Water-dispersible ultrathin Au nanowires prepared using a lamellar template of a long-chain amidoamine derivative

Straight ultrathin Au nanowires (NWs) with diameters less than 2 nm were synthesized using the lamellar structure of C18AA in an organogel and its selective adsorption for specific gold surfaces. In addition, the potential to form a bilayer structure with interdigitated hydrocarbon chains enabled the production of water-dispersible Au NWs without morphological change.     

Formation and dielectric properties of anodic oxide films on Zr–Al alloys

Zr–Al alloys containing up to 26 at.% aluminum, prepared by magnetron sputtering, have been anodized in 0.1 mol dm⁻³ ammonium pentaborate electrolyte, and the structure and dielectric properties of the resultant anodic oxide films have been examined by grazing incidence X-ray diffraction, transmission electron microscopy, Rutherford backscattering spectroscopy, and AC impedance spectroscopy. The anodic oxide film formed on zirconium consists of monoclinic and tetragonal ZrO₂ with the former being a major phase. Two-layered anodic oxide films, comprising an outer thin amorphous layer and an inner main layer of crystalline tetragonal ZrO₂ phase, are formed on the Zr–Al alloys containing 5 to 16 at.% aluminum. Further increase in the aluminum content to 26 at.% results in the formation of amorphous oxide layer throughout the thickness. The anodic oxide films become thin with increasing aluminum content, while the relative permittivity of anodic oxide shows a maximum at the aluminum content of 11 at.%. Due to major contribution of permittivity enhancement, the maximum capacitance of the anodic oxide films is obtained on the Zr–11 at.% Al alloy, being 1.7 times than on zirconium at the formation voltage of 100 V.     

The role of intermolecular hydrogen bond on dielectric properties in hydrogen-bonded material 5-bromo-9-hydroxyphenalenone: theoretical investigation

Dielectric properties of the hydrogen-bonded material, 5-bromo-9-hydroxyphenalenone (C(13)H(7)O(2)Br; BrHPLN), are investigated theoretically by means of electronic structure calculations and Monte Carlo simulations. The density functional calculations of BrHPLN crystals have revealed that the polarization per one molecule can be about 1.7 times larger than that of the isolated monomer. It is also found that there exists significant electron density (0.01 e bohr(-3)) in an intermolecular C-H···O region, which, together with the interatomic distances of 2.39 ? for H···O and 3.34 ? for C···O, suggests the existence of intermolecular weak hydrogen bonding that may enhance the molecular polarization. The induced polarization effects in various intermolecular configurations are evaluated with the Fragment Molecular Orbital method. In addition to the π-π stacking interactions, two types of "in plane" intermolecular weak hydrogen-bonding configurations are found to affect the molecular dipole moment most significantly. These effects are efficiently included in a Monte Carlo simulation method in terms of "dipole corrections" as functions of both the intermolecular arrangements and the intramolecular proton configurations. The application to the dielectric phase transition of a BrHPLN crystal shows that the dipole corrections almost double the transition temperature, toward better agreement with experiments, and qualitatively affect the temperature dependence of the dielectric constant. Discussions are given to support that the results will remain adequate and consistent even after explicit inclusion of the quantum tunneling effects.     

Fractional maximal operators with weighted Hausdorff content

Positivity - Let $$n\ge 2$$ be the spatial dimension. The purpose of this note is to obtain some weighted estimates for the fractional maximal operator $${{\mathfrak {M}}}_{\alpha }$$ of order...     

Data driven time scale in Gaussian quasi-likelihood inference

We study parametric estimation of ergodic diffusions observed at high frequency. Different from the previous studies, we suppose that sampling stepsize is unknown, thereby making the conventional Gaussian quasi-likelihood not directly applicable. In this situation, we construct estimators of both model parameters and sampling stepsize in a fully explicit way, and prove that they are jointly asymptotically normally distributed. High order uniform integrability of the obtained estimator is also derived. Further, we propose the Schwarz (BIC) type statistics for model selection and show its model-selection consistency. We conducted some numerical experiments and found that the observed finite-sample performance well supports our theoretical findings.

