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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)
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)
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)
Molecular dynamics simulation was employed to investigate the diffusion behaviors of water molecules within a (5,5) carbon nanocoil (CNC) at different tensile strains, the length and coil diameter of CNC are 22 and 6.83 A ˚ ´ , respectively. Condensed-phase, optimized molecular potentials for atomistic simulation studies were employed to model the(More)
Dissipative particle dynamics (DPD), a mesoscopic simulation approach, is used to investigate the effect of volume fraction of polyethylene (PE) and poly(l-lactide) (PLLA) on the structural property of the immiscible PE/PLLA/carbon nanotube in a system. In this work, the interaction parameter in DPD simulation, related to the Flory-Huggins interaction(More)
The adsorption and dissociation of NH(3) on the clean and hydroxylated TiO(2) rutile (110) surfaces have been investigated by the first-principles calculations. The monodentate adsorbates such as H(3)N-Ti(a), H(2)N-Ti(a), N-Ti(a), H(2)N-O(a), HN-O(a), N-O(a) and H-O(a), as well as the bidentate adsorbate, Ti-N-Ti(a) can be formed on the clean surface. It is(More)
The effect of uni-axial strain on the electronic properties of (8,0) zigzag and (5,5) armchair boron nitride nanotubes (BNNT) is addressed by density functional theory calculation. The stress-strain profiles indicate that these two BNNTS of differing types display very similar mechanical properties, but there are variations in HOMO-LUMO gaps at different(More)