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Simulations of the infrared, Raman, and 2D-IR photon echo spectra of water in nanoscale silica pores
Vibrational spectroscopy is frequently used to characterize nanoconfined liquids and probe the effect of the confining framework on the liquid structure and dynamics relative to the corresponding bulk fluid. However, it is still unclear what molecular-level information can be obtained from such measurements. In this paper, we address this question by using molecular dynamics (MD) simulations to reproduce the linear infrared (IR), Raman, and two-dimensional IR (2D-IR) photon echo spectra for water confined within hydrophilic (hydroxyl-terminated) silica mesopores. To simplify the spectra the OH stretching region of isotopically dilute HOD in D{sub 2}O is considered. An empirical mapping approach is used to obtain the OH vibrational frequencies, transition dipoles, and transition polarizabilities from the MD simulations. The simulated linear IR and Raman spectra are in good general agreement with measured spectra of water in mesoporous silica reported in the literature. The key effect of confinement on the water spectrum is a vibrational blueshift for OH groups that are closest to the pore interface. The blueshift can be attributed to the weaker hydrogen bonds (H-bonds) formed between the OH groups and silica oxygen acceptors. Non-Condon effects greatly diminish the contribution of these OH moieties to the linear IR spectrum, but these weaker H-bonds are readily apparent in the Raman spectrum. The 2D-IR spectra have not yet been measured and thus the present results represent a prediction. The simulated spectra indicates that it should be possible to probe the slower spectral diffusion of confined water compared to the bulk liquid by analysis of the 2D-IR spectra.
The Introduction of an Undergraduate Interventional Radiology (IR) Curriculum: Impact on Medical Student Knowledge and Interest in IR
IntroductionInterventional radiology (IR) plays a vital role in modern medicine, with increasing demand for services, but with a shortage of experienced interventionalists. The aim of this study was to determine the impact of a recently introduced IR curriculum on perception, knowledge, and interest of medical students regarding various aspects of IR.MethodsIn 2014, an anonymous web-based questionnaire was sent to 309 4th year medical students in a single institution within an EU country, both before and after delivery of a 10-h IR teaching curriculum.ResultsSeventy-six percent (236/309) of the respondents participated in the pre-IR module survey, while 50 % (157/309) responded to the post-IR module survey. While 62 % (147/236) of the respondents reported poor or no knowledge of IR compared to other medical disciplines in the pre-IR module survey, this decreased to 17 % (27/157) in the post-IR module survey. The correct responses regarding knowledge of selected IR procedures improved from 70 to 94 % for venous access, 78 to 99 % for uterine fibroid embolization, 75 to 97 % for GI bleeding embolization, 60 to 92 % for trauma embolization, 71 to 92 % for tumor ablation, and 81 to 94 % for angioplasty and stenting in peripheral arterial disease. With regard to knowledge of IR clinical roles, responses improved from 42 to 59 % for outpatient clinic review of patients and having inpatient beds, 63–76 % for direct patient consultation, and 43–60 % for having regular ward rounds. The number of students who would consider a career in IR increased from 60 to 73 %.ConclusionDelivering an undergraduate IR curriculum increased the knowledge and understanding of various aspects of IR and also the general enthusiasm for pursuing this specialty as a future career choice.
Surface enrichment of Pt in stable Pt-Ir nano-alloy particles on MgAl 2 O 4 spinel in oxidizing atmosphere
With the capability of MgAl2O4 spinel {111} nano-facets in stabilizing small Rh, Ir and Pt particles, bimetallic Ir-Pt catalysts on the same support were investigated, aiming at further lowering the catalyst cost by substituting expensive Pt with cheaper Ir in the bulk. Small Pt-Ir nano-alloy particles (< 2nm) were successfully stabilized on the spinel {111} nano-facets as expected. Interestingly, methanol oxidative dehydrogenation (ODH) rate on the surface Pt atoms increases with oxidizing aging but decreases upon reducing treatment, where Ir is almost inactive under the same reaction conditions. Up to three times enhancement in Pt exposure was achieved when the sample was oxidized at 800 °C in air for 1 week and subsequently reduced by H2 for 2 h, demonstrating successful surface enrichment of Pt on Pt-Ir nano-alloy particles. A dynamic stabilization mechanism involving wetting\nucleation seems to be responsible for the evolution of surface compositions upon cyclic oxidizing and reducing ther-mal treatments.
