Structures and Dynamics of Interfacial Water [electronic resource] : Input from Theoretical Vibrational Sum-frequency Spectroscopy /
Tang, Fujie.author.
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.
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.
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.
Atomic structure  .
Molecular structure .
Amorphous substances.
Complex fluids.
Physics.
Spectroscopy.
Microscopy.
Surfaces (Physics).
Interfaces (Physical sciences).
Thin films.
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.