A5026195965- Zeolite Catalysis and Synthesis
- Catalytic Processes in Materials Science
- Membrane Separation and Gas Transport
- Semiconductor materials and devices
- Advanced Chemical Physics Studies
- Fuel Cells and Related Materials
- Luminescence Properties of Advanced Materials
- Catalysis and Oxidation Reactions
- Electrocatalysts for Energy Conversion
- Conducting polymers and applications
- Membrane Separation Technologies
- ZnO doping and properties
- Phase Equilibria and Thermodynamics
- Lubricants and Their Additives
- Carbon Dioxide Capture Technologies
- Ammonia Synthesis and Nitrogen Reduction
- Membrane-based Ion Separation Techniques
- Advanced Battery Materials and Technologies
- Mesoporous Materials and Catalysis
- Advanced Battery Technologies Research
- Advancements in Battery Materials
- Advanced Photocatalysis Techniques
- Solid-state spectroscopy and crystallography
- Silicon Nanostructures and Photoluminescence
- Metal and Thin Film Mechanics
Kogakuin University
2016-2025
Advanced Engineering (Czechia)
2017-2024
Faculty (United Kingdom)
2017
Engineering (Italy)
2017
Nitobe Memorial Nakano General Hospital
2017
Seigakuin University
2014
Tohoku University
2000-2013
The University of Tokyo
2000-2009
Kyushu University
2009
Association of Super-Advanced Electronics
2008
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,...
A novel red emitting, Ce<sup>3+</sup>-activated Sr<sub>3</sub>Sc<sub>4</sub>O<sub>9</sub> phosphor were discovered, and its luminescent properties investigated.
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...
An extended nonequilibrium molecular dynamics technique has been developed to investigate the transport properties of pressure-driven fluid flow in thin nanoporous membranes. Our simulation allows permeation liquids through membranes while keeping a constant driving pressure using fluctuating walls. The argon liquid state was simulated on applying an external difference 2.4x10(6) Pa slitlike and cylindrical pores. volume flux velocity distribution membrane pores were examined as function...
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...
Zwitterionic methacrylate polymers with either choline phosphate (CP) (poly(MCP)) or phosphorylcholine (PC) (poly(MPC)) side groups were analyzed to characterize the bound hydration water molecules as nonfreezing (NFW), intermediate (IW), free (FW). This characterization was carried out by differential scanning calorimetry (DSC) of polymer/water systems, and enthalpy changes cold crystallization melting determined. The electron pair orientation CP is opposite that PC, former binds alkyl...
Zinc phosphate glass is considered to be the main constituent of tribofilms generated under boundary lubrication with zinc dialkyldithiophosphate (ZDDP), a well-known antiwear additive. The reaction occurring during friction between glasses and steel native iron oxide layer investigated by both an experimental approach Molecular Dynamics simulations (MD). importance this “tribochemical” in general ZDDP process discussed.
Adsorption of bovine serum albumin (BSA) on poly(vinylidene fluoride) (PVDF) surfaces in an aqueous environment was investigated the presence and absence excess ions using molecular dynamics simulations. The adsorption process involved diffusion protein to surface dehydration surface-protein interactions, followed by denaturation. Although BSA PVDF observed ions, denaturation not during simulation (1 μs). Basic acidic amino acids were found be directly interacting with surface. Simulation a...
The two-dimensional interlayer space of layered materials has been highlighted due to their adsorption property, whose nanostructure in the water-immersed state is scarcely understood by experiment. Recent developments molecular simulation have enabled researchers investigate structure, but water content necessary for accurate modeling. In present study, we proposed a theoretical method estimate saturated and selectivity trichlorophenol phenol montmorillonite modified with...
The application of strain to yttria-stabilized zirconia (YSZ), which can be realized by sandwiching a thin YSZ film epitaxially between layers material with larger lattice constants, is proposed as means enhance oxygen ion mobility. possible mechanism such an enhancement was investigated molecular dynamics using CeO2–YSZ superlattice. calculated diffusion coefficient ions in the superlattice some 1.7 times higher than alone due decreased activation barrier from structure.