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Two-dimensional, conductive niobium and molybdenum metal-organic frameworks
Abstract not provided
The performance of a molybdenum, molybdenum cylindrical thermionic converter
Mo/Mo cylindrical thermionic converter steady state performance, measuring efficiency and power density at various low emitter and collector temperatures
Study of the /alpha,t/ reaction on zirconium-90, molybdenum-92, and molybdenum-96 at 41.5 MeV
Angular distributions for /alpha,t/ reactions on Zr-90, Mo-92 and 96 at 41.5 MeV
X-ray photoelectron spectroscopy study of radiofrequency sputtered chromium bromide, molybdenum disilicide, and molybdenum disulfide coatings and their friction properties
Radiofrequency sputtered coatings of CRB2, MOSI2, and MOS2 were examined by X-ray photoelectron spectroscopy. The effects of sputtering target history, deposition time, RF power level, and substrate bias on film composition were studied. Friction tests were run on RF sputtered surfaces of 440-C steel to correlate XPS data with lubricating properties. Significant deviations from stoichiometry and high oxide levels for all three compounds were related to target outgassing. The effect of biasing on these two factors depended on the compound. Improved stoichiometry correlated well with good friction and wear properties.
Lubricating properties of molybdenum disulfide. Part 3: Performance of molybdenum disulfide-containing oils in fluid lubrication
The lubricating properties of a straight mineral oil with and without MoS2 powder were studied. Bearing testers of thrust-collar type and of journal bearing type were used for thin- and fluid-film conditions, respectively. The effectiveness of the MoS2 powder in the oil differed depending on the conditions of the rubbing surfaces. For fluid film conditions, considerable effects of the MoS2 were observed, in contrast to the thin-film cases. The addition of MoS2 powder was effective only when the lubricant film was formed between surfaces thickly enough to allow the inflow of MoS2 particles.
Survey of Portions of the Iron-nickel-molybdenum and Cobalt-iron-molybdenum Ternary Systems at 1200 C
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Limited Tests of Molybdenum Coated with Molybdenum Disilicide in a Supersonic Heated-air Jet and Brief Description of the Coating Facility
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Design of Experiments Involving Molybdenum in SNL SPRF/CX Facility
This report is part of the collaboration with the Nuclear Criticality Safety Program and constitutes the “CED-2 report” of the experiments proposed in the SPRF/CX facility of SANDIA National Laboratories to contribute to the validation of Molybdenum in thermal energy spectrum. It supplements the study carried out in the CED-1 report by providing a more precise design of the proposed experiments and presents a complete evaluation of the experimental uncertainties. In the CED-1 report, corresponding to the preliminary design of the experiments, IRSN identified several promising configurations that could be implemented in the SPRF/CX facility of SNL. They use metallic molybdenum either in the form of foils between the UO 2 pellets inside BUCCX rods, or in the form of sleeves surrounding 7uPCX rods. In this CED-2 report, a new design using molybdenum sleeves surrounding BUCCX rods is also analyzed and the experimental uncertainties of all the proposed configurations are estimated. Given the constraints to carry out the experiments and the costs associated with the manufacturing of the foils, the experiments using molybdenum foils are discarded. Similarly, the design using molybdenum sleeves around BUCCX rods leads to significant manufacturing costs which could certainly be partially offset by use of existing grids but which would lead to slightly lower values of the integral sensitivities to the cross sections of molybdenum. Consequently, the design using molybdenum sleeves around 7uPCX rods is favored insofar as it presents higher $k_{eff}$ sensitivities to the molybdenum cross sections and that there is still possibility to reduce the number of sleeves to reduce the cost of experiments. Regarding feedback on nuclear data in support of criticality safety assessment, one of the advantages of the work described here is that the proposed experiments are not correlated with the MIRTE and FP experiments using molybdenum. In addition, they lead to higher sensitivity values in the thermal energy range than the existing experiments and partly “cover” the first resonance of the 95 Mo, which is a real advantage for improving knowledge on molybdenum cross sections.
