Water : Basic Science

This book highlights the fundamentals for understanding the essential problems and latest progresses in basic water science. Water is the most abundant, fundamental and important matter in nature. Arguably it is also the material that human beings study the most but misunderstand the most. Compared with the environmental science and engineering research activities on water resources, water pollution and water usage closely related to social problems at the macro level, basic scientific research on water at the molecular level has just emerged, the impact of which is not fully recognized yet. This book is devoted to introducing some important advances in the field of basic water science in past decades, with a particular emphasis on recent results on water and the interactions between water and solid surfaces at the molecular level. Starting from introducing concepts and popular theoretical and experimental methods for basic water research, this book mainly focuses on the atomic composition, electronic structure, and physicochemical properties of water molecules, water clusters and water layers (including surface water layers and water surface layers), rules for water adsorption on metals, oxides, and other typical solid surfaces such as salt, as well as the microscopic processes and mechanisms of water diffusion, wetting, decomposition and phase transformations under a variety of conditions. It is a good reference book for students and researchers in water-related science. Contents 1 Forewords 2 Understanding the Structure and Function of Water at the Molecular Scale 2.1 Magical Watery World 2.2 Water at the Molecular Scale 2.2.1 Water Molecule 2.2.2 Hydrogen Bond 2.2.3 Understanding Water at the Molecular Scale 2.3 Water on the Surface References 3 Theoretical Approaches 3.1 A Brief History of Basic Water Research and Common Theoretical Methods 3.2 Classical Models of Water 3.3 First-Principles Calculations and Density Functional Theory 3.3.1 Density Functional Theory 3.3.2 Approximate Forms of Exchange–Correlation Functionals: Local Density Approximation and Generalized Gradient Approximation 3.3.3 Pseudopotential Methods 3.3.4 Self-Consistent Calculations 3.3.5 Structural Optimization 3.3.6 Van Der Waals Interactions 3.4 Molecular Dynamics Simulations 3.4.1 Verlet Algorithm 3.4.2 Nose Thermostat 3.4.3 Vibrational Spectra Obtained from Molecular Dynamics Simulations 3.4.4 First-Principles Molecular Dynamics 3.4.5 Path Integral Molecular Dynamics 3.4.6 Combination of Molecular Dynamics and Electron Dynamics 3.4.7 Current Problems References 4 Experimental Methods 4.1 Introduction to Experimental Methods of Basic Water Research 4.2 High Vacuum Surface Energy Spectrum Analysis 4.3 Scanning Probe Techniques for Microscopic Characterization 4.4 Femtosecond Laser Detection 4.5 Non-Linear Optical Techniques 4.6 Synchrotron Radiation and Neutron Scattering References 5 Water Molecules, Small Clusters and Bulk Water 5.1 First-Principles Calculations of Free Water Molecule and Water Dimers 5.1.1 The Magic of Density Functional Theory: Accurately Predicting the Structure of Water Molecules 5.1.2 Molecular Structure of Water Dimers 5.1.3 Vibrational Spectra of Water Molecule and Dimer 5.2 From Water Dimer to Water-Water Interaction Model Potentials 5.3 A New Water-Water Two-Body Interaction Model 5.4 Experimental Measurements of Water Cluster Structures 5.5 Structure of Bulk Water References 6 Experimental Studies of Water-Surface Interactions 6.1 Individual Water Molecules and Small Clusters on the Surface 6.2 Rosette and Chain Structure of Surface Water 6.3 Monolayer and Multilayer Structure of Water on the Surface 6.4 Structure of Surface Water at Ambient Conditions References 7 Water