Stabilizing Ir(001) Epitaxy on Yttria-Stabilized Zirconia Using a Thin Ir Seed Layer Grown by Pulsed Laser Deposition
In this paper, we demonstrate the reproducible epitaxial growth of 100 nm thick Ir(001) films on a heteroepitaxial stack consisting of 5 nm Ir and 100 nm yttria-stabilized zirconia (YSZ) grown on Si(001) substrates. It is shown that a 5 nm thick Ir layer grown by pulsed laser deposition in the same chamber as the YSZ film without breaking the vacuum is the key to stabilizing Ir(001) epitaxial growth. Growth of the Ir seed layer with pure (001) orientation occurs only in a narrow growth temperature window from 550 to 750 °C, and the fraction of Ir(111) increases at substrate temperatures outside of this window. The Ir seed layer prevents exposure of the YSZ film to air during sample transfer and enables highly reproducible Ir(001) heteroepitaxy on YSZ buffered Si(001). In contrast, if Ir is grown directly on a bare YSZ layer that was exposed to ambient conditions, the films are prone to change orientation to (111). These results reveal that preserving the chemical and structural purity of the YSZ surface is imperative for achieving Ir(001) epitaxy. The narrow range of the mosaic spread values from eight experiments demonstrates the high yield and high reproducibility of Ir(001) heteroepitaxy by this approach. Lastly, the improved Ir(001) epitaxial growth method is of great significance for integrating a variety of technologically important materials such as diamond, graphene, and functional oxides on a Si platform.
Comprehensive Mechanisms of Electrocatalytic CO2 Reduction by [Ir(bip)(ppy)(CH3CN)](PF6)2
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Spin orientations of the spin-half Ir{sup 4+} ions in Sr{sub 3}NiIrO{sub 6}, Sr{sub 2}IrO{sub 4}, and Na{sub 2}IrO{sub 3}: Density functional, perturbation theory, and Madelung potential analyses
The spins of the low-spin Ir{sup 4+} (S = 1/2, d{sup 5}) ions at the octahedral sites of the oxides Sr{sub 3}NiIrO{sub 6}, Sr{sub 2}IrO{sub 4}, and Na{sub 2}IrO{sub 3} exhibit preferred orientations with respect to their IrO{sub 6} octahedra. We evaluated the magnetic anisotropies of these S = 1/2 ions on the basis of density functional theory (DFT) calculations including spin-orbit coupling (SOC), and probed their origin by performing perturbation theory analyses with SOC as perturbation within the LS coupling scheme. The observed spin orientations of Sr{sub 3}NiIrO{sub 6} and Sr{sub 2}IrO{sub 4} are correctly predicted by DFT calculations, and are accounted for by the perturbation theory analysis. As for the spin orientation of Na{sub 2}IrO{sub 3}, both experimental studies and DFT calculations have not been unequivocal. Our analysis reveals that the Ir{sup 4+} spin orientation of Na{sub 2}IrO{sub 3} should have nonzero components along the c- and a-axis directions. The spin orientations determined by DFT calculations are sensitive to the accuracy of the crystal structures employed, which is explained by perturbation theory analyses when interactions between adjacent Ir{sup 4+} ions are taken into consideration. There are indications implying that the 5d electrons of Na{sub 2}IrO{sub 3} are less strongly localized compared with those of Sr{sub 3}NiIrO{sub 6} and Sr{sub 2}IrO{sub 4}. This implication was confirmed by showing that the Madelung potentials of the Ir{sup 4+} ions are less negative in Na{sub 2}IrO{sub 3} than in Sr{sub 3}NiIrO{sub 6} and Sr{sub 2}IrO{sub 4}. Most transition-metal S = 1/2 ions do have magnetic anisotropies because the SOC induces interactions among their crystal-field split d-states, and the associated mixing of the states modifies only the orbital parts of the states. This finding cannot be mimicked by a spin Hamiltonian because this model Hamiltonian lacks the orbital degree of freedom, thereby leading to the spin-half syndrome. The spin-orbital entanglement for the 5d spin-half ions Ir{sup 4+} is not as strong as has been assumed.
Ground state in the novel dimer iridate Ba 13 Ir 6 O 30 with Ir 6+ (5$d^3$) ions
We have synthesized and studied an iridate, Ba 13 Ir 6 O 30 , with unusual Ir oxidation states: 2/3 Ir 6+ (5$d^3$) ions and 1/3 Ir 5+ (5$d^4$) ions. Its crystal structure features dimers of face-sharing IrO 6 octahedra, and IrO 6 monomers that are linked via long, zigzag Ir-O-Ba-O-Ir pathways. Nevertheless, Ba 13 Ir 6 O 30 exhibits two transitions at $T_{\text{N}1}$ = 4.7K and $T_{\text{N}2}$ = 1.6 K. This magnetic order is accompanied by a huge Sommerfeld coefficient 200 mJ/mole K 2 below $T_{\text{N}2}$, signaling a coexisting frustrated/disordered state persisting down to at least 0.05 K. This iridate hosts unusually large $J_{\text{eff}}$ = 3/2 degrees of freedom, which is enabled by strong spin-orbit interactions (SOI) in the monomers with Ir 6+ ions and a joint effect of molecular orbitals and SOI in the dimers occupied by Ir 5+ and Ir 6+ ions. Features displayed by the magnetization and heat capacity suggest that the combination of covalency, SOI, and large effective spins leads to highly frustrated ferrimagnetic ordering, an interesting feature of this high-spin iridate.
