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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Liquid fragility maximum in lithium borate glass‐forming melts related to the local structure

Abstract The structure of liquid lithium pyroborate, Li 4 B 2 O 5 ( J = Li/B = 2), has been measured over a wide temperature range by high‐energy X‐ray diffraction, and compared to that of its glass and borate liquids of other compositions. The results indicate a gradual increase in tetrahedral boron fraction from 3(1)% to 6(1)% during cooling from T = 1271(15) to 721(8) K, consistent with the larger N 4 = 10(1)% found for the glass, and literature 11 B nuclear magnetic resonance measurements. van't Hoff analysis based on a simple boron isomerization reaction BØ 3 O 2 – ⇌ BØO 2 2– yields Δ H = 13(1) kJ mol –1 and Δ S = 40(1) J mol –1 K –1 for the boron coordination change from 4 to 3, which are, respectively, smaller and larger than found for singly charged isomers for J ≤ 1. With these, we extend our model for N 4 ( J , T ), nonbridging oxygen fraction f nbr ( J , T ), configurational heat capacity , and entropy S conf ( J , T ) contributions up to J = 3. A maximum is revealed in at J = 1, and shown semi‐quantitatively to lead to a corresponding maximum in fragility contribution, akin to that observed in the total fragilities by temperature‐modulated differential scanning calorimetry. Lithium is bound to 4.6(2) oxygen in the pyroborate liquid, with 2.7(1) bonds centered around 1.946(8) Å and 1.9(1) around 2.42(1) Å. In the glass, n LiO = 5.4(4), the increase being due to an increase in the number of short Li–O bonds.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Synthesis and crystal structure of the rhodium(I) cyclooctadiene complex with bis(3-tert-butylimidazol-2-ylidene)borate ligand

The rhodium(I) cyclooctadiene complex with the bis(3-tert-butylimidazol-2-ylidene)borate ligand [H{sub 2}B(Im{sup t}Bu){sup 2}]Rh(COD) C{sup 22}H{sup 36}BN{sup 4}Rh, has been prepared, and its crystal structure is determined by X-ray diffraction. Complex exhibits slightly distorted square planar configurations around the metal center, which is coordinated by the bidentate H{sup 2}B(Im{sup t}Bu){sub 2} and one cyclooctadiene group. The Rh–C{sub carbene} bond lengths are 2.043(4) and 2.074(4) Å, and the bond angle C–Rh1–C is 82.59°. The dihedral angle between two imidazol-2-ylidene rings is 67.30°.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Electron Paramagnetic Resonance of Cr{sup 3+} Ions in Single Crystals of Yttrium Aluminum Borate YAl{sub 3}(BO{sub 3}){sub 4}

Single crystal of yttrium aluminum borate YAl{sub 3}(BO{sub 3}){sub 4} doped with chromium ions (1 at %) was studied using electron paramagnetic resonance spectroscopy. It is shown that chromium ions introduced into the sample occupy yttrium ion sites in the crystal structure. The parameters of the spin Hamiltonian of Cr{sup 3+} ions in the YAl{sub 3}(BO{sub 3}){sub 4} matrix are determined at different temperatures. The sign of the fine structure parameter D allows the conclusion that the chromium ions in YA1{sub 3}(BO{sub 3}){sub 4} single crystals have an easy-plane anisotropy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Structural Transformations in Iron Borate under High-Temperature Annealing

Scanning electron microscopy and X-ray diffractometry are used to study surface morphology and crystal structure of iron borate FeBO{sub 3} annealed at different temperatures. Temperature limits of the structural stability are determined. It is shown that recrystallization to iron orthoborate Fe{sub 3}BO{sub 6} and hematite α-Fe{sub 2}O{sub 3} takes places at temperatures of 800–900°C and above 900°C, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Synthesis of Nanoceria with Varied Ratios of Ce3+/Ce4+ Utilizing Soluble Borate Glass

Mixed-valence cerium oxide nanoparticles (nanoceria) have been investigated with pronounced interest due to a wide range of biomedical and industrial applications that arises from its remarkable redox catalytic properties. However, there is no understanding of how to control the formation of these two types of nanoceria to obtain Ce3+/Ce4+ ratios required in various applications. In this work, using a soluble borate glass, nanoceria with specific ratios of Ce3+/Ce4+ are created and extracted via controlled glass-melting parameters. Glass embedded with nanoceria as well as nanoceria extracted from the glass were studied via XANES and fitted with the Multivariate Curve Resolution (MCR) technique to calculate the ratio of Ce3+/Ce4+. Results show that mixed-valence nanoceria with specific ratios are hermetically sealed within the glass for long durations. When the glass dissolves, the mixed-valence nanoceria are released, and the extracted nanoceria have unchanged Ce3+/Ce4+ ratios. Furthermore, TEM investigation on released nanoceria show that the nanoceria consist of several different structures. Although nanocrystal structures of Ce7O12, Ce11O20, and Ce2O3 contribute to the reduced state, a new quasi-stable phase of CeO1.66 has been observed as well.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Development of Cement Solidification Technique for Sodium Borate Waste Produced in PWR Plants - 16061