Determination of the N–H Bond Dissociation Free Energy in a Pyridine(diimine)molybdenum Complex Prepared by Proton-Coupled Electron Transfer
The pyridine(diimine) molybdenum bis(imido) complex, ( iPr PDI)Mo(=NTol) 2 (Tol = 4-methylphenyl) was synthesized by addition of two equivalents of 4-methylphenylazide to a corresponding molybdenum benzene derivative, ( iPr PDI)Mo(η 6 -C 6 H 6 ) ( iPr PDI = 2,6-(2,6-iPr 2 C 6 H 3 N=CMe) 2 C 5 H 3 N). Protonation of ( iPr PDI)Mo(=NTol) 2 with 2,6-lutinidum triflate yielded a cationic molybdenum amido complex, [( iPr PDI)Mo(NHTol)(=NTol)][OTf], which was further transformed into the neutral molybdenum amido complex, ( iPr PDI)Mo(NHTol)(=NTol) by reduction with zinc powder. A series of spectroscopic, synthetic and pK a determination studies along with electrochemical measurements by the protonation-reduction pathway were used to establish an N–H bond dissociation free energy (BDFE) between 65-69 kcal/mol for the molybdenum imido-amido compound, ( iPr PDI)Mo(NHTol)(=NTol). Full molecule DFT studies provided a computed value of 61 kcal/mol. By contrast, reduction of ( iPr PDI)Mo(=NTol) 2 with KC 8 afforded the corresponding anionic molybdenum complex, K[( iPr PDI)Mo(=NTol) 2 ] that has a potassium cation intercalated with the pyridine and the tolyl groups. Protonation of K[( iPr PDI)Mo(=NTol) 2 ] with the weak amidinium acids [TBD(H)][BArF 24 ] (TBD = triazabicyclodecene, BArF 24 = B[3,5-(CF 3 ) 2 C 6 H 3 ] 4 ) also produced the neutral molybdenum amido complex, ( iPr PDI)Mo(NHTol)(=NTol). Measurement of the pKa and oxidation potential of K[( iPr PDI)Mo(=NTol) 2 ] provided a range of 69-73 kcal/mol for the N–H BDFE of ( iPr PDI)Mo(NHTol)(=NTol), in good agreement with the protonation-reduction route and completing the square scheme. The similar pK a and redox potentials obtained from each pathway demonstrate that both sequences are energetically feasible for PCET events. This study on the determination of N–H BDFE of the molybdenum amido complex renders fundamental insight into the N 2 reduction cycle by proton-coupled electron transfer.
Molybdenum Sleeve Experiments in Fully-Reflected Water-Moderated Triangular-Pitched U(6.90)O 2 Fuel Rod Lattices (1.55 cm Pitch)
The US Department of Energy (DOE) Nuclear Energy Research Initiative funded the design and construction of the Seven Percent Critical Experiment (7uPCX) at Sandia National Laboratories. The start-up of the experiment facility and the execution of the experiments described here were funded by the DOE Nuclear Criticality Safety Program. The 7uPCX is designed to investigate critical systems with fuel for light water reactors in the enrichment range above 5 % 235 U. The 7uPCX assembly is a water-moderated and -reflected array of aluminum-clad U(6.90 %)O 2 fuel rods. Other critical experiments performed in the 7uPCX assembly are documented in LEU-COMP-THERM-078, LEU-COMP-THERM-080, LEU-COMP-THERM-096, LEUCOMP-THERM-097, LEU-COMP-THERM-101, and LEU-COMP-THERM-102. The purpose of these experiments was to measure the effects of molybdenum in nearly-critical systems. The molybdenum was introduced into the fuel arrays as tubular sleeves that surrounded some of the fuel rods in the fuel arrays measured. Four hundred molybdenum tubes nominally 12.7 mm outside diameter, 498 mm long, with 0.762 mm wall thickness were provided for the experiments by the Institut de Radioprotection et de Sûreté Nucléaire (IRSN). Small polyethylene adapters at each end of the tubes were used to center each tube on a fuel rod in the assembly. The critical experiments were done using a set of triangular-pitched grid plates fabricated for these experiments. The grid plate set accommodated a fuel array of a total of 1261 fuel rod positions on a pitch of 0.610 in (1.5494 cm) in a series of 20 hexagonal rings surrounding the central fuel rod. The fuel used in these experiments was fabricated using unirradiated 6.90 % enriched UO 2 fuel pellets from fuel elements designed to be used in the internal nuclear superheater section of the Pathfinder boiling water reactor operated in South Dakota by the Northern States Power Company in the 1960s. The fuel elements were obtained from The Pennsylvania State University where they had been stored for many years. The fuel pellets in those fuel elements were removed from the original Incoloy cladding and reclad in 3003 aluminum tubes and end caps for use in the experiments reported here. The five critical experiments in this series were performed in August through December 2022, in the Sandia Critical Experiments (SCX) at the Sandia Pulsed Reactor Facility. Case 1 had no molybdenum sleeves, Case 2 had 208 molybdenum sleeves clustered at the center of the array, Case 3 had 397 molybdenum sleeves clustered at the center of the array, Case 4 had 175 molybdenum sleeves in the central position and in five alternating hexagonal rings, and Case 5 had 331 molybdenum sleeves in the central position and in seven alternating hexagonal rings. All five critical experiments are judged to be acceptable as benchmark experiments.
