This thesis presents a series of experimental techniques based on scanning probe microscopy, which make it possible access the degree of freedom of protons both in real and energy space. These novel techniques and methods allow direct visualization of the concerted quantum tunneling of protons within the hydrogen-bonded network and quantification of the quantum component of a single hydrogen bond at a water–solid interface for the first time. Furthermore, the thesis demonstrates that the anharmonic quantum fluctuations of hydrogen nuclei further weaken the weak hydrogen bonds and strengthen the strong ones. However, this trend was reversed when the hydrogen bond coupled to the local environment. These pioneering findings substantially advance our understanding of the quantum nature of H bonds at the molecular level.

“China’s e-Science Blue Book 2020” has been jointly compiled by the Chinese Academy of Sciences, Cyberspace Administration of China, Ministry of Education of the PRC, Ministry of Science and Technology of the PRC, China Association for Science and Technology, Chinese Academy of Social Sciences, National Natural Science Foundation of China and the Chinese Academy of Agricultural Sciences. It was focusing on the new situation, new progress and new achievements of China's e-Scientific in the past two years. During the “13th Five-Year Plan” period, Chinese scholars make full use of advanced information technology to carry out scientific research work, and have achieved a series of major scientific and technological achievements. This book has collected 28 research reports about China’s e-Science application in the past two years to introduce the application in the frontier research of science and technology, the progress of e-Science in major projects and the achievements of informatization in interdisciplinary. As such it provides a valuable reference resource for researchers and students in this area and promotes further e-Science research.

This thesis highlights the study into the structures and dynamics of interfacial water, which is a cutting edge issue in condensed matter physics. Using the first principles calculation, classical molecular dynamics simulation and the simulation of atomic force microscopy (AFM), combined with the experimental results of AFM, the book systematically studies interfacial water at the atomic scale, especially the structure and growth mechanism of two-dimensional ice on hydrophobic Au (111) surface, the structure and the interconversion of the Eigen/Zundel hydrated proton on the Au(111) and Pt(111) surfaces, the microstructure and the hydration effect of the diffusion of ion hydrates on NaCl surface. This book displays the atomic scale information about the interaction between water and surface, and achieves many innovative results. Furthermore, the research methods included in this book can be further extended to study the more complex interfacial systems.

Encyclopedia of Interfacial Chemistry: Surface Science and Electrochemistry, Seven Volume Set summarizes current, fundamental knowledge of interfacial chemistry, bringing readers the latest developments in the field. As the chemical and physical properties and processes at solid and liquid interfaces are the scientific basis of so many technologies which enhance our lives and create new opportunities, its important to highlight how these technologies enable the design and optimization of functional materials for heterogeneous and electro-catalysts in food production, pollution control, energy conversion and storage, medical applications requiring biocompatibility, drug delivery, and more. This book provides an interdisciplinary view that lies at the intersection of these fields. Presents fundamental knowledge of interfacial chemistry, surface science and electrochemistry and provides cutting-edge research from academics and practitioners across various fields and global regions

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.

Prepared for the Office of Science and Technology Policy and the National Science Foundation, these briefings examine areas important to the progress of U.S. science and technology: the science of interfaces and thin films, decision making and problem solving, protein structure and biological function, and the prevention and treatment of viral diseases.

Abstract: Here, interface-specific nonlinear optical spectroscopies, conventional vibrational sum frequency generation (VSFG) and heterodyne-detected vibrational sum frequency generation (HD-VSFG), are employed to probe interfacial water molecules at the molecular level. HD-VSFG spectroscopy allows for direct interrogation of the average orientation of the transition dipole moment of interfacial water molecules that is intrinsically contained in the sign of the second-order nonlinear susceptibility, X(2). The water organization and ion distributions at air/aqueous interfaces of inorganic salt solutions are inferred from Im X(2) spectra obtained by HD-VSFG spectroscopy.