Effect of Electron Correlation on Phonon Spectra in Cuprates

We examine theoretically the phonon dynamics in the electron-phonon-coupled systems. The model Hamiltonian is a one-dimensional Hubbard model where the hopping of electrons induces the electron-phonon coupling. The numerically exact diagonalization of the Hamiltonian with truncation of the total number of phonons is performed. We calculate the phonon excitation spectra and find that the softening of phonons occurs in insulating case, and a diffusive character appears in the metallic case. We also calculate the charge and spin excitation spectra and find that the dynamics of the phonon coupled with the hopping of electrons is affected by the low energy charge and spin excitations.     

Monte Carlo simulation of hydrogen absorption in palladium and palladium–silver alloys

A modified Monte Carlo (MC) simulation was performed to investigate the hydrogen absorption behavior in Pd and Pd–Ag alloys of the composition Pd_xAg_1−x (x=0.7–0.8) under H₂ pressure (0.1 MPa) at different temperatures. The present method employed can consider the dissociative adsorption of hydrogen molecule and the subsequent absorption of hydrogen atom by formalizing the relationship between the pressure of hydrogen molecule and hydrogen atom. The potential parameters were determined to reproduce the solution enthalpy of hydrogen in pure metals. The results are in good agreement with experimental findings as well as previous theoretical studies. We confirmed that our method is useful to simulate the absorption of hydrogen in metals and alloys.     

Hydrothermal synthesis and in situ surface modification of boehmite nanoparticles in supercritical water

In situ surface modification of boehmite (AlOOH) nanoparticles during hydrothermal synthesis in supercritical water was examined by adding CH₃(CH₂)₄CHO and CH₃(CH₂)₅NH₂ as modifier reagents to the reactants. Changes in surface properties of the nanoparticles by surface modification was observed by FTIR, dispersion in solvents and TEM analyses, which demonstrated that reagents chemically binded onto the surface of the AlOOH nanoparticles. The results of SEM and TEM pictures show that the surface modification affects crystal growth and reduces the particle size and changes the morphology of the particles.     

Preparation of fine particles of carnegieite by a mist decomposition method

A mist of a hydrosol consisting of silica, alumina/NaAlO₂ and sodium hydroxide was produced by a supersonic atomization, and treated successively in three furnaces of different temperatures. The temperatures of the furnaces were adjusted for the evaporation of water, the dehydration and the crystallization of the mixed oxide, respectively. The spherical particles ( 0.5m) of carnegieite were found to be formed in a narrow composition range of the raw materials at temperatures of 650 to 900° C. The factors affecting the properties of the particles were investigated.     

Kinetics of the methanation of carbon dioxide over a supported Ni-La2O3 catalyst

The kinetics of the methanation of carbon dioxide was investigated using an alumina supported Ni-La₂O₂ catalyst in a differential and integral reactor. In the differential reactor the molar ratio of H₂ to CO₂ was varied from 0.6 to 30. In the integral reactor the rates were measured with up to 90% conversion. Both reactor tests were carried out at temperatures between 513 and 593 K. The experimental results were described by a Langmuir-Hinshelwood type equation. The kinetics can be explained by assuming equilibrium of dissociative carbon dioxide and hydrogen adsorption, and assuming hydrogenation of surface carbon as the rate determining step.     

Observation of 3‐D Structure of Bubbles in a Fluidized Catalyst Bed

The interface area between the bubble and emulsion phases in a fluidized catalyst bed is one of the important parameters used to analyze and design the fluidized bed reactor. We used a fast‐scanning X‐ray CT system to observe the bubble shape and structure. We then obtained the transient 2‐dimensional cross sectional gas‐phase distribution in a fluidized catalyst bed. Using image‐processing techniques, pseudo 3‐dimensional images of the bubbles were reconstructed. The bubble structure was studied based on the 3‐dimensional images and the previously obtained results in a 2‐dimensional fluidized bed. It was found that the bubble shape was not spherical but complicated, and that the bubbles ascending in a fluidized catalyst bed consisted of some smaller bubbles.     

Design of new catalysts for ecological high-quality transportation fuels by combinatorial computational chemistry and tight-binding quantum chemical molecular dynamics approaches

Recently, we introduced a concept of combinatorial chemistry to computational chemistry and proposed a new method called “combinatorial computational chemistry”, which enables us to perform a theoretical high-throughput screening of catalysts. In the present paper, we reviewed our recent application of our combinatorial computational chemistry approach to the design of new catalysts for high-quality transportation fuels. By using our combinatorial computational chemistry techniques, we succeeded to predict new catalysts for methanol synthesis and Fischer–Tropsch synthesis. Moreover, we have succeeded in the development of chemical reaction dynamics simulator based on our original tight-binding quantum chemical molecular dynamics method. This program realizes more than 5000 times acceleration compared to the regular first-principles molecular dynamics method. Electronic- and atomic-level information on the catalytic reaction dynamics at reaction temperatures significantly contributes the catalyst design and development. Hence, we also summarized our recent applications of the above quantum chemical molecular dynamics method to the clarification of the methanol synthesis dynamics in this review.     

Redox properties of CeO2 and Pt-Rh/CeO2 studied by TAP method

Redox properties of CeO₂ and Pt-Rh/CeO₂ were studied by temporal analysis of products (TAP) method using alternative pulses of CO and O₂. A portion of pulsed CO was oxidized to CO₂ and a portion of CO was adsorbed on the surface. Pulsing ¹⁸O₂ onto the catalyst which has surface species derived from CO, evolved CO₂ contained no ¹⁸O suggesting that the surface species will be carbonate ions.     

Nonlinear control for rotational movement of cart-pendulum system using homoclinic orbit

In this paper, we deal with the control method for rotational movements of a pendulum using a separatrix. We design a controller that attains a homoclinic motion or a heteroclinic motion of the pendulum and the asymptotic stability of the cart by using a kind of forwarding control design. First, we derive a controller that converges to a homoclinic orbit via a Lyapunov function of the pendulum subsystem. Next, we give a nonlinear stabilizing controller via another Lyapunov function of the cart subsystem. Moreover, using the third Lyapunov function and adding a complementary control input, we guarantee that the pendulum converges to the homoclinic orbit and the cart is stabilized. Finally, the simulation and the experiment using the rapid controller prototyping system based on MATLAB/Simulink are performed to demonstrate the forward upward circling and the giant swing of the pendulum.