Localized bond networks

When a crystalline solid melts to a liquid, the regularity of the lattice is lost, but some local order may be retained. For example, in crystalline ice, each O atom is surrounded by four other O atoms linked by hydrogen bonds. In liquid water, the hydrogen bond network is partially retained, at least instantaneously, but long-range order is lost as the individual molecules are free to move about. Liquids with weaker intermolecular interactions are even more chaotic. 

Both the experimental and theoretical studies indicate that the interactions between acetic acid and water molecules are more competitive in dilute aqueous solution. However to our knowledge, the specific interactions between acetic acid and water molecules are still not well understood, especially in such as the nature of hydrogen bonding, the bonds networking, the rule in architecture of larger hydration compounds, deprotonation of acetic acid in solution, stability of the hydrated proton, the local structure of its aqueous solution, and so on. In the present work, we have performed ab initio calculations on multi-hydrates (rich water hydration compounds) of acetic acid, and ab initio Car-Parrinello molecular dynamics (CPMD) [20] simulations on acetic acid monomer and water system (at dilute aqueous solution condition) to find something helpful for interpreting the nature of acetic acid aqueous solution. 

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