Structures and Dynamics of Interfacial Water
Input from Theoretical Vibrational Sum-frequency Spectroscopy
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Beschreibung
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.
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.
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
Autor*in
Fujie Tang
Themen in »Structures and Dynamics of Interfacial Water«
Sum-frequency Generation Spectroscopy Molecular Dynamic Simulation Free O-H Groups H-bond density Ice-Air Interface Water-TiO2 Interface