Molecular Dynamic Simulation in Titanium Dioxide Polymorphs: Rutile, Brookite, and Anatase

Molecular dynamic (MD) simulations with a quantum correction were performed on the titanium dioxide polymorphs. Interatomic potential functions of our new model are composed of Coulomb, short-range repulsion, van der Waals, and Morse interactions. The energy parameters were empirically determined to reproduce the fundamental properties of rutile crystal. The optimized crystal structure of TiO₂, rutile, was in very good agreement with experimental data in the literature. For brookite and anatase, our MD simulations reproduced well the crystal structures and several physical properties, including volume thermal expansivity and bulk modulus. The present MD simulations with a new interatomic potential function and parameters successfully predicted the crystal structures of the titanium dioxide polymorphs.     

Formation of acrylamide in a processed food model system, and examination of inhibitory conditions

Acrylamide (AAm) is formed from asparagine (Asn) and reducing sugar during cooking of foods at high temperature. We examined the formation of AAm in a model system using a glass fiber filter paper, and looked for suitable conditions for inhibiting AAm formation. In frying, the formation rate was about 10 times that in a moistureless oven. Increase of frying temperature and frying time increased AAm formation when the residual moisture was 5% or less. AAm increased with increasing amount of glucose (Glc) addition up to 1:1 with respect to Asn, but then decreased. On the other hand, in the case of fructose, as the amount added was increased, AAm increased accordingly. The AAm formation rate with respect to Asn increased when valine (Val) was co-present in a Glc and Asn reaction system. Cysteine and lysine inhibited the AAm formation rate. Pathways for the formation of AAm are proposed.     

DNA microarray analysis suggests that zinc pyrithione causes iron starvation to the yeast Saccharomyces cerevisiae

Zinc pyrithione has been used in anti-dandruff shampoos and in anti-fouling paint on ships. However, little is known of its mode of action. We characterized the effects of sub-lethal concentrations of zinc pyrithione (Zpt) on Saccharomyces cerevisiae using DNA microarrays. The majority of the strongly upregulated genes are related to iron transport, and many of the strongly downregulated genes are related to the biosynthesis of cytochrome (heme). These data suggest that Zpt induces severe iron starvation. To confirm the DNA microarray data, we supplemented cultures containing Zpt with iron, and the growth of the yeast was restored significantly. From these results, we propose that the principal toxicity of zinc pyrithione arises from iron starvation.     

Long‐Lived Flexible Displays Employing Efficient and Stable Inverted Organic Light‐Emitting Diodes

Although organic light‐emitting diodes (OLEDs) are promising for use in applications such as in flexible displays, reports of long‐lived flexible OLED‐based devices are limited due to the poor environmental stability of OLEDs. Flexible substrates such as plastic allow ambient oxygen and moisture to permeate into devices, which degrades the alkali metals used for the electron‐injection layer in conventional OLEDs (cOLEDs). Here, the fabrication of a long‐lived flexible display is reported using efficient and stable inverted OLEDs (iOLEDs), in which electrons can be effectively injected without the use of alkali metals. The flexible display employing iOLEDs can emit light for over 1 year with simplified encapsulation, whereas a flexible display employing cOLEDs exhibits almost no luminescence after only 21 d with the same encapsulation. These results demonstrate the great potential of iOLEDs to replace cOLEDs employing alkali metals for use in a wide variety of flexible organic optoelectronic devices.     

Brilliant cosmetic film for ambient displays,with cholesteric liquid crystal

We have successfully developed a cosmetic film with polymerized cholesteric material. The film features a variety of colors by helical pitch gradients, diffusive texture, and arbitrary color patterns. It hides the display when turned off, and transmits display images when turned on. We believe it could change the display in the OFF‐state from the conventional black wall to specially designed decorations. In addition, they can be applied to hidden sensors.     

Formation energies and site preference of substitutional divalent cations in carbonated apatite

First-principles calculations were performed to examine defect formation energies and site preference of substitutional divalent cations M²⁺ (M = Mg, Cu, Zn, Cd, Sr, Pb, and Ba) in hydroxyapatite (HAp, Ca₁₀(PO₄)₆(OH)₂) and carbonated apatite (CAp). All inequivalent substitutional sites of and M²⁺ were investigated to determine their most preferential sites. For all M²⁺ studied, their defect formation energies for the most stable substitutional sites were lower in CAp than in hydroxyapatite (HAp), demonstrating that M²⁺ are preferentially substituted into CAp over HAp. For Ca sites in CAp, correlations between the defect formation energies and Ca-O bond lengths showed that bigger and smaller M²⁺ than Ca²⁺ are preferentially substituted for Ca sites with longer and shorter bond lengths than those in HAp, respectively. In addition, Ca sites with lower coordination numbers than 6 are preferentially substituted by Zn²⁺ and Cu²⁺ that originally tend to form 4- or 5-fold coordination in their phosphate crystals. substitution is therefore likely to effectively stabilize substitutional foreign ions by modifying bond lengths and coordination numbers of Ca sites from those in pure HAp. These effects may play an important role in enhancing the M²⁺ solubility into CAp.     

Calibration method for a carbon nanotube field-effect transistor biosensor

An easy calibration method based on the Langmuir adsorption theory is proposed for a carbon nanotube field-effect transistor (NTFET) biosensor. This method was applied to three NTFET biosensors that had approximately the same structure but exhibited different characteristics. After calibration, their experimentally determined characteristics exhibited a good agreement with the calibration curve. The reason why the observed characteristics of these NTFET biosensors differed among the devices was that the carbon nanotube (CNT) that formed the channel was not uniform. Although the controlled growth of a CNT is difficult, it is shown that an NTFET biosensor can be easy calibrated using the proposed calibration method, regardless of the CNT channel structures.     

Measurements of the surface tension for R290, R600a and R290/R600a mixture

The surface tensions of R290, R600a and R290/R600a mixture have been measured by the modified differential capillary-rise method. Twenty-two data points for R290 and 21 data points for R600a were obtained in the temperature range between 273 K and 354 K, and 43 data points for R290/R600a mixture on three isotherms of 278 K, 300 K and 320 K were obtained. The experimental uncertainties of temperature and surface tension are estimated to be within 20 mK and 0.2 mN m⁻¹, respectively. Surface tension correlations as a function of temperature for pure R290 and R600a were formulated in the temperature range between 253 K and critical temperature, and the correlation as a function of the composition for R290/R600a mixture was discussed at 278 K, 300 K and 320 K. It is found that the surface tension for R290/R600a mixture can be reproduced by the simple mixing rule by mole fraction with the correlations of both pure components.