© 2019

Structures and Dynamics of Interfacial Water

Input from Theoretical Vibrational Sum-frequency Spectroscopy


Part of the Springer Theses book series (Springer Theses)

Table of contents

About this book


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 water–TiO2 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.


Sum-frequency Generation Spectroscopy Molecular Dynamic Simulation Free O-H Groups H-bond density Ice-Air Interface Water-TiO2 Interface

Authors and affiliations

  1. 1.International Center for Quantum Materials, School of PhysicsPeking UniversityBeijingChina

About the authors

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. 

Bibliographic information