A5101653504- Catalytic Processes in Materials Science
- Fuel Cells and Related Materials
- Advanced Chemical Physics Studies
- Electrocatalysts for Energy Conversion
- Lubricants and Their Additives
- Catalysis and Oxidation Reactions
- Semiconductor materials and devices
- Metal and Thin Film Mechanics
- Luminescence Properties of Advanced Materials
- Radiation Detection and Scintillator Technologies
- Advanced Photocatalysis Techniques
- Advancements in Solid Oxide Fuel Cells
- Electron and X-Ray Spectroscopy Techniques
- Diamond and Carbon-based Materials Research
- Plasma Diagnostics and Applications
- TiO2 Photocatalysis and Solar Cells
- Ammonia Synthesis and Nitrogen Reduction
- Machine Learning in Materials Science
- Molecular Junctions and Nanostructures
- Ion-surface interactions and analysis
- Force Microscopy Techniques and Applications
- Quantum Dots Synthesis And Properties
- Zeolite Catalysis and Synthesis
- Advanced Materials Characterization Techniques
- Silicon Nanostructures and Photoluminescence
Shizuoka Children's Hospital
2023
Tohoku University
2011-2021
The University of Tokyo
1962-2021
University of the Ryukyus
2019
Hatch (Canada)
2008-2017
Yokosuka Kyosai Hospital
2014
Kyushu University
2009
Ritsumeikan University
2003
National Archives and Records Administration
2003
University of Kansas
1998
In this work, we theoretically investigated the friction mechanism of hexagonal MoS2 (a well-known lamellar compound) using a computational chemistry method. First, determined several parameters for molecular dynamics simulations via accurate quantum calculations and MoS2−xOx structures were successfully reproduced. We also show that simulated Raman spectrum peak shift on X-ray diffraction patterns in good agreement with those experiment. The atomic interactions between sheets studied by...
In this work, the friction anisotropy of hexagonal MoS2 (a well-known lamellar compound) was theoretically investigated. A molecular dynamics method adopted to study dynamical two-layered sheets at atomistic level. Rotational disorder depicted by rotating one layer and changed from 0° 60°, in 5° intervals. The superimposed structures with misfit angle 60° are commensurate, others incommensurate. Friction simulated applying an external pressure a sliding speed model. During simulation,...
Mean forces and interaction grand potentials between calcium–silicate–hydrate particles.
The friction reduction mechanisms of diamond-like carbon (DLC) and H- or F-terminated DLC films were investigated using molecular dynamics (MD) tight-binding quantum chemistry (TBQC) calculations. Atomistic-scale both the surface-terminated model in which unsaturated bonds on their surface terminated with H F atoms by MD. showed lower than that H-terminated because stronger repulsive Coulombic force between at surfaces. On other hand, strong van der Waals interaction acting interface was...
The hydrogen spillover mechanism has earned intensive interest in the past decades because it plays a vital role emerging technologies for reduction of NOx automobile exhausts. Hydrogen arises hydrogen-catalyzed reactions on supported metal catalyst. In present study, we applied quantum chemical molecular dynamics (QCMD) to investigate process Pt/γ-Al2O3 catalyst surface first time. direct observation dissociative adsorption and diffusion were successfully investigated. atom gas phase...
Nanoconfined water exhibits peculiar properties with respect to the bulk that plays a crucial role in damage processes affecting concrete sustainability. We employed molecular simulation techniques investigate physical calcium–silicate–hydrate nanopores and compare them water. considered systems opened isolated from environment characterize effect of density fluid order, respectively. Under freezing conditions, we found most disruptive cement paste arises hydraulic pressure. Upon heating,...
Ceria has attracted intensive interest in the past decade because of its vital role emerging technologies for exhaust gas purification automobiles. In this study, we have investigated process conversion CO to CO2 via creation an oxygen vacancy on ceria surface. The study was conducted using a new ultra accelerated quantum chemical molecular dynamics method. Through simulation, demonstrated that high-energy colliding molecule is adsorbed ceria, pulling up O atom from surface form molecule....
Polyzwitterions (PZs), such as carboxybetaine and phosphobetaine polymers, show remarkable suppression of protein adsorption have potentially widespread application bioengineering materials. We that free energy profiles, from molecular dynamics simulations in explicit water, for hydrophilic hydrophobic amino acids approaching a PZ monomer, provide thermodynamic insights into adsorption. The predicted profiles almost no energetically stable points, regardless the type residue. In contrast,...
Our newly developed our original multi-scale simulator was applied to dye-sensitized solar cells (DSSC) investigate the effect of complex porous structure a TiO 2 electrode on cell performance. We simulated current–voltage ( I – V ) characteristics for various models structures DSSCs including cis -di(thiocyanato)-bis(2,2'-bipyridyl-4,4'-dicarboxylic acid)-ruthenium(II) (N3 dye). The short-circuit current density increased with decreasing porosity, overlap ratio, and particle diameter. A...
A three-dimensional (3-D) pore network model of polymer electrolyte membrane fuel cell (PEMFC) is presented in order to evaluate the effect size and effective diffusion coefficient random porous media. The pseudo cathode catalyst layer (CCL) consists pores a distribution carbon supported platinum (Pt/C) electrolytes, which were generated on computer by means Monte Carlo method. In this study, we utilized 3-D meso-scale CCL, investigated tortuosity pores, connectivity. Knudsen can be...
Dynamics of the CO oxidation NO reduction reaction on thin MgO (100) supported Pd clusters has been studied by quantum chemical molecular dynamics (QCMD). Chemical changes, change adsorption states, and structural changes were investigated. We observed that occurs molecularly, whereas first molecularly cluster, but it is then dissociatively adsorbed cluster after interacting with CO. Oxygen atoms resulting from dissociation react form CO2 desorbs remaining N atom diffuses in lattice cluster....
Joubert syndrome and related disorders (JSRD) are rare intractable diseases characterized by delayed psychomotor development, hypotonia and/or ataxia, abnormal respiratory eye movements. Cerebellar vermis agenesis molar tooth signs distinct on cerebral magnetic resonance imaging (MRI). Children with JSRD present including intellectual disability emotional or behavioral problems. Rehabilitation treatments provided to promote development. However, limited reports evidence exist rehabilitation...
Membrane fouling phenomena, which can be certainly promoted by the adsorption of biomolecules such as proteins and polysaccharides, have been one major challenges in membrane separation. Surface modification has recently become a promising approach to suppressing fouling. In this study, conduct computational design an optimal surface modifier, simple strategy applied, where local affinities between amino acid residue repeating unit candidate material are evaluated, calculating free energy...
We investigated the decomposition reaction mechanism of a molybdenum dithiocarbamate (MoDTC) molecule using computational chemistry methods: density functional theory and hybrid quantum chemical/classical molecular dynamics methods. The results showed that linkage isomerization MoDTC preferentially takes place than its direct reaction. During simulation, isomer was observed subsequently bond weakening Mo-O also in polyalphaolefine phase. From these results, we proposed new pathway molecule:...