Combinatorial approach to the fabrication of organic thin films

We demonstrate combinatorial approach in investigation of organic thin film fabrication. “Combinatorial substrate screening”, which is the deposition onto several kinds of substrates simultaneously, is useful to choose suitable substrate for organic thin film growth. “Combinatorial thickness-gradient films” can be fabricated using a moving mask which travels from an edge to another edge of substrate continuously during the deposition. The combinatorial thickness-gradient film can be regarded as the library for time evolution of film growth during the deposition. This mapping can serve as a powerful method for the research of growth of thin film in an initial stage. Besides, combinatorial thickness-gradient film can be utilized for the examination of a buffer layer effect. These techniques enable us to quickly optimize for the fabrication of high-quality organic thin films.     

Protein Folding under Mediation of Ordering Water： an Off-Lattice Goe-Like Model Study

Water plays an important role in the structure and function of biomolecules. Water confined at the nanoscale usually exhibits phenomena not seen in bulk water, including the ice-like ordering structure on the surfaces of many substrates. We investigate the behaviour of protein folding in which the proteins are assumed in an environment with ordering water by using of an off-lattice GO-like model, It is found that in the physiological temperature, both the folding rate and the thermodynamic stability of the protein are greatly promoted by the existence of ordering of water.     

Electrochemical properties of LiFe0.9Mg0.1PO4 / carbon cathode materials prepared by ultrasonic spray pyrolysis

The LiFe_0.9Mg_0.1PO₄/C powder of pure olivine phase can be prepared with the duplex process of spray pyrolysis synthesis (at 450 ^°C) and subsequent heat treatment (at 700 ^°C for 2, 4 and 8 h). From scanning electron microscopy observation with corresponding elemental mapping images of iron, phosphorous and magnesium, it could be found that the LiFe_0.9Mg_0.1PO₄ powders are covered with fine pyrolyzed carbon. Raman spectra indicate that the phase of carbon with higher electronic conductive phase is predominant when prolonged subsequent heat treatment is carried out. The carbon coatings on the LiFe_0.9Mg_0.1PO₄ surface can improve the conductivity of the LiFe_0.9Mg_0.1PO₄ powder (3.8×10⁻⁵ S cm⁻¹) to about a factor of ∼10⁴ higher than the conductivity of LiFePO₄. The stability and cycle life of a charge/discharge cycle test of lithium ion secondary batteries are also enhanced. The results indicate that the LiFe_0.9Mg_0.1PO₄ powder, prepared at a pyrolysis temperature of 450 ^°C and with post-heat-treatment at 700 ^°C for 8 h, exhibits a specific initial discharge capacity of about 132 mA h g⁻¹ at C/10 rate, 105 mA h g⁻¹ at 1C, and 87 mA h g⁻¹ at 5C.     

Exploration of layered-type pseudo four-component Li-Ni-Co-Ti oxides

A series of layered-type pseudo four-component Li-Ni-Co-Ti oxides were prepared to explore optimal cathode materials for a lithium-ion secondary battery. The new layered-type compounds were prepared using a combinatorial material-preparation system based on electrostatic spray deposition (the “M-ist Combi” system), and combinatorial powder X-ray diffraction. The composition region of the new compounds (Li_α(Ni_xCo_yTi_z)O₂ (α∼1, 0 ≤ x ≤ 1, 0 ≤ y ≤ 1, z∼0.2, x + y + z = 1.0)) was found to be wider than the composition region previously reported (LiNi_0.8−yCo_0.2Ti_yO₂ (0 ≤ y ≤ 0.1)).     

Structural class tendency of polypeptide: A new conception in predicting protein structural class

Prediction of protein domain structural classes is an important topic in protein science. In this paper, we proposed a new conception: structural class tendency of polypeptides (SCTP), which is based on the fact that a given amino acid fragment tends to be presented in certain type of proteins. The SCTP is obtained from an available training data set PDB40-B. When using the SCTP to predict protein structural classes by Intimate Sorting predictive method, we got the predictive accuracy (jackknife test) with 93.7%, 96.5%, and 78.6% for the testing data set PDB40-j, Chou&Maggiora and CHOU. These results indicate that the SCTP approach is quite encouraging and promising. This new conception provides an effective tool to extract valuable information from protein sequences.     

