Materials Project

HoLi(HoS2)2(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two holmium molecules; four hydrogen sulfide molecules; and one Li(HoS2)2 sheet oriented in the (0, 0, 1) direction. In the Li(HoS2)2 sheet, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S+1.67- atoms. All Li–S bond lengths are 2.47 Å. Ho3+ is bonded in a linear geometry to two equivalent S+1.67- atoms. Both Ho–S bond lengths are 2.51 Å. S+1.67- is bonded in a distorted linear geometry to one Li1+ and one Ho3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(NiB2)3 by Materials Project

Ho2(NiB2)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ho3+ is bonded in a 12-coordinate geometry to twelve B2- atoms. There are a spread of Ho–B bond distances ranging from 2.73–2.75 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent B2- atoms. All Ni–B bond lengths are 2.23 Å. In the second Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six B2- atoms. There are two shorter (2.13 Å) and four longer (2.17 Å) Ni–B bond lengths. There are two inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Ho3+, three Ni2+, and two B2- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Ni2+, and three B2- atoms. The B–B bond length is 1.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(HoS2)3 by Materials Project

La(HoS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with three HoS6 octahedra, edges with two equivalent HoS6 octahedra, and edges with four equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Ho–S bond distances ranging from 2.70–2.93 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with four equivalent HoS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ho–S bond distances ranging from 2.68–2.78 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, and edges with four equivalent HoS6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ho–S bond distances ranging from 2.66–2.80 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.08 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the second S2- site, S2- is bonded to three Ho3+ and one La3+ atom to form distorted SLaHo3 trigonal pyramids that share corners with two equivalent SLa2Ho3 square pyramids, corners with four SLa2Ho3 trigonal bipyramids, corners with two equivalent SLaHo3 trigonal pyramids, edges with three equivalent SLa2Ho3 square pyramids, and edges with two equivalent SLa3Ho2 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Ho3+ and two equivalent La3+ atoms to form distorted SLa2Ho3 square pyramids that share corners with six SLa2Ho3 trigonal bipyramids, corners with two equivalent SLaHo3 trigonal pyramids, edges with four equivalent SLa2Ho3 square pyramids, edges with two SLa2Ho3 trigonal bipyramids, and edges with three equivalent SLaHo3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Ho3+ and two equivalent La3+ atoms to form distorted SLa2Ho3 trigonal bipyramids that share corners with two equivalent SLa2Ho3 square pyramids, corners with two equivalent SLa3Ho2 trigonal bipyramids, corners with three equivalent SLaHo3 trigonal pyramids, an edgeedge with one SLa2Ho3 square pyramid, and edges with five SLa2Ho3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Ho3+ and three equivalent La3+ atoms to form distorted SLa3Ho2 trigonal bipyramids that share corners with four equivalent SLa2Ho3 square pyramids, corners with two equivalent SLa2Ho3 trigonal bipyramids, a cornercorner with one SLaHo3 trigonal pyramid, an edgeedge with one SLa2Ho3 square pyramid, edges with seven SLa2Ho3 trigonal bipyramids, and edges with two equivalent SLaHo3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(HoS2)3 by Materials Project