Chill block melt spinning of nickel-molybdenum alloys
Samples of Ni-Mo alloys ranging in composition from pure nickel to Ni-40 at. pct molybdenum were cast by the chill block melt-spinning rapid solidification technique and examined by optical metallography, X-ray diffraction, and microhardness testing. Casting difficulties were encountered with lean alloys, but richer alloys spread more readily on the casting wheel. Alloy microstructures for 5 to 37.5 at. pct molybdenum ribbons were primarily cellular/dendritic; microstructure feature size decreased with increasing molybdenum content. Extended solubility of molybdenum in gamma-nickel, with fcc lattice parameter increasing with composition to the 1.05 power, was observed up to 37/5 at. pct molybdenum. Substoichiometric Ni-Mo (delta) nucleated on the wheel side of the ribbons of compositions 35, 37.5, and 40 at. pct molybdenum. The amount of partitionless delta-phase thus formed increased with increasing molybdenum content and quench rate. This substoichiometric delta transformed readily to a fine structure gamma-delta mixture.
Tensile Properties of Molybdenum and Tungsten from 2500 to 3700 F
Specimens of commercially pure sintered tungsten, arc-cast unalloyed molybdenum, and two arc-cast molybdenum-base alloys (one with 0.5 percent titanium, the other with 0.46 percent titanium and 0.07 percent zirconium) were fabricated from 1/2-inch-diameter rolled or swaged bars. All specimens were evaluated in short-time tensile tests in the as-received condition, and all except the molybdenum-titanium-zirconium alloy were tested after a 30-minute recrystallization anneal at 3800 F in a vacuum of approximately 0.1 micron. Results showed that the tungsten was considerably stronger than either the arc-cast unalloyed molybdenum or the molybdenum-base alloys over the 2500 to 3700 F temperature range. Recrystallization of swaged tungsten at 3800 F considerably reduced its tensile strength at 2500 F. However, above 3100 F, the as-swaged tungsten specimens recrystallized during testing, and had about the same strength as when recrystallized at 3800 F before evaluation. The ductility of molybdenum-base materials was very high at all test temperatures; the ductility of tungsten decreased sharply above about 3120 F.
Insights into the Structure–Activity Relationship in Aerobic Alcohol Oxidation over a Metal–Organic-Framework-Supported Molybdenum(VI) Catalyst
The understanding of structure–activity relationships at the atomic level has played a profound role in heterogeneous catalysis, providing valuable insights into designing suitable heterogeneous catalysts. However, uncovering the detailed roles of how such active species’ structures affect their catalytic performance remains a challenge owing to the lack of direct structural information on a specific active species. Herein, we deposited molybdenum(VI), an active species in oxidation reactions, on the Zr 6 node of a mesoporous zirconium-based metal–organic framework (MOF) NU-1200, using solvothermal deposition in MOFs (SIM). Due to the high crystallinity of the NU-1200 support, the precise structure of the resulting molybdenum catalyst, Mo-NU-1200, was characterized through single-crystal X-ray diffraction (SCXRD). Two distinct anchoring modes of the molybdenum species were observed: one mode (Mo1), displaying an octahedral geometry, coordinated to the node through one terminal oxygen atom and the other mode (Mo2) coordinated to two adjacent Zr 6 node oxygen atoms in a tetrahedral geometry. To investigate the role of base in the catalytic activity of these Mo centers, we assessed the activity of Mo-NU-1200 for the aerobic oxidation of 4-methoxybenzyl alcohol as a model reaction. The results revealed that Mo-NU-1200 exhibited remarkably higher catalytic reactivity under base-free conditions, while the presence of base inhibited the catalytic reactivity of this species. SCXRD studies revealed that the molybdenum binding motifs (structures of the supported metal on the Zr 6 node in the MOF) changed over the course of the reactions. Following the oxidation without base, both pristine coordination modes (Mo1 and Mo2) evolved into a new coordination mode (Mo3), in which the molybdenum atom coordinated to two adjacent oxygen atoms from the Zr 6 node in an octahedral geometry, while in the presence of base, the pristine Mo1 coordination mode evolved entirely into the pristine Mo2. Here, this study demonstrates the direct observation of an active species’ structural evolution from metal installation to subsequent catalytic reaction. As a result, these subtle structural changes in catalyst binding motifs led to distinct differences in catalytic activities, providing a compelling strategy for elucidating structure–activity relationships.
