Molecular dynamic simulation is utilized to investigate the adsorption mechanism of water molecules surrounding Au nanoparticle of different sizes. We selected 13, 55, 147 atoms icosahedral gold nanopartilce in our model and their diameter are 7.92Å, 13.2Å, 18.5Å, respectively. We calculated density profile of water molecules and found that there were two adsorption layers out of the surface of gold nanoparticles. We also calculated average number of hydrogen bonds per water . It is higer in the adsorption layer than in bulk water region and we found that the direction of hydrogen bonds are numerously parallel with gold surface in the adsorption layer. We also claculated orientational order parameter for water molecules and explore the difference of the tetrahedral structure of the water molecules between the adsorption layer and bulk water region. Besides, we compared of cases of different gold sizes.
| Identifer | oai:union.ndltd.org:NSYSU/oai:NSYSU:etd-0909107-061114 |
| Date | 09 September 2007 |
| Creators | Chang, Chia-wei |
| Contributors | Ju, Shin-Pon, Lin, Che-Hsin, Liao, Ming-Liang, Young, Tai-Fa, Chang, Jee-Gong |
| Publisher | NSYSU |
| Source Sets | NSYSU Electronic Thesis and Dissertation Archive |
| Language | Cholon |
| Detected Language | English |
| Type | text |
| Format | application/pdf |
| Source | http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0909107-061114 |
| Rights | not_available, Copyright information available at source archive |
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