Nd(HoS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with three HoS6 octahedra, edges with two equivalent HoS6 octahedra, and edges with four equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Ho–S bond distances ranging from 2.69–2.92 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with four equivalent HoS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Ho–S bond distances ranging from 2.66–2.77 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, and edges with four equivalent HoS6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Ho–S bond distances ranging from 2.65–2.78 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.03 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the second S2- site, S2- is bonded to three Ho3+ and one Nd3+ atom to form distorted SNdHo3 trigonal pyramids that share corners with two equivalent SNd2Ho3 square pyramids, corners with four SNd2Ho3 trigonal bipyramids, corners with four SNdHo3 trigonal pyramids, edges with three equivalent SNd2Ho3 square pyramids, and edges with two equivalent SNd3Ho2 trigonal bipyramids. In the third S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 trigonal pyramids that share corners with three equivalent SNd2Ho3 square pyramids, corners with four equivalent SNd2Ho3 trigonal bipyramids, corners with four SNdHo3 trigonal pyramids, an edgeedge with one SNd2Ho3 trigonal bipyramid, and edges with two equivalent SHo4 trigonal pyramids. In the fourth S2- site, S2- is bonded to three equivalent Ho3+ and two equivalent Nd3+ atoms to form distorted SNd2Ho3 square pyramids that share corners with six SNd2Ho3 trigonal bipyramids, corners with five SNdHo3 trigonal pyramids, edges with four equivalent SNd2Ho3 square pyramids, edges with two SNd2Ho3 trigonal bipyramids, and edges with three equivalent SNdHo3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Ho3+ and two equivalent Nd3+ atoms to form distorted SNd2Ho3 trigonal bipyramids that share corners with two equivalent SNd2Ho3 square pyramids, corners with two equivalent SNd3Ho2 trigonal bipyramids, corners with seven SNdHo3 trigonal pyramids, an edgeedge with one SNd2Ho3 square pyramid, edges with five SNd2Ho3 trigonal bipyramids, and an edgeedge with one SHo4 trigonal pyramid. In the sixth S2- site, S2- is bonded to two equivalent Ho3+ and three equivalent Nd3+ atoms to form distorted SNd3Ho2 trigonal bipyramids that share corners with four equivalent SNd2Ho3 square pyramids, corners with two equivalent SNd2Ho3 trigonal bipyramids, a cornercorner with one SNdHo3 trigonal pyramid, an edgeedge with one SNd2Ho3 square pyramid, edges with seven SNd2Ho3 trigonal bipyramids, and edges with two equivalent SNdHo3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(HoS2)3 by Materials Project

Pr(HoS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with three HoS6 octahedra, edges with two equivalent HoS6 octahedra, and edges with four equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Ho–S bond distances ranging from 2.69–2.92 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with four equivalent HoS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ho–S bond distances ranging from 2.67–2.77 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, and edges with four equivalent HoS6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ho–S bond distances ranging from 2.65–2.79 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the second S2- site, S2- is bonded to three Ho3+ and one Pr3+ atom to form distorted SPrHo3 trigonal pyramids that share corners with two equivalent SPr2Ho3 square pyramids, corners with four SPr2Ho3 trigonal bipyramids, corners with two equivalent SPrHo3 trigonal pyramids, edges with three equivalent SPr2Ho3 square pyramids, and edges with two equivalent SPr3Ho2 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Ho3+ and two equivalent Pr3+ atoms to form distorted SPr2Ho3 square pyramids that share corners with six SPr2Ho3 trigonal bipyramids, corners with two equivalent SPrHo3 trigonal pyramids, edges with four equivalent SPr2Ho3 square pyramids, edges with two SPr2Ho3 trigonal bipyramids, and edges with three equivalent SPrHo3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Ho3+ and two equivalent Pr3+ atoms to form distorted SPr2Ho3 trigonal bipyramids that share corners with two equivalent SPr2Ho3 square pyramids, corners with two equivalent SPr3Ho2 trigonal bipyramids, corners with three equivalent SPrHo3 trigonal pyramids, an edgeedge with one SPr2Ho3 square pyramid, and edges with five SPr2Ho3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Ho3+ and three equivalent Pr3+ atoms to form distorted SPr3Ho2 trigonal bipyramids that share corners with four equivalent SPr2Ho3 square pyramids, corners with two equivalent SPr2Ho3 trigonal bipyramids, a cornercorner with one SPrHo3 trigonal pyramid, an edgeedge with one SPr2Ho3 square pyramid, edges with seven SPr2Ho3 trigonal bipyramids, and edges with two equivalent SPrHo3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho7C2I12N by Materials Project