Adsorption on Pt(111) Surfaces 7.1 Adsorption of Individual Water Molecules and Small Clusters of Water 7.1.1 Adsorption of Individual Water Molecules 7.1.2 Adsorption of Small Clusters of Water Molecules 7.2 One-Dimensional Water Chains at Surface Steps 7.3 Double and Multilayer Adsorption of Water 7.4 Vibrational Identification of Water Structures on Surfaces References 8 Water Adsorption on Metal Surfaces 8.1 Adsorption of Water on Ru, Pd, Au, and Other Metal Surfaces 8.1.1 Adsorption of Individual Water Molecules 8.1.2 Adsorption of Water Bilayers 8.2 Water Adsorption on Open Metal Surfaces 8.2.1 Adsorption of Individual Water Molecules on the Cu(110) Surface 8.2.2 Adsorption of Water Bilayers 8.3 The Nature of Water-Metal Substrate Interactions: An Electronic Prospective 8.4 Surface-Induced Hydrogen Bond Enhancement? 8.5 Microscopic Criteria for Surface Wetting 8.6 Vibration, Transformation, Decomposition, and Diffusion of Water Structures on Surfaces 8.6.1 Vibrations of Water on the Surface 8.6.2 Transformation of the Water Structure on the Surface 8.6.3 Proton Transport at the Surface 8.6.4 Water Decomposition on Ru(0001)? 8.6.5 Diffusion of Water on a Surface 8.7 Water Splitting Induced by Plasmon 8.7.1 Plasmon-Induced Water Splitting on Au/TiO2 Nanoparticles 8.7.2 Plasmon-Induced Water Splitting on Ag-Alloyed Pt Single-Atom Catalysts References 9 Water Adsorption on Non-metallic Surfaces 9.1 Water Adsorption on Simple Oxide Surfaces 9.2 Water Structures on Silica Surfaces 9.3 Water Adsorption on Graphite/Graphene Surfaces 9.3.1 Interaction of Water Molecules and Benzene 9.3.2 Interaction of Water Molecules with Graphene 9.3.3 Interaction of the Water Layers with Graphene 9.4 Water Splitting on Metal-Free Photocatalysts 9.4.1 TiO2 Catalyzes Water Splitting 9.4.2 Photocatalytic Water Splitting on g-C3N4 9.5 Proton Transport Through Graphdiyne Membrane References 10 Macroscopic and Microscopic Pictures of Surface Wetting 10.1 Wetting Phenomena in Nature 10.2 Classical Wetting Models 10.3 Wetting Mechanism at the Atomic Scale 10.4 Practical Applications of Surface Wetting References 11 Hydrated Ions on Surfaces 11.1 Two-Dimensional Hydration Shell of K Ion on the Surface 11.2 Vibration Identification of Two-Dimensional Hydration Shell 11.3 Different Structures and Dynamics of K, Na Ion Hydration Shell References 12 Microscopic Processes of Salt Dissolution and Nucleation 12.1 Adsorption of Water on Salt Surface 12.1.1 Adsorption of Single Water Molecule 12.1.2 Adsorption of Water Clusters 12.1.3 Adsorption of Water Monolayers and Multilayers 12.2 Microscopic Images of Salt Dissolution 12.2.1 Distribution of Water Around Salt Nanograins 12.2.2 Sequence of Dissolved Ions 12.2.3 Trajectory Orientation of Dissolution and Force Analysis of Ions 12.2.4 Hydration Shell and Dynamic Properties of Dissolved Ions 12.3 Salt Crystallization Processes at the Solid–liquid Interface 12.3.1 Critical Size of Crystal Nuclei 12.3.2 Deposition Properties of Solute Ions 12.3.3 Stable Water Network at the Interface 12.3.4 Temperature Dependence References 13 Ice Surface and Its Ordering 13.1 Structure of Ice 13.2 Surface Ordering of Ice 13.3 Structural Phase Transition of Hydrogen Orientation on Ice Surface 13.4 Vacancies on Ice Surface 13.5 Adsorption on Ice Surface References 14 Quantum Behaviors of H in Water 14.1 Quantum Behaviors in Bulk Water 14.2 Quantum Behaviors in Confined Water 14.3 Quantization Diffusion of Water Dimers on Surface 14.4 Quantum Properties of Surface Hydrogen Bonds References 15 Phase Transitions of Water Under Surface Confinements 15.1 Phase Transitions of Water in Nanotubes 15.2 Phase Transitions of Water Monolayers 15.3 Pressure-Induced Phase Transition of Water References 16 Summary and Prospect