Geometry Optimization of Crystals by the Quasi-Independent Curvilinear Coordinate Approximation

The quasi-independent curvilinear coordinate approximation (QUICCA) method [K. N\'emeth and M. Challacombe, J. Chem. Phys. {\bf 121}, 2877, (2004)] is extended to the optimization of crystal structures. We demonstrate that QUICCA is valid under periodic boundary conditions, enabling simultaneous relaxation of the lattice and atomic coordinates, as illustrated by tight optimization of polyethylene, hexagonal boron-nitride, a (10,0) carbon-nanotube, hexagonal ice, quartz and sulfur at the $\Gamma$-point RPBE/STO-3G level of theory.Comment: Submitted to Journal of Chemical Physics on 7/7/0

Regulation of AQP0 water permeability is enhanced by cooperativity.

Aquaporin 0 (AQP0), essential for lens clarity, is a tetrameric protein composed of four identical monomers, each of which has its own water pore. The water permeability of AQP0 expressed in Xenopus laevis oocytes can be approximately doubled by changes in calcium concentration or pH. Although each monomer pore functions as a water channel, under certain conditions the pores act cooperatively. In other words, the tetramer is the functional unit. In this paper, we show that changes in external pH and calcium can induce an increase in water permeability that exhibits either a positive cooperativity switch-like increase in water permeability or an increase in water permeability in which each monomer acts independently and additively. Because the concentrations of calcium and hydrogen ions increase toward the center of the lens, a concentration signal could trigger a regulatory change in AQP0 water permeability. It thus seems plausible that the cooperative modes of water permeability regulation by AQP0 tetramers mediated by decreased pH and elevated calcium are the physiologically important ones in the living lens

INVESTIGATION OF THE RELATIONSHIP BETWEEN THE RETURN VOLTAGE AND POLARIZATION SPECTRUM OF INSULATIONS

The step-by-step method has been used to calculate the value and determine the shape of the return voltage after a longer charging-up the insulation with a DC voltage, followed by a temporary short circuit [1]. In this paper is given a computer simulation method to investigate the long time-constant range of the polarization spectrum. This range can be investigated by successive calculation of the value of polarizability (polarization intensity), or the initial slope of the return voltage curve obtained at different ratios between the charging and the discharging times. Also the simulation method is used for the investigation of the polarization spectrum obtained from the return voltage measurements. Finally a comparison has been done between the calculated and experimental results

Pressure-induced transition from the dynamic to static Jahn-Teller effect in (Ph4_{4}P)2_{2}IC60_{60}

High-pressure infrared transmission measurements on \PhC60 were performed up to 9 GPa over a broad frequency range (200 - 20000 cm$^{-1}$) to monitor the vibrational and electronic/vibronic excitations under pressure. The four fundamental T$_{1u}$ modes of \C60a\ are split into doublets already at the lowest applied pressure and harden with increasing pressure. Several cation modes and fullerene-related modes split into doublets at around 2 GPa, the most prominent one being the G$_{1u}$ mode. The splitting of the vibrational modes can be attributed to the transition from the dynamic to static Jahn-Teller effect, caused by steric crowding at high pressure. Four absorption bands are observed in the NIR-VIS frequency range. They are discussed in terms of transitions between LUMO electronic states in \C60a, which are split because of the Jahn-Teller distortion and can be coupled with vibrational modes. Various distortions and the corresponding symmetry lowering are discussed. The observed redshift of the absorption bands indicates that the splitting of the LUMO electronic states is reduced upon pressure application.Comment: 10 pages, 17 figure

Correlation functions of small-scale fluctuations of the interplanetary magnetic field

The Interplanetary Magnetic Field shows complex spatial and temporal variations. Single spacecraft measurements reveal only a one dimensional section of this rich four dimensional phenomenon. Multi-point measurements of the four Cluster spacecraft provide a unique tool to study the spatiotemporal structure of the field. Using Cluster data we determined three dimensional correlation functions of the fluctuations. By means of the correlation function one can describe and measure field variations. Our results can be used to verify theoretical predictions, to understand the formation and nature of solar wind turbulence. We found that the correlation length varies over almost six orders of magnitude. The IMF turbulence shows significant anisotropy with two distinct populations. In certain time intervals the ratio of the three axes of the correlation ellipse is 1/2.2/6 while in the remaining time we found extremely high correlation along one axis. We found favoured directions in the orientation of the correlation ellipsoids.Comment: accepted to Solar Physics on June 14, 2010. 10 pages, 8 figure