     

Predicting the Classification of Home Oxygen Therapy for Post-COVID-19 Rehabilitation Patients Using a Neural Network

Objective: We evaluated the accuracy of a neural network to classify and predict the possibility of home oxygen therapy at the time of discharge from hospital based on patient information post-coronavirus disease (COVID-19) at admission. Methods: Patients who survived acute treatment with COVID-19 and were admitted to the Amagasaki Medical Co-operative Hospital during August 2020–December 2021 were included. However, only rehabilitation patients (n = 88) who were discharged after a rehabilitation period of at least 2 weeks and not via home or institution were included. The neural network model implemented in R for Windows (4.1.2) was trained using data on patient age, gender, and number of days between a positive polymerase chain reaction test and hospitalization, length of hospital stay, oxygen flow rate required at hospitalization, and ability to perform activities of daily living. The number of training trials was 100. We used the area under the curve (AUC), accuracy, sensitivity, and specificity as evaluation indicators for the classification model. Results: The model of states at rest had as AUC of 0.82, sensitivity of 75.0%, specificity of 88.9%, and model accuracy of 86.4%. The model of states on exertion had an ACU of 0.82, sensitivity of 83.3%, specificity of 81.3%, and model accuracy of 81.8%. Conclusion: The accuracy of this study’s neural network model is comparable to that of previous studies recommended by Japanese Guidelines for the Physical Therapy and is expected to be used in clinical practice. In future, it could be used as a more accurate clinical support tool by increasing the sample size and applying cross-validation.     

Density functional theory investigation of Eu(III) complexes with beta-diketonates and phosphine oxides: model complexes of fluorescence compounds for ultraviolet LED devices

The density functional theory was employed to investigate Eu(III) complexes with three beta-diketonates and two phosphine oxides (complex M1: Eu(bdk)3(TPPO)2, complex M2: Eu(bdk)3(TMPO)2, and complex M3: Eu(bdk)3(TPPO)(TMPO)) deemed to be the model complexes of the fluorescence compounds for the ultraviolet LED devices we have recently developed. For each complex, two minimum energy points corresponding to two different optimized geometries (structures A and B) have been found, and the difference of the energy between two minimum energy points is found to be quite small (less than 1 kcal/mol). Vertical excitation energies and oscillator strengths for each complex at two optimized geometries have been obtained by the time-dependent density functional theory, and the character of the excited states has been investigated. For complex M3, the absorption edge is red-shifted, and the oscillator strengths are relatively large. The efficiency of intersystem crossing and energy transfer from the triplet excited state to the Eu(III) ion is considered by calculating DeltaE(ISC) (the energy difference between the first singlet excited state and the first triplet excited state) and DeltaE(ET) (the difference between the excitation energy of the complex for the first triplet excited state and the emission energy of the Eu(III) ion for 5D to 7F).     

Effect of omega-hydrogenation on the adsorption of fluorononanols at the hexane/water interface: pressure effect on the adsorption of fluorononanols

The interfacial tension gamma of the hexane solution of 1H,1H-perfluorononanol (FDFC(9)OH) and its omega-hydrogenated analogue, 1H,1H,9H-perfluorononanol (HDFC(9)OH), against water was measured as a function of pressure and concentration at 298.15 K in order to clarify the effect of omega-dipole on the orientation of fluorononanol molecules from the viewpoint of volume. The adsorbed films of both alcohols exhibit two kinds of phase transitions among three different states: the gaseous, expanded, and condensed states. The partial molar volume changes of adsorption - in the expanded and condensed states were evaluated and compared between the two systems. The - values of both alcohols are negative, and thus the alcohol molecules have smaller volume in the adsorbed film than in the bulk solution. Furthermore, the value was obtained through the evaluation of by the density measurement of the bulk hexane solution. It was found that the value of HDFC(9)OH is smaller than that of FDFC(9)OH in the condensed state. On the basis of three matters concerning the molecular structure of alcohols, the occupied area at the interface, and the orientation of FDFC(9)OH in the adsorbed film deduced from the earlier results of X-ray reflectivity measurement, the mean tilt angle of HDFC(9)OH from the interface normal in the condensed film was estimated to be 15 degrees . The thermodynamic estimation demonstrated here is highly valuable one to provide structure information on an adsorbed film.     

Generation of Aryl(2‐lithiophenyl)methanone O‐Methyl Oximes and Their Use for the Synthesis of N‐(3‐Alkyl‐1‐aryl‐ or 1,3‐diaryl‐1H‐isoindol‐1‐yl)‐O‐methylhydroxylamines via the Reaction with Nitriles

An efficient two‐step procedure for the preparation of a new type of 1H‐isoindoles, i.e., N‐(3‐alkyl‐1‐aryl‐ or 1,3‐diaryl‐1H‐isoindol‐1‐yl)‐O‐methylhydroxylamines 5 , from readily available aryl(2‐bromophenyl)methanones 1 has been developed. Aryl(2‐bromophenyl)methanone O‐methyloximes 2 , derived from the corresponding ketones, were treated with BuLi in Et₂O at 0° to generate novel lithium compounds, aryl(2‐lithiophenyl)methanone O‐methyloximes 3 , which were allowed to react with nitriles to give the desired products 5 in moderate‐to‐fair yields.