Hydrogen Bond (O:H-O) Lagrangian Mechanics: Asymmetric Pairing Oscillators

Water is the source of all lives. It is our most familiar matter, which keeps theparamount importance in the natural, geochemical sciences, bioscience, and other area.It has been decades that people started the research of water ice, however, the deeperthe research goes, the more anomalies appear. The common used water structuralmodels are rigid and non-polarizable, excluding the asymmetric relaxation and thelone electron pair polarization which might be the core of the hydrogen bond. Inaddition, the long-range potentials are usually adopted by the existing water models,taking no consideration of the short-range interactions in the hydrogen bond.Therefore, developing a suitable hydrogen bond and probing the internal short-rangepotential filed is a challenging and meaningful work.This thesis describes the development and application of a model of asymmetric,pairing oscillators for the hydrogen bond (O:H-O) in water and ice and a method ofsolving hydrogen bond asymmetric, local, and short-range potentials. The successesof the model and method are verified by unifying the size, separation, structure order,and mass density of molecules packing in water ice and by mapping the localpotentials of hydrogen bond in water ice under various conditions, which have longbeen historical challenges. The following summarizes the progresses:(i) An extension of the Ice Rule of Pauling results in an ideal tetrahedral blockthat contains two H2O molecules and four identical hydrogen bond (O:H-O). Packingof the building blocks by tetrahedral rule results in the statistic-mean structure ofwater ice, which unifies the molecular size, molecular separation, and mass density ofwater and ice. With any one of the size, separation, and mass density, one is able toknow the values of rest parameters.(ii) The hydrogen bond forms a pair of asymmetric, pairing, oscillators withultra-short-range interactions, whose cooperative relaxation in length and energy andthe associated bonding electron entrapment and nonbonding electron polarizationdiscriminate water ice from other usual materials in the physical anomalies.(iii) Lagrangian solution to the O:H-O bond vibration enables the mapping of thelocal potentials with the measured length and vibration frequency of the O:H and theH-O bond as input.(iv) Consistency between theory and measurements revealed the following:(a) O:H and H-O parts relax in the same direction by different amounts. The contractionof the O-H bond causes the elongation of the O:H bond, and vice versa.(b) Coulombrepulsion between the lone and shared electron pairs forms the key to the unusualperformance of water and ice.(c) Cooling of ice shares the same effect ofcompression on the potential variation and O:H-O bond cooperative relaxation, whichshortens and stiffens the O:H bond and lengthens and softens the H-O covalent bond.(d) Coordination number reduction effects oppositely to cooling and compression,which shortens and stiffens the H-O bond and lengthens and softens the O:H bond,resulting the supersolid phase that are elastic, hydrophobic, thermally stable andlow-density, presenting at surface, clusters, and ultra-thin films.