Laboratory von H\'amos X-ray Spectroscopy for Routine Sample Characterization

High energy resolution, hard X-ray spectroscopies are powerful element selective probes of the electronic and local structure of matter, with diverse applications in chemistry, physics, biology and materials science. The routine application of these techniques is hindered by the complicated and slow access to synchrotron radiation facilities. Here we propose a new, economic, easily operated laboratory high resolution von H\'amos type X-ray spectrometer, which offers rapid transmission experiments for X-ray absorption, and is also capable of recording X-ray emission spectra. The use of a cylindrical analyzer crystal and a position sensitive detector enabled us to build a maintenance free, flexible setup with low operational costs, while delivering synchrotron grade signal to noise measurements in reasonable acquisition times. We demonstrate the proof of principle and give examples for both measurement types. Finally, tracking of a several day long chemical transformation, a case better suited for laboratory than synchrotron investigation, is also presented

Phenolic contents, antioxidant properties, and sensory profiles of wheat round rolls supplemented with whole grain cereals

Whole cereal flours (buckwheat, barley, and oat) and wheat bran were used to substitute 20% of white bakery wheat flour to prepare round rolls. Round roll quality was evaluated by determining total phenolic and total flavonoid contents, antioxidative capacity, the content of lipid hydroperoxides (primary oxidation products), and sensory profiling. Moreover, the stability of the phenolic compounds and antioxidant behaviour throughout processing was studied. Technological processing does not cause any significant loss of phenolics (less than 5%). A significant increase in antioxidants and phenolics of the flour mixtures and final products were observed compared to those of white wheat round rolls (as control). Buckwheat and barley round roll crumbs contained the highest total phenolic and total flavonoid contents, and were the most effective in enhancing antioxidant activity, which increased 15-fold and 8-fold, respectively, when compared to the control roll. The tested cereals effectively retarded formation of lipid hydroperoxides (from over 50% to control), which are undesirable from both a nutrition and storage/shelf life perspective. The results of sensory analyses showed that such bakery products are accepted by consumers with the exception of the product made with oat flour, where a reduction in the oat content would be preferable

Channelling study of La1−x_{1-x}Srx_xCoO3_3 films on different substrates

The cobalt oxide system LaCoO$_3$ and its Sr-doped child compounds have been intensively studied for decades due to their intriguing magnetic and electronic properties. Preparing thin La$_{1-x}$Sr$_x$CoO$_3$ (LSCO) films on different substrates allows for studies with a new type of perturbation, as the films are subject to substrate-dependent epitaxial strain. By choosing a proper substrate for a thin film grow, not only compressing but also tensile strain can be applied. The consequences for the fundamental physical properties are dramatic: while compressed films are metallic, as the bulk material, films under tensile strain become insulating. The goal of this work is to determine the strain tensor in LSCO films prepared on LaAlO$_3$ and SrTiO$_3$ substrates by pulsed laser deposition using RBS/channelling methods. Apart from the composition and defect structure of the samples, the depth dependence of the strain tensor, the cell parameters, and the volume of the unit cell are also determined. Asymmetric behaviour of the strained cell parameters is found on both substrates. This asymmetry is rather weak in the case of LSCO film grown on LaAlO$_3$, while stronger on SrTiO$_3$ substrate. The strain is more effective at the interface, some relaxation can be observed near to the surface

Molecular Basis of pH and Ca2+ Regulation of Aquaporin Water Permeability

Aquaporins facilitate the diffusion of water across cell membranes. We previously showed that acid pH or low Ca2+ increase the water permeability of bovine AQP0 expressed in Xenopus oocytes. We now show that external histidines in loops A and C mediate the pH dependence. Furthermore, the position of histidines in different members of the aquaporin family can “tune” the pH sensitivity toward alkaline or acid pH ranges. In bovine AQP0, replacement of His40 in loop A by Cys, while keeping His122 in loop C, shifted the pH sensitivity from acid to alkaline. In the killifish AQP0 homologue, MIPfun, with His at position 39 in loop A, alkaline rather than acid pH increased water permeability. Moving His39 to His40 in MIPfun, to mimic bovine AQP0 loop A, shifted the pH sensitivity back to the acid range. pH regulation was also found in two other members of the aquaporin family. Alkaline pH increased the water permeability of AQP4 that contains His at position 129 in loop C. Acid and alkaline pH sensitivity was induced in AQP1 by adding histidines 48 (in loop A) and 130 (in loop C). We conclude that external histidines in loops A and C that span the outer vestibule contribute to pH sensitivity. In addition, we show that when AQP0 (bovine or killifish) and a crippled calmodulin mutant were coexpressed, Ca2+ sensitivity was lost but pH sensitivity was maintained. These results demonstrate that Ca2+ and pH modulation are separable and arise from processes on opposite sides of the membrane