Ho7C2NI12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to one C3- and five I1- atoms to form distorted HoCI5 octahedra that share corners with two HoC2I5 pentagonal bipyramids, an edgeedge with one HoCI5 octahedra, and edges with two HoC2I5 pentagonal bipyramids. The Ho–C bond length is 2.20 Å. There are a spread of Ho–I bond distances ranging from 2.96–3.33 Å. In the second Ho3+ site, Ho3+ is bonded to one C3- and five I1- atoms to form distorted HoCI5 octahedra that share an edgeedge with one HoCI5 octahedra and edges with two HoC2I5 pentagonal bipyramids. The Ho–C bond length is 2.19 Å. There are a spread of Ho–I bond distances ranging from 2.97–3.38 Å. In the third Ho3+ site, Ho3+ is bonded in a distorted single-bond geometry to two C3-, one N3-, and four I1- atoms. There are one shorter (2.59 Å) and one longer (2.62 Å) Ho–C bond lengths. The Ho–N bond length is 2.16 Å. There are a spread of Ho–I bond distances ranging from 3.06–3.24 Å. In the fourth Ho3+ site, Ho3+ is bonded in a distorted L-shaped geometry to two equivalent N3- and four I1- atoms. There are one shorter (2.18 Å) and one longer (2.19 Å) Ho–N bond lengths. There are a spread of Ho–I bond distances ranging from 3.29–3.37 Å. In the fifth Ho3+ site, Ho3+ is bonded to two C3- and five I1- atoms to form distorted HoC2I5 pentagonal bipyramids that share a cornercorner with one HoCI5 octahedra, a cornercorner with one HoC2I5 pentagonal bipyramid, edges with two HoCI5 octahedra, an edgeedge with one HoC2I5 pentagonal bipyramid, and a faceface with one HoC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are one shorter (2.47 Å) and one longer (2.50 Å) Ho–C bond lengths. There are a spread of Ho–I bond distances ranging from 3.00–3.49 Å. In the sixth Ho3+ site, Ho3+ is bonded to two C3- and five I1- atoms to form distorted HoC2I5 pentagonal bipyramids that share a cornercorner with one HoCI5 octahedra, a cornercorner with one HoC2I5 pentagonal bipyramid, edges with two HoCI5 octahedra, an edgeedge with one HoC2I5 pentagonal bipyramid, and a faceface with one HoC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are one shorter (2.50 Å) and one longer (2.51 Å) Ho–C bond lengths. There are a spread of Ho–I bond distances ranging from 3.01–3.41 Å. In the seventh Ho3+ site, Ho3+ is bonded in a distorted single-bond geometry to two C3-, one N3-, and four I1- atoms. There are one shorter (2.61 Å) and one longer (2.62 Å) Ho–C bond lengths. The Ho–N bond length is 2.17 Å. There are a spread of Ho–I bond distances ranging from 3.09–3.25 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Ho3+ and one C3- atom. The C–C bond length is 1.44 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Ho3+ and one C3- atom. N3- is bonded to four Ho3+ atoms to form NHo4 tetrahedra that share a cornercorner with one IHo4 trigonal pyramid, an edgeedge with one NHo4 tetrahedra, and an edgeedge with one IHo4 trigonal pyramid. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Ho3+ atoms. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two Ho3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Ho3+ atoms. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to three Ho3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Ho3+ atoms. In the sixth I1- site, I1- is bonded in a distorted L-shaped geometry to two Ho3+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three Ho3+ atoms. In the eighth I1- site, I1- is bonded to four Ho3+ atoms to form distorted IHo4 trigonal pyramids that share a cornercorner with one NHo4 tetrahedra and an edgeedge with one NHo4 tetrahedra. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Ho3+ atoms. In the tenth I1- site, I1- is bonded in a distorted L-shaped geometry to two Ho3+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to three Ho3+ atoms. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to three Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Study on ammonia and dimethyl ether oxidation and kinetic interaction up to 100 atm

