This book focuses on the study of the interfacial water using molecular dynamics simulation and experimental sum frequency generation spectroscopy. It proposes a new definition of the free O-H groups at water-air interface and presents research on the structure and dynamics of these groups. Furthermore, it discusses the exponential decay nature of the orientation distribution of the free O-H groups of interfacial water and ascribes the origin of the down pointing free O-H groups to the presence of capillary waves on the surface. It also describes how, based on this new definition, a maximum surface H-bond density of around 200 K at ice surface was found, as the maximum results from two competing effects. Lastly, the book discusses the absorption of water molecules at the waterTiO2 interface. Providing insights into the combination of molecular dynamics simulation and experimental sum frequency generation spectroscopy, it is a valuable resource for researchers in the field.

Nominated as an outstanding Ph.D. thesis by Peking University Proposes a new definition for the subensemble of surface free O-H groups Reveals the topmost monolayer and investigates its nonhydrogen-bonded, free O-H stretch peak, exhibiting a maximum surface H-bond density around 200 K Identifies two oppositely oriented, weakly and strongly hydrogen-bonded subensembles of O-H groups at the superhydrophilic UV-irradiated TiO2 surface

Autorentext

Dr. Fujie Tang received his Ph.D. degree from Peking University. His research interests include ab initio calculation, ab initio molecular dynamics, classical molecular dynamics, dynamic and thermodynamic property analysis, interface characterizations, and the theory and simulation of sum frequency generation spectroscopy of gas phase/solid interfaces. He received "The Excellent Doctoral Dissertation" award from Peking University in 2018.

Inhalt
Introduction.- Theoretical Methods in this Thesis.- Definition of Free O-H Group at the Air-Water Interface.- Structure and Dynamics of the Ice-Air Interface.- Structure and Dynamics of Water-TiO2 Interface.- Conclusion and Perspectives.