Photodriven Ammonia Synthesis from N 2 and H 2 : Recycling of a Molecular Molybdenum Nitride
Here, the synthesis of ammonia from its elements, N 2 and H 2 , is the most atom-economical and thermodynamically preferred route but presents a high kinetic barrier and thus is rare using molecular compounds. Irradiation of a molecular molybdenum nitride prepared from N 2 cleavage with visible light in the presence of an iridium photocatalyst and 1–4 atm of H 2 produced high yields of ammonia along with the formation of a cationic, formally molybdenum(VI) pentahydride as the major molybdenum-containing product. Continued irradiation of the molybdenum hydride under an N 2 atmosphere resulted in regeneration of the molybdenum nitride that was recycled and used for additional hydrogenation to generate more ammonia, demonstrating superstoichiometric batch ammonia synthesis using only N 2 and H 2 with molecular compounds under ambient conditions.
Xenon mobility in γ-uranium and uranium–molybdenum alloys
Diffusion in bcc uranium and U–Mo alloys is of great interest because fission gas and other fission products impact the performance of nuclear fuels. We investigate the mobility of xenon and molybdenum in bcc uranium ($γ$-U) and metallic U–Mo alloys by calculating the migration energies of xenon and molybdenum for various local compositions using density functional theory. We also calculate the solute–vacancy binding energies of different solutes to vacancies in bcc uranium. We find that the solute–vacancy binding energy in bcc uranium is significantly higher than it is in other bcc metals (e.g., Fe and W). We also find that the migration energy of molybdenum is substantially higher than the migration energy of xenon, indicating that xenon is much more mobile than molybdenum in bcc uranium. The presence of molybdenum in the nearest-neighbor shell around a xenon atom typically increases the migration energy of xenon, which indicates a reduction of xenon mobility in U–Mo alloys compared to pure bcc uranium.
Comparison of tungsten versus molybdenum for double shell capsules using machine learning design optimization
Double shell targets are an alternative ignition platform for inertial confinement fusion. One design consideration for double shell targets is the choice of inner shell material to help trap radiation emitted by the hot fuel to aid ignition. Materials such as molybdenum and tungsten are of interest for the inner shell layer of the targets. While molybdenum has a lower density that could inhibit instability growth and allow for radiography and code benchmarking, tungsten has a higher density that could provide more compression and confinement. These tradeoffs have been explored using optimized designs for each material. Our previous work [Vazirani et al., “Coupling 1D xRAGE simulations with machine learning for graded inner shell design optimization in double shell capsules,” Phys. Plasmas 28, 122709 (2021); Vazirani et al., “Coupling multi-fidelity xRAGE with machine learning for graded inner shell design optimization in double shell capsules,” Phys. Plasmas 30, 062704 (2023); and Vazirani et al., “Bayesian batch optimization for molybdenum versus tungsten inertial confinement fusion double shell target design,” Stat. Anal. Data Min. 17, e11698 (2024)] resulted in a multi-fidelity Bayesian optimization framework to find yield-optimized double shell target geometries. By leveraging simulations of varying fidelities (one-dimensional and two-dimensional) to inform one another, the multi-fidelity optimization was able to optimize a design in the highest fidelity with significantly fewer simulations than would be used in a systematic parameter scan. In this work, we apply the multi-fidelity Bayesian optimization to explore the optimized designs of double shell targets with molybdenum and tungsten inner shells as well as the physics producing the high performing implosions. A physics exploration of all the simulations used in this study shows trends in designs that contribute to high yields, ion temperatures, and fuel areal densities. Comparison of molybdenum and tungsten simulations shows that they can produce similar implosion conditions with different geometries, which would be important to study in experiments. Graded density layers produce varying performances with the two materials but continue to be of interest for future studies along with studies of doped inner shell materials and applied surface roughness.
Sensitivity-based Experiment Design Optimization for a Molybdenum Critical Experiment
A lack of intermediate molybdenum benchmarks in the ICSBEP has been identified by LANL, Y-12, and IRSN. This lacking adversely effects criticality safety operations and leaves new differential molybdenum data unvalidated. NCERC is proposing a series of intermediate integral experiments to better the understanding of molybdenum systems. Using MCNP6.2 with the ENDF/B-VIII.0 nuclear data library a single unmoderated and four moderated system designs were identified using a sensitivity optimization method. Each proposed system was found to be at least twice as sensitive to the 95 Mo capture cross section in the URR as the sole existing intermediate molybdenum benchmark in the ISCBEP handbook. The addition of a new molybdenum sensitive intermediate system would improve future nuclear data evaluations.