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Solvent structure and dynamics of acetonitrile at its liquid−vapor (LV) interface and at the acetonitrile−silica (LS) interface are studied by means of molecular dynamics simulations. We set up the interfacial system and treat the long-ranged electrostatics carefully to obtain both stable LV and LS interfaces within the same system. Single molecule (singlet) and correlated density orientational profiles and singlet and collective reorientational dynamics are reported in detail for both interfaces. At the LS interface acetonitrile forms layers. The closest sublayer is dominated by nitrogen atoms bonding to the hydrogen sites of the silica surface. The singlet molecular reorientation is strongly hindered when close to the silica surface, but at the LV interface it relaxes much faster than in the bulk. We find that antiparallel correlations between acetonitrile molecules at the LV interface are even stronger than in the bulk liquid phase. This strong antiparallel correlation disappears at the LS interface. T...

Acetonitrile on Silica Surfaces and at Its Liquid−Vapor Interface: Structural Correlations and Collective Dynamics