Determination of peptide φ angles in solids by relayed anisotropy correlation NMR

A solid state NMR method is presented for determination of a backbone dihedral angle φ in peptides, being based on the previously reported method, relayed anisotropy correlation (RACO) NMR [Y. Ishii et al., Chem. Phys. Lett. 256 (1996) 133]. In the present method, the and the dipolar tensors in the system are two-dimensionally (2D) correlated via polarization transfer from to under magic angle spinning (MAS). This method was applied to N-acetyl , -valine, and the H–C–N–H dihedral angle was determined to be 154.0±1.4° or 206.0±1.4°, the former agreeing with the X-ray value of 154±5°.     

Mössbauer spectroscopic study of frozen solutions of57Co using a specially designed cryostat for time differential coincidence emission Mössbauer spectroscopy of237Np

Experiments on the⁵⁷Fe Mössbauer effect in frozen solutions were carried out in order to demonstrate the capabilities of a cryostat which was developed for the emission Mössbauer spectroscopy of²³⁷Np. We confirmed the existence of an aliovalent state of⁵⁷Fe in the temperature range from 5.5 to 35 K. However, the relative amounts of Fe(II) and Fe(III) in the frozen matrix were almost constant for the temperature range from 5.5 to 150 K. The design, operation and capabilities of the cryostat are also described.     

Preparation and Characterization of Niobium Oxide Coated Cellulose Fiber

The Nb₂O₅/cellulose composite was prepared by reacting α-cellulose with NbCl_5-n(OC₂H₅)_n, in nonaqueous solvent, under nitrogen atmosphere and submitting the obtained material to hydrolysis. An increase in the crystallinity degree is observed in the composite material because the precursor reagent reacts with the amorphous phase of the cellulose fibers. Loadings between 4.5 and 16.0% of the oxide were achieved and in every case the oxide particles uniformly cover the fiber surface. Lewis and Brønsted acid sites were determined by using pyridine as the basic molecular probe.     

Inhalation MR lymphography: A new method for selective enhancement of the lung hilar and mediastinal lymph nodes

On MR lymphography, a new approach to the lung hilar and mediastinal nodes was developed in an animal model. Five rabbits were made to inhale iron colloid (cideferron) that was nebulized to aerosol. Two days after inhalation of the agent, the mediastinal lymph nodes decreased in signal on SE 2000/30 and SE 2000/60 images and proved to have iron on histological evaluation, whereas the popliteal nodes did not have any iron. Experimental results indicate that inhalational administration can deliver the agent to the pulmonary lymphatic system and has the potential of lung hilar and mediastinal MR lymphography.     

Low-temperature heat capacity of room-temperature ionic liquid, 1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide

Heat capacities of liquid, stable crystal, and liquid-quenched glass of a room-temperature ionic liquid (RTIL), 1-hexyl-3-methylimidazolium bis(trifluromethylsulfonyl)imide were measured between 5 and 310 K by adiabatic calorimetry. Heat capacity of the liquid at 298.15 K was determined for an IUPAC project as (631.6 +/- 0.5) J K(-1) mol(-1). Fusion was observed at T(fus) = 272.10 K for the stable crystalline phase, with enthalpy and entropy of fusion of 28.34 kJ mol(-1) and 104.2 J K(-1) mol(-1), respectively. The purity of the sample was estimated as 99.83 mol % by the fractional melting method. The liquid could be supercooled easily and the glass transition was observed around T(g) approximately 183 K, which was in agreement with the empirical relation, T(g) approximately ((2)/(3)) T(fus). The heat capacity of the liquid-quenched glass was larger than that of the crystal as a whole. In the lowest temperature region, however, the difference between the two showed a maximum around 6 K and a minimum around 15 K, at which the heat capacity of the glass was a little smaller than that of crystal.     

Effect of pressure on the vibrational structure of insensitive energetic material 5-nitro-2,4-dihydro-1,2,4-triazole-3-one

The Raman spectra of alpha form 5-nitro-2,4-dihydro-1,2,4-triazole-3-one (alpha-NTO, space group P) were measured in a high-pressure vessel diamond anvil cell (DAC). The pressure was increased to 27.6 GPa. In general, Raman bands show a blue shift because of the nature of the molecule packing as a high-pressure effect, but some particular bands exhibited a red shift, disappearance, split, or slight shifting in our experiments. Those red-shifting bands concerning hydrogen bonds, i.e., carbonyl and amino groups, are likely to work as a stabilizer against stimuli to the molecule or crystal. This stabilizing nature might characterize the insensitivity of NTO. Molecular dynamic (MD) calculations were performed to reveal the high-pressure effect of the alpha-NTO crystal. The coordinates of individual atoms in the crystal structure were obtained using X-ray diffraction analysis. The pressure dependence of the power spectra of the correlation functions of the C=O bond length in NTO was calculated. A unique high-pressure effect of the alpha-NTO crystal was found on the power spectra. The peak frequency in the power spectrum of the C=O stretching vibration exhibited a red shift with an increase in pressure to 10.0 GPa, while the peak intensity considerably decreased under the same pressure process, because this bond length increased with an increase in pressure to 10.0 GPa. At a pressure of >20.0 GPa, a blue shift appeared. These results of the MD calculations are in good agreement with our experimental data.     

Quasi-periodic Orbits in Siegel Disks/Balls and the Babylonian Problem

We investigate numerically complex dynamical systems where a fixed point is surrounded by a disk or ball of quasi-periodic orbits, where there is a change of variables (or conjugacy) that converts the system into a linear map. We compute this “linearization” (or conjugacy) from knowledge of a single quasi-periodic trajectory. In our computations of rotation rates of the almost periodic orbits and Fourier coefficients of the conjugacy, we only use knowledge of a trajectory, and we do not assume knowledge of the explicit form of a dynamical system. This problem is called the Babylonian problem: determining the characteristics of a quasi-periodic set from a trajectory. Our computation of rotation rates and Fourier coefficients depends on the very high speed of our computational method “the weighted Birkhoff average”.     

Long wavelength InAs self-assembled quantum dots embedded in GaNAs strain-compensating layers

We investigated the effect of GaNAs strain-compensating layers (SCLs) on the properties of InAs self-assembled quantum dots (QDs) grown on GaAs (0 0 1) substrates. The GaNAs material can be used as SCL thereby minimizing the net strain, and thus is advantageous for multi-stacking of InAs QDs structures and achieving long wavelength emission. The emission wavelength of InAs QDs can be tuned by changing the nitrogen (N) composition in GaNAs SCLs due to both effects of strain compensation and lowering of potential barrier height. A photoluminescence emission at 77 K was clearly observed for sample with GaN_0.024As_0.976 SCL. Further, we observed an improvement of optical properties of InAs QDs by replacing the more popular GaAs embedding layers with GaNAs SCLs, which is a result of decreasing non-radiative defects owing to minimizing the total net strain.     

The first derivative multiple zeta values at non-positive integers

In this article, we prove some explicit results for the first derivative multiple zeta values at non-positive integers and apply them to a certain classical problem in number theory which was studied and developed by E. Hecke, A. Fujii and K. Matsumoto. Further, we consider the relation between regular values and reverse values for the multiple zeta-function via a certain functional relation.