Shin-Pon Ju

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Molecular dynamic simulation is used to investigate the adsorption mechanism of water molecules surrounding Au nanoparticles with different sizes. Our results show that the adsorption mechanism of the water molecules in the first water shell will be influenced by the size of the Au nanoparticle. For the larger Au nanoparticles, the hydrogen bonding of water(More)
Dissipative particle dynamics (DPD), a mesoscopic simulation approach, has been used to investigate the chain length effect on the structural property of the immiscible polyethylene (PE)/poly(L-lactide) (PLLA) polymer in a polymer blend and in a system with their diblock copolymer. In this work, the interaction parameter in DPD simulation, related to the(More)
We have elucidated the mechanism of CO oxidation catalyzed by gold nanoparticles through first-principle density-functional theory (DFT) calculations. Calculations on selected model show that the low-coordinated Au atoms of the Au(29) nanoparticle carry slightly negative charges, which enhance the O(2) binding energy compared with the corresponding bulk(More)
A spin-polarized density functional theory calculation was carried out to study the adsorption of NH(x) species (x = 1-3) on a TiO2 anatase (101) surface with and without hydroxyl groups by using first-principles calculations. It was found that the present hydroxyl group has the effect of significantly enhancing the adsorption of monodentate adsorbates(More)
The interactions and reduction mechanisms of O2 molecule on the fully oxidized and reduced CeO2 surface were studied using periodic density functional theory calculations implementing on-site Coulomb interactions (DFT + U) consideration. The adsorbed O2 species on the oxidized CeO2 surface were characterized by physisorption. Their adsorption energies and(More)
Mechanical properties of ultrathin zinc oxide (ZnO) nanowires of about 0.7-1.1 nm width and in the unbuckled wurtzite (WZ) phase have been carried out by molecular dynamics simulation. As the width of the nanowire decreases, Young's modulus, stress-strain behavior, and yielding stress all increase. In addition, the yielding strength and Young's modulus of(More)
Dissipative particle dynamics (DPD), a mesoscopic simulation approach, has been used to investigate the effect of the arrangement of the microstructure and the effect of the volume fraction on the structural properties of the immiscible polyethylene (PE)/poly(L-lactide) (PLLA) polymer in the triblock copolymer system. In this work, the interaction parameter(More)
The mechanisms of the reaction of the diazocarbene radical (CNN) with the NO have been investigated by ab initio molecular orbital in conjunction with variational TST and RRKM calculations. The potential energy surface (PES) was calculated by the high-level CCSD(T)/aug-cc-PVQZ//B3LYP/6-311++G(3df,2p) method. From the calculated potential energy surface, we(More)
The molecular dynamics approach was employed to study the structural characteristics at the interface of water/poly(methyl methacrylate) (PMMA), water/poly(methacrylic acid) (PMAA), and poly(2-aminoethylmethacrylamide) (PAEMA). It is found that the water on the PMAA surface shows a significant increase in the density at the interface, with a greater number(More)