A cement solidification process for treating sodium borate waste produced in pressurized water reactor (PWR) plants was studied. It is known that the setting and hardening reaction of cement is retarded by the presence of boron compounds. This technique was developed to obtain high uniaxial compressive strength more than 10 MPa which can satisfy various countries disposal regulations. As examples of disposal regulations, France requires 8 MPa for homogeneous solidified products. The sodium/ boron (Na/B) ratio was controlled to about 1 by adding NaOH to simulated liquid waste for the purpose of improving the workablility and mechanical strength. To obtain high volume reduction, simulated liquid waste was dehydrated and powdered by using a wiped film evaporator. Ordinary portland cement (OPC) was used for the solidification. The viscosity of cement mixture was controlled by the water/cement ratio. The resulting viscosity became less than 25 dPa.s, and it was possible to continuously mix the mixture. Solidified cement with containing 73 kg/m{sup 3} of boron had a uniaxial compressive strength of more than 10 MPa. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Using Resin to Reduce Silica in Borated Fluid - 20072

The Electric Power Research Institute (EPRI) strongly recommends the concentration of silica in the reactor coolant be limited, potential ingress be carefully controlled, and frequently monitored to assess potential silica deposits on fuel cladding surfaces. Boraflex is a product with silicone rubber encasing a neutron absorber for criticality control, and it was installed in the majority of nuclear power plant spent fuel pools. Over time and in the presence of radiation, the silicone rubber lining degrades into silica (SiO{sub 2}) and hydrogen gas. Silica is somewhat soluble in water and spent fuel pool water communicates with other plant systems during refueling outages, leading to a buildup of silica in the reactor coolant and connected systems. Due to the prevalence of Boraflex racks in spent fuel pools, the presence of silica is a chronic nuclear industry concern. To address this concern, many nuclear plants have installed reverse osmosis skid systems to remove the silica from their spent fuel pools and, by extension, from reactor coolant. These skids are expensive to install and maintain. Arcadis personnel demonstrated that an iron-impregnated resin could be used to remove silica from borated systems without impacting the water quality. The resin was readily available, inexpensive, and easy to install in existing plant equipment. During a nuclear power plant's refueling outage the iron-impregnated resin proved to be effective in reducing the need for feed and bleed operations, with concurrent cost savings and reduction in required outage water management activities. Thus, the following savings were realized: - Eliminated the need to purchase, install, and maintain a reverse osmosis system avoiding more than $10 million in up-front capital cost and ongoing operating and maintenance costs. - Removed 9.57 kilograms (21 pounds) of silica dioxide from the primary system fluid. - Reduced the volume of feed and bleed from 70,000 gallons (2.65 E+05 liters) to 35,000 gallons (1.32 E+05 liters). - Saved $380,000 in water production and disposal costs. (author)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

Transition Metal Mediated C–H Activation and Functionalization: The Role of Poly(pyrazolyl)borate and Poly(pyrazolyl)alkane Ligands

The emergence of hydridotris(pyrazolyl)borate (Tp) and related ligands has had a substantial influence in the field of organometallic chemistry with regards to C–H activation. The electronic and structural properties of Tp and related ligands, such as poly(pyrazolyl)alkane ligands, play an important role in the ability of several transition metal complexes to mediate C–H activation and functionalization. Herein, several studies of stoichiometric and catalytic C–H activation by platinum group metals are reviewed.

McKeown, Bradley A.↗
DOE OSTI2018

Experimental Determination of Solubilities of Brucite [Mg(OH) 2 (cr)] in Na 2 SO 4 Solutions with Borate to High Ionic Strengths: Interactions of MgB(OH) 4 + with Na 2 SO 4

