A-density 1 Acid-base equilibria 1 Atomic coordinate 1 Car-Parrinello molecular dynamics simulations 1 Car-Parrinello simulation 1 Computational costs 1 Constant of motion 1 Continuum mechanics 1 Continuum model 1 Continuum solvents 1 Density functional theory 1 Dielectric functions 1 Dielectric medium 1 Dynamics 1 Electronic density 1 Electronic structure 1 Electronic structure calculations 1 Experimental research 1 First-principles 1 Interfacial region 1 Kohn-Sham potential 1 Liquids 1 Molecular dynamics 1 Molecular dynamics simulations 1 Molecular mechanism 1 Multigrid methods 1 Periodic boundary conditions 1 Phase interfaces 1 Plane-wave basis set 1 Poisson equation 1