NH 3 and DME dual fuel oxidation and kinetic coupling are experimentally studied by using a supercritical pressure jet-stirred reactor (SP-JSR) at 20 and 100 atm, over a temperature range of 500–900 K, and at fuel-lean and stoichiometric conditions with NH 3 to DME molar ratios of 4 and 0.62, respectively. An HP-Mech model for high-pressure NH3/DME oxidation is developed based on our previous studies and it shows generally better performance than other models in the literature on high-pressure oxidation experiments. Due to DME’s strong low-temperature reactivity, it dramatically enhances the oxidation of NH3 at low temperature. However, the effect of NH 3 on DME oxidation varies with temperature. At low temperatures, NH 3 inhibits low-temperature reactivity by consuming OH radicals. In addition, the NH 2 and NO x formation from NH 3 further suppresses the low-temperature DME reactivity by reducing alkylperoxyl and O 2 QOOH radicals via RO 2 + NH 2 = RO + H 2 NO, RO 2 + NO = RO + NO 2 and O 2 QOOH + NO = 2CH 2 O + HO 2 + NO 2 . At intermediate temperatures, due to enhanced kinetic coupling of NH 2 /NO x /HO 2 chemistry, DME oxidation is significantly promoted. It is found that there are two major NH 2 /NO x /HO 2 coupling pathways for OH radical production brought by NH 3 : (1) NH 2 + HO 2 = H 2 NO + OH and (2) NH 2 + NO 2 = H 2 NO + NO with NO + HO 2 = OH + NO 2 . Moreover, the resulting H 2 NO will further contribute to OH production via the H 2 NO/NO x /HONO coupling pathways: H 2 NO + NO 2 = HNO + HONO, HNO + NO 2 = HONO + NO, and HONO (+M) = OH + NO (+M). These new NH 2 /NO x /HO 2 and H 2 NO/NO x /HONO pathways play a critical role in promoting DME oxidation at intermediate temperatures. Novelty and Significance Statement: Blending NH 3 with DME can significantly enhance the reactivity of NH 3 and facilitate its practical application in advanced internal combustion engines. NH 3 /DME oxidation is studied in a novel supercritical pressure jet-stirred reactor up to 100 atm, a much higher pressure than previous studies. An interesting non-monotonic effect of NH3 addition on fuel oxidation has been found. Unique kinetic couplings of NH2/HO2/NOx and H2NO/NOx/HONO brough by NH3 and DME blending are identified to play important roles in radical generation and reactivity promotion. The valuable experimental data and key kinetics revealed in the current work can tremendously improve our understanding of NH 3 /DME oxidation via NO x /RO 2 and NH 2 / H 2 NO/HO 2 /NO x kinetic couplings at low to intermediate temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Synthesis and characterization of the rare-earth chloride complexes with N,N,N',N' -tetramethylmalonamide

Exploration of the solid-state chemistry of the f-elements and their coordination chemistry can assist in understanding the speciation of these elements in solution, which, in turn, can aid in the interpretation of their chemical behavior in complex liquid-liquid separations. Within these separation processes, malonamides are common organic extractants that are used for complexing both lanthanides and actinides, thus it is relevant to understand the malonamide ligand complexation under various conditions. In this work, we investigate solid-state complexes of the rare-earth chlorides with N,N,N',N' -tetramethylmalonamide (TMMA) across the entire lanthanide series. Here, we isolated two structural families of compounds Ln(TMMA) 2 Cl 3 Ln = La–Dy and [Ln(TMMA) 2 (H 2 O) 4 ]Cl 3 • x H 2 O x = 0,4 Ln = Ho–Lu, showing differences in chloride coordination from the inner-sphere complex for early lanthanides to outer-sphere for the late lanthanides. Both structural series were additionally analyzed by both IR and Raman spectroscopy confirming similarities in malonamide ligand coordination modes, while showing differences in vibrational features associated with chloride and aqua ligand coordination.

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

Materials Data on Ba2Ho2Al3Si5N11O3 by Materials Project

Ba2Ho2Al3Si5N11O3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent O2- atoms to form BaN3O3 octahedra that share corners with three equivalent AlN4 tetrahedra and corners with nine SiN4 tetrahedra. All Ba–N bond lengths are 2.50 Å. All Ba–O bond lengths are 2.69 Å. In the second Ba2+ site, Ba2+ is bonded to six N3- atoms to form BaN6 octahedra that share corners with six equivalent AlN4 tetrahedra and corners with six SiN2O2 tetrahedra. There are three shorter (2.52 Å) and three longer (2.64 Å) Ba–N bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. All Ho–N bond lengths are 2.26 Å. In the second Ho3+ site, Ho3+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Ho–N bond lengths are 2.47 Å. Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three BaN3O3 octahedra, corners with two SiN4 tetrahedra, and corners with four equivalent AlN4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Al–N bond distances ranging from 1.80–2.07 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent BaN6 octahedra, corners with three equivalent AlN4 tetrahedra, and corners with three equivalent SiN2O2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.72 Å) and one longer (1.88 Å) Si–N bond length. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent BaN3O3 octahedra, corners with three equivalent AlN4 tetrahedra, and corners with three equivalent SiN2O2 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.68 Å) and one longer (1.99 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to two N3- and two equivalent O2- atoms to form SiN2O2 tetrahedra that share corners with three BaN3O3 octahedra and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–68°. There is one shorter (1.64 Å) and one longer (2.10 Å) Si–N bond length. Both Si–O bond lengths are 1.72 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+, one Al3+, and one Si4+ atom. In the second N3- site, N3- is bonded to three equivalent Al3+ and one Si4+ atom to form distorted corner-sharing NAl3Si trigonal pyramids. In the third N3- site, N3- is bonded in a tetrahedral geometry to four Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded to one Ba2+, two Ho3+, and two equivalent Al3+ atoms to form distorted NBaHo2Al2 trigonal bipyramids that share corners with two equivalent NAl3Si trigonal pyramids and edges with four equivalent NBaHo2Al2 trigonal bipyramids. O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2016