IR-safe and UV-safe integrands in the EFTofLSS with exact time dependence
Because large-scale structure surveys may very well be the next leading sources of cosmological information, it is important to have a precise understanding of the cosmological observables; for this reason, the Effective Field Theory of Large-Scale Structure (EFTofLSS) was developed. So far, most results in the EFTofLSS have used the so-called Einstein-de Sitter approximation, an approximation of the time dependence which is known to be accurate to better than one percent. However, in order to reach even higher accuracy, the full time dependence must be used. The computation with exact time dependence is sensitive to both infrared (IR) and ultraviolet (UV) effects in the loop integrands, and while these effects must cancel because of diffeomorphism invariance, they make numerical computation much less efficient. We provide a formulation of the one-loop, equal-time exact-time-dependence power spectrum of density perturbations which is manifestly free of these spurious IR and UV divergences at the level of the integrand. We extend our results to the total matter mode with clustering quintessence, show that IR and UV divergences cancel, and provide the associated IR- and UV-safe integrand. This also establishes that the consistency conditions are satisfied in this system. In conclusion, we then use our one-loop result to do an improved precision comparison of the two-loop dark-matter power spectrum with the Dark Sky N-body simulation.
Electronic properties of corundum-like Ir 2 O 3 and Ir 2 O 3 -Ga 2 O 3 alloys
In the hexagonal, corundum-like structure, α-Ga 2 O 3 has a bandgap of ~5.1 eV, which, combined with its relatively small electron effective mass, high Baliga's figure of merit, and high breakdown field, makes it a promising candidate for power electronics. Ga 2 O 3 is easy to dope n-type, but impossible to dope p-type, impeding the realization of some electronic device designs. Developing a lattice-matched p-type material that forms a high-quality heterojunction with n-type Ga 2 O 3 would open new opportunities in electronics and perhaps optoelectronic devices. In this work, we studied Ir 2 O 3 as a candidate for that purpose. Using hybrid density functional theory calculations we predict the electronic band structure of α-Ir 2 O 3 and compare that to α-Ga 2 O 3 , and study the stability and electronic properties of α-(Ir x Ga 1–x ) 2 O 3 alloys. We discuss the band offset between the two materials and compare it with recently available experimental data. We find that the Ir d bands that compose the top of the valence band in α-Ir 2 O 3 are much higher in energy than O p bands in α-Ga 2 O 3 , possibly enabling effective p-type doping. Finally, our results provide an insight into using the Ir 2 O 3 or Ir 2 O 3 -Ga 2 O 3 alloys as p-type material lattice-matched to α-Ga 2 O 3 for the realization of p–n heterojunctions.
Resolution Limits of Near IR and IR Thermography Applied to Imaging Thermal Heterogeneities in Nuclear Fuel Surrogate Materials
ABSTRACT The main goal of the project is: To develop an IR thermographic method to monitor fuel pellet cracking inside the hostile environment of the nuclear core. This method will use a high temperature and radiation resistant fiber optic bundle to monitor the fuel pellet inside the core and transmit the information outside to an IR camera. This method will give a visual cue (using IR video) as to when the crack started to form and how it progresses. To achieve this goal, we identified the following as major milestones of the project: 1. Perform 1D modeling of temperature and blackbody radiation intensity across a crack. 2. Image a crack on a fuel cell surrogate using an IR camera with free-space optics and high power laser setup. 3. Simulate cracking in the surrogate sample through inductive heating method, and demonstrate imaging crack formation using the free-space optics setup. 4. Determine parameters for a suitable fiber optic bundle compatible with the IR camera based on the results from the free-space optics experiments. 5. Demonstrate imaging using fiber bundle and integrate viewing system with nuclear core at INL. This report focuses on Goals 1-3. We have successfully achieved Goals 1-3 and are making steady progress towards achieving Goals 4-9. Goals 2 and 4 are very similar and require 2 basic parts: the imaging system and the method to crack the fuel surrogate to replicate the fuel pellet cracking in the nuclear reactor core. The following sections describe the 1D modeling of temperature and blackbody radiation intensity across a crack (Goal 1), procedure to create crack on fuel surrogates and results (Goals 2 and 3), and the IR imaging system and results (Goal 2).