In this paper, a solubility study on brucite [Mg(OH) 2 (cr)] in Na 2 SO 4 solutions ranging from 0.01 to 1.8 mol•kg –1 , with 0.001 mol•kg –1 borate, has been conducted at 22.5°C. Based on the solubility data, the Pitzer interaction parameters for MgB(OH) 4 + —SO 4 2– and MgB(OH) 4 + —Na+ along with the formation constant for MgSO 4 (aq) are evaluated using the Pitzer model. The formation constant (log 10 β 1 0 = 2.38 ± 0.08) for MgSO 4 (aq) at 25°C and infinite dilution obtained in this study is in excellent agreement with the literature values. The experimental data on the solubility of gypsum (CaSO 4 •2H 2 O), at 25°C, in aqueous solutions of MgSO 4 with ionic strengths up to ~11 mol•kg –1 were analyzed using models with and without considering the MgSO 4 (aq) species. The model incorporating MgSO 4 (aq) fits better to the experimental data than the model without MgSO 4 (aq), especially in the ionic strength range beyond ~4 mol•kg –1 , demonstrating the need for incorporation of MgSO 4 (aq) into the model to improve the accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Performance of borated scintillator screens for high-resolution neutron imaging

The most commonly used screens for neutron imaging consist of 6 LiF + ZnS. This type of screen yields the highest light output per detected neutron. For high resolution, gadolinium oxysulfide (GOS, Gadox) screens are employed, which have a much higher detection efficiency, but a light output so much lower than LiF + ZnS that measurements are often limited by photon statistics. Historically, screens using boron as a neutron-sensitive material have not been very successful. However, a new preparation method was introduced recently that produces light output higher than Gadox with detection efficiency greater than LiF + ZnS. Measurements of these new borated screens were performed at the NeXT facility at ILL, Grenoble, in comparison to a high resolution Gadox screen.

10B↗
DOE OSTI2019

Structural and optical properties of Sm{sup 3+}-doped borate glasses for luminescent applications

In this work, most interesting optical investigations are carried out with the glass composition (20 − x) CdCO{sub 3} + 15 Li{sub 2}CO{sub 3} + 15 Na{sub 2}CO{sub 3} + 50 H{sub 3}BO{sub 3} + xSm{sub 2}O{sub 3} (where x = 0.1, 0.5, 1.0, 3.0, 4.0 and 5.0 mol%) prepared with conservative melt-quenching technique. DSC verifies the annealing temperature and thermal stability of the prepared glass. X-ray diffraction technique is employed to inspect the amorphous structure of the glasses. FTIR technique helps to view the vibrational band positions of the host material. For optical studies, optical absorption and emission measurements are used. From the absorption spectra, Judd–Ofelt (JO) parameters (Ω{sub 2}, Ω{sub 4}, Ω{sub 6}), rms value of oscillator strength (δ{sub rms}), nephelauxetic parameter ( β-bar ), bonding parameter (δ) and optical band gaps are evaluated. Radiative properties such as radiative transition probabilities (A{sub T}), branching ratios (β{sub cal}, β{sub exp}) and stimulated emission cross section (σ{sub emi}) are calculated using JO theory. The higher stimulated emission cross section (14.39 × 10{sup −22} cm{sup 2}), optical gain (36.69 × 10{sup −25} cm{sup 2} s) indicate that 1.0 mol% of Sm{sup 3+}-doped borate glass would be a potential gain medium for solid state laser application at 603 nm. Color coordinates of the glasses located in the reddish-orange region could be useful for white light-emitting application.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Structure and luminescence properties of Dy 2 O 3 doped bismuth-borate glasses

In this study heavy bismuth-borate glasses were studied as host matrices of Dy 2 O 3 rare earth, for potential application as scintillator materials in high energy physics experiments and in general radiation detection systems. Glass matrices were prepared from 20BaO-xBi 2 O 3 -(80-x)B 2 O 3 (x = 20, 30, 40 mol%) ternary systems and synthesized by the melt-quenching method at different temperatures in order to obtain high density and high transparency in the UV/Vis range. Particularly, the glass manifesting the higher transparency and with sufficiently high density was doped with Dy 2 O 3 (2.5 and 5 mol%) in order to induce the luminescence characteristics. The effects of Bi 2 O 3 and Dy 2 O 3 on density, thermal behaviour, transmission as well as luminescence properties under UV excitation, were investigated. The experimental results show that the synthesized glasses can be considered promising candidate materials as dense scintillators, due to the Dy 3 + centres emission.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Predicting boron coordination in multicomponent borate and borosilicate glasses using analytical models and machine learning

Accurate prediction of boron coordination in multicomponent glasses is critical in glass science and technology as it strongly affects the properties of borate and borosilicate glasses. We have collected a dataset containing 657 glasses from literature with boron coordination values and developed models using analytical functions based on the well accepted Dell, Xiao and Bray model. Good prediction of boron coordination with a R 2 value higher than 0.8 was obtained. The large variation of boron coordination from experiments, originated from sample preparations and characterizations, led to difficulties in obtaining models with better prediction performance. Various machine learning (ML) algorithms were evaluated and slightly better prediction performance was observed; however, interpretation of the ML models is less straight forward. In conclusion, this study developed various models capable of providing quantitative boron coordination predictions, providing insights into its structural roles in multi-component glasses, and suggesting fruitful areas for future research.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Investigation of Rechargeable Calcium Metal-Selenium Batteries Enabled by Borate-Based Electrolytes

