报告时间：2013年1月24日（星期四）下午14:00

报告地点：分子反应动力学楼三楼会议室

报告人：Yuki Nagata

Max-Planck Institute for Polymer Research

报告人简介：

Aug. 2011 -

Project Leader of Surface Spectroscopy Theory Group, Max-Planck Institute for Polymer Research, Mainz, Germany

Jul. 2009 - Jun. 2011

NIH postdoctral researcher, Department of Chemistry, University of California, Irvine, California, USA (Supervisor: Prof. Shaul Mukamel)

Apr. 2007 - Mar. 2010

Research Scientist, Department of Scientific Computing (GVC/S), BASF SE, Ludwigshafen, Germany

Apr. 2004 - Mar. 2007

ph D student, Department of Chemistry, Graduate School of Science, Kyoto University, Kyoto, Japan (Supervisor: Prof. Yoshitaka Tanimura)

报告摘要：

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.

报告联系人：1107组 李欢欢（9659）