Overview
- 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
Part of the book series: Springer Theses (Springer Theses)
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Table of contents (7 chapters)
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Front Matter
Keywords
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.
Authors and Affiliations
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.
Bibliographic Information
Book Title: Structures and Dynamics of Interfacial Water
Book Subtitle: Input from Theoretical Vibrational Sum-frequency Spectroscopy
Authors: Fujie Tang
Series Title: Springer Theses
DOI: https://doi.org/10.1007/978-981-13-8965-8
Publisher: Springer Singapore
eBook Packages: Physics and Astronomy, Physics and Astronomy (R0)
Copyright Information: Springer Nature Singapore Pte Ltd. 2019
Hardcover ISBN: 978-981-13-8964-1Published: 01 July 2019
Softcover ISBN: 978-981-13-8967-2Published: 14 August 2020
eBook ISBN: 978-981-13-8965-8Published: 20 June 2019
Series ISSN: 2190-5053
Series E-ISSN: 2190-5061
Edition Number: 1
Number of Pages: XVII, 93
Topics: Atomic/Molecular Structure and Spectra, Soft and Granular Matter, Complex Fluids and Microfluidics, Numerical and Computational Physics, Simulation, Spectroscopy and Microscopy, Surface and Interface Science, Thin Films