Molecular dynamics Molecular dynamics simulations Density functional theory article Liquids Titanium dioxide chemistry Continuum mechanics Hydrophilicity Nanopores Periodic boundary conditions Phase interfaces Quantum theory Solvents molecular dynamics Capillary condensation Condensation Dynamics Electronic structure Filling Hydrophilic pores Quantum Theory Solid-liquid interfaces TiO water Adsorption Binding Sites Calculations Car-Parrinello molecular dynamics simulations Computer simulation