Titanium dioxide Molecular dynamics Density functional theory Periodic boundary conditions Phase interfaces Solid-liquid interfaces TiO Car-Parrinello molecular dynamics simulations Dielectric functions Molecular dynamics simulations A-density Acid-base equilibria Atomic coordinate Car-Parrinello simulation Computational costs Constant of motion Continuum mechanics Continuum model Continuum solvents Dielectric medium Dynamics Electronic density Electronic structure Electronic structure calculations Experimental research First-principles Interfacial region Kohn-Sham potential Liquids Molecular mechanism