Thermal Properties of Hybrid Carbon Nanotube/Carbon Fiber Polymer

Carbon fiber reinforced polymer (CFRP) composites possess many advantages for aircraft structures over conventional aluminum alloys: light weight, higher strength- and stiffness-to-weight ratio, and low life-cycle maintenance costs. However, the relatively low thermal and electrical conductivities of CFRP composites are deficient in providing structural safety under certain operational conditions such as lightning strikes. One possible solution to these issues is to interleave carbon nanotube (CNT) sheets between conventional carbon fiber (CF) composite layers. However, the thermal and electrical properties of the orthotropic hybrid CNT/CF composites have not been fully understood. In this study, hybrid CNT/CF polymer composites were fabricated by interleaving layers of CNT sheets with Hexcel (Registered Trademark) IM7/8852 prepreg. The CNT sheets were infused with a 5% solution of a compatible epoxy resin prior to composite fabrication. Orthotropic thermal and electrical conductivities of the hybrid polymer composites were evaluated. The interleaved CNT sheets improved the in-plane thermal conductivity of the hybrid composite laminates by about 400% and the electrical conductivity by about 3 orders of magnitude.

Kang, Jin Ho↗
DOE OSTI2020

Materials Data on Ho5(Mo3S4)12 by Materials Project

Ho5(Mo3S4)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.01 Å. In the second Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.01 Å. In the third Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.00 Å. There are eighteen inequivalent Mo sites. In the first Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. In the second Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. In the third Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the fourth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. In the fifth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the sixth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the seventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.56 Å. In the eighth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the ninth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the tenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.59 Å. In the eleventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the twelfth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. In the thirteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.56 Å. In the fourteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the fifteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the sixteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.60 Å. In the seventeenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the eighteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.57 Å. There are twenty-four inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the second S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the third S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the fourth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the fifth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the sixth S site, S is bonded in a 3-coordinate geometry to three Mo atoms. In the seventh S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the eighth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the ninth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the tenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the eleventh S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twelfth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the thirteenth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the fourteenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the fifteenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the sixteenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the seventeenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the eighteenth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the nineteenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the twentieth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-first S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-second S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-third S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-fourth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaHoO3 by Materials Project

LaHoO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form corner-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ho–O bond distances ranging from 2.23–2.28 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form corner-sharing HoO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ho–O bond distances ranging from 2.25–2.27 Å. La3+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ho3+ and two equivalent La3+ atoms to form distorted corner-sharing OLa2Ho2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent La3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and three equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4(B2O5)3 by Materials Project

Ho4(B2O5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.68 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.63 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.55 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Ho3+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ho3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ho(SiO3)3 by Materials Project

K3Ho(SiO3)3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.95 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.95 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 3.13–3.34 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.32 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.79 Å) and two longer (2.80 Å) K–O bond lengths. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.23–2.29 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Ho3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ho3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ho3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Ho3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Ho3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Ho3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Ho2Al2Rh2O15 by Materials Project

Ba6Ho2Rh2Al2O15 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.20 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.00 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.91–3.10 Å. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with three equivalent RhO5 square pyramids and corners with three equivalent AlO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.18–2.34 Å. Rh3+ is bonded to five O2- atoms to form RhO5 square pyramids that share corners with three equivalent HoO6 octahedra and an edgeedge with one RhO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Rh–O bond distances ranging from 2.03–2.09 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent HoO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Rh3+ atoms to form distorted OBa4Rh2 octahedra that share corners with ten OBa4Rh2 octahedra, edges with four equivalent OBa4HoRh octahedra, and faces with four OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ho3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ho3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ho3+, and one Rh3+ atom. In the sixth O2- site, O2- is bonded to four Ba2+, one Ho3+, and one Rh3+ atom to form a mixture of distorted edge, corner, and face-sharing OBa4HoRh octahedra. The corner-sharing octahedra tilt angles range from 3–73°.

36 MATERIALS SCIENCE↗