| 报告题目 | Nuclear quantum effects on the water-air interface |
| 报告人 | Dr.Yuki Nagata |
| 报告人单位 | Project lead, Surface Spectroscopy Theory Group Max-Planck Institute for Polymer Research, Mainz, Germany |
| 报告时间 | 2013-01-23 |
| 报告地点 | 合肥微尺度物质科学国家实验室9004会议室 |
| 主办单位 | 合肥微尺度物质科学国家实验室 |
| 报告介绍 | Abstract:
Using combined theoretical and experimental approaches, we demonstrate that the bond orientation of water at the water-vapor interface depends markedly on the water isotope (H-D) composition. While the interfacial water structures of H2O and D2O are indistinguishable, the intramolecular symmetry breaking in HDO is directly reflected at the surface: the OD bonds preferably orient down towards the bulk water, whereas the OH bond tends to orient up into the vapor phase. Path integral molecular dynamics simulations show good agreement with surface-specific sum-frequency generation (SFG) spectroscopy results, revealing that the distinct interfacial bond orientations originate from nuclear quantum effects. The enhanced localization of the heavier D atom leads to stronger hydrogen bonds, giving rise to OD bonds pointing down into the bulk. |