Calcium-ion batteries (CIBs) are a promising next-generation energy storage system given the low redox potential of calcium metal and high abundance of calcium compounds. For continued CIB development, the discovery of high energy density calcium ion cathodes is needed to achieve practical energy density values. Here, we report on the use of elemental Se as a promising candidate for a high-capacity cathode material for CIBs that operates via a conversion mechanism in a Ca metal battery at room temperature. The Se electrodes demonstrate a reversible specific capacity of 180 mA h g –1 with a discharge plateau near 2.0 V (vs Ca 2+ /Ca) at 100 mA g –1 using an electrolyte based on the salt calcium tetrakis(hexafluoroisopropyloxy)borate (Ca(B(hfip) 4 ) 2 ) in 1,2-dimethoxyethane (DME) and Ca metal. The reversible electrochemical reaction between calcium and selenium is investigated using operando synchrotron-based techniques and the possible reaction mechanism discussed.

25 ENERGY STORAGE↗
DOE OSTI2018

Na 2 (UO 2 )(BO 3 ): An All-Uranium(V) Borate Synthesized under Mild Hydrothermal Conditions

The first entirely pentavalent uranium borate, Na 2 (UO 2 )(BO 3 ), was synthesized under mild hydrothermal conditions. The single-crystal structure was solved in the orthorhombic space group Cmcm with a = 10.0472(3) Å, b = 6.5942(2) Å, and c = 6.9569(2) Å. Magnetic susceptibility measurements revealed an antiferromagnetic transition at 12 K and an effective magnetic moment of 2.33 μ B . Finally, density functional theory calculations indicated dynamic stability of the structure above 0 K.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Stable Ferrous Mononitroxyl {FeNO} 8 Complex with a Hindered Hydrotris(pyrazolyl)borate Coligand: Structure, Spectroscopic Characterization, and Reactivity Toward NO and O 2

The iron(II)-nitroxyl complex [Fe(NO)(L3)] (1) (with L3 – = a hindered hydrotris(pyrazolyl)borate ligand), a high-spin (hs)-{FeNO} 8 complex in the Enemark–Feltham notation, is surprisingly stable and is the first of its kind that could be structurally characterized. We further studied this compound using a variety of spectroscopic methods. These results indicate a hs iron(II) center with a bound 3 NO – ligand where the spins are antiferromagnetic coupled ( S t = 1). Vibrational data show that this complex has a very strong Fe–NO bond. DFT calculations support this result and link it to very strong π-donation from the 3 NO – ligand to the iron(II) center. Furthermore, a very unusual equilibrium between the hs-{FeNO} 8 complex and a dinitrosyl iron complex (DNIC) of {Fe(NO) 2 } 9 type is observed. In conclusion, the O 2 reactivity of the complex is finally reported.

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

A Localized High-Concentration Electrolyte with Optimized Solvents and Lithium Difluoro(oxalate)borate Additive for Stable Lithium Metal Batteries

Lithium (Li) metal is considered as the ideal anode for high energy density rechargeable Li metal batteries (LMBs). However, the morphology instability of Li anode during electrochemical deposition/stripping leads to the uncontrolled growth of dendrites and the solid electrolyte interphase (SEI) layer which causes low Li Coulombic efficiency (CE) and rapid capacity fading in LMBs. Here, we report a carbonate-based localized high concentration electrolyte (LHCE) with a fluorinated ether as a diluent for 4-V class LMBs. This electrolyte consists of 1.2 M lithium bis(fluorosulfonyl)imide (LiFSI) in a co-solvent mixture of ethylene carbonate (EC)/ethyl methyl carbonate (EMC) with bis(2,2,2-trifluoroethyl) ether (BTFE) as diluent and 0.15 M lithium difluoro(oxalate)borate (LiDFOB) as additive. Using this electrolyte, dendrites-free Li deposition with a high Li CE (~98.5 %) is achieved. In addition, it offers much improved cycling stability of Li metal anode compared to previously reported dimethyl carbonate-based LHCEs. For example, a Li||NMC333 battery with a high areal loading of 3.8 mAh cm-2 maintains 84% of its initial capacity after 100 cycles. This is likely due to the highly robust SEI layer formed on the Li metal anode because of the decomposition of LiDFOB salt and EC solvent molecules. Therefore this novel electrolyte is promising for high energy density rechargeable LMBs.

lithium, lithium metal batteries, cycling stabilit↗