Structures and Dynamics of Interfacial Water: Input from Theoretical Vibrational Sum-frequency Spectroscopy

by Fujie Tang

Overview

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.

Product Details

ISBN-13:	9789811389641
Publisher:	Springer Nature Singapore
Publication date:	06/22/2019
Series:	Springer Theses
Edition description:	1st ed. 2019
Pages:	93
Product dimensions:	6.10(w) x 9.25(h) x (d)

About the Author

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.

Table of Contents

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.