Synthesis and magnetic study on Mg-substituted Li-Mn spinel oxides

LiMn_2−xMg_xO₄ (X<0.5) cubic spinel oxide was synthesized by the sol-gel technique using Li-nitrate, Mn-acetate and Mg-acetate salts. The gel precursors were decomposed at 300 °C in air and then annealed at temperatures ranging from 500 to 850 °C in an oxygen flow. For a fixed annealing temperature of 700 °C, the lattice constant decreased with an increase in the substitution degree X and a discontinuity was found around X=0.3. With a further increase in X>0.3, the space group of the crystal structure was converted from Fd3m to P4₃32 by the cation ordering in the octahedral site. The low-temperature magnetization increased with X, and the Weiss constant moved in the positive direction and changed its sign from negative to positive around X=0.3. In the case of X=0.5, all the specimens showed P4₃32 structure and ferromagnetic character. The maximum Curie temperature (T_c=23 K) and the maximum magnetization (M_s=4.68 μ_B per the chemical formula unit) were attained simultaneously for the specimen obtained around 700 °C. The Mn valence state was sensitive not only to the substitution but also to the preparation conditions. Hence, it was possible to explain these variations by considering the magnetic interactions between transition metal ions.     

Photoionization of 1s Electron and Corresponding Shake-Up Process in Ground and Excited Lithium Atoms

The cross sections of the ls electron photoionization and corresponding shake-up processes for Li atoms in the ground state 1s^22s and excited states 1s^22p, 1s^23s, 1s^23p and 1s^23d are calculated using the multi-configuration Dirac-Fock method. The latest experimental photoelectron spectrum at hv= 100 eV [Cubaynes D et al. Phys. Rev. Lett. 99 （2007） 213004] has been reproduced by the present theoretical investigation excellently. The relative intensity of the shake-up satellites shows that the effects of correlation and relaxation become more important for the higher excited states of the lithium atom, which are explained very well by the spatial overlap of the initial and final state wavefunctions. In addition, strong dependence of the cross section on the atomic orbitals of the valence electrons are found, especially near the threshold.     

A statistical evaluation of the field emission for copper oxide nanostructures

A statistical data analysis methodology was developed to evaluate the field emission properties of many samples of copper oxide nanostructured field emitters. This analysis was largely done in terms of Seppen-Katamuki (SK) charts, field strength and emission current. Some physical and mathematical models were derived to describe the effect of small electric field perturbations in the Fowler-Nordheim (F-N) equation, and then to explain the trend of the data represented in the SK charts. The field enhancement factor and the emission area parameters showed to be very sensitive to variations in the electric field for most of the samples. We have found that the anode-cathode distance is critical in the field emission characterization of samples having a non-rigid nanostructure.     

Local enrichment and its nonlocal consequences for victim-exploiter metapopulations

The stabilizing effects of local enrichment are revisited. Diffusively coupled host-parasitoid and predator-prey metapopulations are shown to admit a stable fixed point, limit cycle or stable torus with a rich bifurcation structure. A linear toy model that yields many of the basic qualitative features of this system is presented. The further nonlinear complications are analyzed in the framework of the marginally stable Lotka-Volterra model, and the continuous time analog of the unstable, host-parasitoid Nicholson-Bailey model. The dependence of the results on the migration rate and level of spatial variations is examined, and the possibility of “nonlocal” effect of enrichment, where local enrichment induces stable oscillations at a distance, is studied. A simple method for basic estimation of the relative importance of this effect in experimental systems is presented and exemplified.     

Optical inhomogeneity model for evaporated Y2O3 obtained from physical thickness measurement

A multiparameter fitting with additional parameters for film inhomogeneity based on transmission results is used to get film inhomogeneity information and to compare different models for film structure. For a number of evaporated materials similar results from transmission fitting have been obtained by using a model consisting of two sublayers with a constant difference in refractive indices between them, either with a thin sublayer in the contact with a substrate or with air. As additional information, we obtained the film physical thickness result from step profile measurements for an oxygen-doped Y₂O₃ film on a fused silica and we compared it with the fit results for this coating. The result closest to the profilometry one has been achieved for a model with a thinner sublayer in contact with the substrate. The differences are great enough to assert that Y₂O₃ films on a fused silica possess a higher refractive index in the first stages of growth and then, after some transition, the main material with smaller refractive index grows on it.