Structures and Dynamics of Interfacial Water

Input from Theoretical Vibrational Sum-frequency Spectroscopy

Fujie Tang (Autor)

Buch | Hardcover

93 Seiten

2019 | 1st ed. 2019
Springer Verlag, Singapore
978-981-13-8964-1 (ISBN)

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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.

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.

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.

Erscheinungsdatum	21.07.2019
Reihe/Serie	Springer Theses
Zusatzinfo	XVII, 93 p.
Verlagsort	Singapore
Sprache	englisch
Maße	155 x 235 mm
Themenwelt	Naturwissenschaften ► Physik / Astronomie ► Atom- / Kern- / Molekularphysik
	Naturwissenschaften ► Physik / Astronomie ► Festkörperphysik
	Naturwissenschaften ► Physik / Astronomie ► Thermodynamik
Schlagworte	Free O-H Groups • H-bond density • Ice-Air Interface • Molecular Dynamic Simulation • Sum-frequency Generation Spectroscopy • Water-TiO2 Interface
ISBN-10	981-13-8964-0 / 9811389640
ISBN-13	978-981-13-8964-1 / 9789811389641
Zustand	Neuware