Molecular dynamics Dynamical characteristics Hydrogen bonds Pore wall Silica Acetonitrile DFT DINAMICA MOLECULAR Equimolar mixtures Hydrogen Hydrophobicity MOLECULAR DYNAMICS Molecular dynamics simulations Nanopores PROTON TRANSFER QM-MM REACTIVE SYSTEMS SISTEMAS REACTIVOS SOLVATACION SOLVATION Silanol groups Silica pores TRANSFERENCIA DE PROTON Trimethylsilyl groups Bulk-like Carbon nanotubes Dispersive forces Dynamics Functionalized silica Hydrophilicity