Nanoparticle Nucleation Is Termolecular in Metal and Involves Hydrogen: Evidence for a Kinetically Effective Nucleus of Three {Ir 3 H 2 x ·P 2 W 15 Nb 3 O 62 } 6– in Ir(0) n Nanoparticle Formation From [(1,5-COD)Ir I ·P 2 W 15 Nb 3 O 62 ] 8– Plus Dihydrogen
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1–2.4 μm Near-IR Spectrum of the Giant Planet β Pictoris b Obtained with the Gemini Planet Imager
Using the Gemini Planet Imager located at Gemini South, we measured the near-infrared (1.0–2.4 μm) spectrum of the planetary companion to the nearby, young star β Pictoris. We compare the spectrum obtained with currently published model grids and with known substellar objects and present the best matching models as well as the best matching observed objects. Comparing the empirical measurement of the bolometric luminosity to evolutionary models, we find a mass of 12.9 ± 0.2 M{sub Jup}, an effective temperature of 1724 ± 15 K, a radius of 1.46 ± 0.01 R{sub Jup}, and a surface gravity of logg=4.18±0.01 [dex] (cgs). The stated uncertainties are statistical errors only, and do not incorporate any uncertainty on the evolutionary models. Using atmospheric models, we find an effective temperature of 1700–1800 K and a surface gravity of logg=3.5–4.0 [dex] depending upon the model. These values agree well with other publications and with “hot-start” predictions from planetary evolution models. Further, we find that the spectrum of β Pic b best matches a low surface gravity L2 ± 1 brown dwarf. Finally, comparing the spectrum to field brown dwarfs, we find the the spectrum best matches 2MASS J04062677–381210 and 2MASS J03552337+1133437.
High-pressure high-temperature stability of hcp-Ir Os1− (x = 0.50 and 0.55) alloys
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AFM-IR and s-SNOM-IR measurements of chemically addressable monolayers on Au nanoparticles
The performance of catalysts depends on their nanoscale properties, and local variations in structure and composition can have a dramatic impact on the catalytic reactivity. Therefore, probing the localized reactivity of catalytic surfaces using high spatial resolution vibrational spectroscopy, such as infrared (IR) nanospectroscopy and tip-enhanced Raman spectroscopy, is essential for mapping their reactivity pattern. Two fundamentally different scanning probe IR nanospectroscopy techniques, namely, scattering-type scanning near-field optical microscopy (sSNOM) and atomic force microscopy-infrared spectroscopy (AFM-IR), provide the capabilities for mapping the reactivity pattern of catalytic surfaces with a spatial resolution of ~20 nm. Herein, we compare these two techniques with regard to their applicability for probing the vibrational signature of reactive molecules on catalytic nanoparticles. For this purpose, we use chemically addressable self-assembled molecules on Au nanoparticles as model systems. We identified significant spectral differences depending on the measurement technique, which originate from the fundamentally different working principles of the applied methods. While AFM-IR spectra provided information from all the molecules that were positioned underneath the tip, the s-SNOM spectra were more orientation-sensitive. Due to its field-enhancement factor, the s-SNOM spectra showed higher vibrational signals for dipoles that were perpendicularly oriented to the surface. The s-SNOM sensitivity to the molecular orientation influenced the amplitude, position, and signal-to-noise ratio of the collected spectra. Ensemble-based IR measurements verified that differences in the localized IR spectra stem from the enhanced sensitivity of s-SNOM measurements to the adsorption geometry of the probed molecules.
Spontaneous Hall effect enhanced by local Ir moments in epitaxial Pr 2 Ir 2 O 7 thin films
Rare-earth pyrochlore iridates ( RE 2 Ir 2 O 7 ) consist of two interpenetrating cation sublattices, the RE with highly frustrated magnetic moments, and the iridium with extended conduction orbitals significantly mixed by spin-orbit interactions. The coexistence and coupling of these two sublattices create a landscape for discovery and manipulation of quantum phenomena such as the topological Hall effect, massless conduction bands, and quantum criticality. Thin films allow extended control of the material system via symmetry-lowering effects such as strain. While bulk Pr 2 Ir 2 O 7 shows a spontaneous hysteretic Hall effect below 1.5 K, we observe the effect at elevated temperatures up to 15 K in epitaxial thin films on (111) yttria-stabilized zirconia (YSZ) substrates synthesized via solid-phase epitaxy. Similar to the bulk, the lack of observable long-range magnetic order in the thin films points to a topological origin. We use synchrotron-based element-specific x-ray diffraction and x-ray magnetic circular dichroism to compare powders and thin films to attribute the spontaneous Hall effect in the films to localization of the Ir moments. Further, we link the thin-film Ir local moments to lattice distortions absent in the bulklike powders. We conclude that the elevated-temperature spontaneous Hall effect is caused by the topological effect originating either from the Ir or Pr sublattice, with interaction strength enhanced by the Ir local moments. This spontaneous Hall effect with weak net moment highlights the effect of vanishingly small lattice distortions as a means to discover topological phenomena in metallic frustrated magnetic materials.