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Journal of Electroanalytical Chemistry, Vol.450, No.2, 335-345, 1998
Molecular dynamics simulation of the water vertical bar nitrobenzene interface
The structure and dynamics of the neat water\nitrobenzene liquid\liquid interface are studied at 300 K using molecular dynamics computer simulations. The water is modeled using the flexible SPC potential, and the nitrobenzene is modeled using an empirically determined nitrobenzene potential energy function. Although nitrobenzene is a polar liquid with a large dielectric constant, the structure of the interface is similar to other water\non-polar organic liquid interfaces. Among the main structural features we describe are an enhancement of interfacial water hydrogen bonds, the specific orientation of water dipoles and nitrobenzene molecules, and a rough surface that is locally sharp. Surface roughness is also characterized dynamically. The dynamics of molecular reorientation are shown to be only mildly modified at the interface. The effect due to the polarizable many-body potential energy functions of both liquids is investigated and is found to affect only mildly the above results.
Keywords:LIQUID-LIQUID INTERFACE;IMMISCIBLE ELECTROLYTE-SOLUTIONS;REFLECTION 2ND-HARMONIC GENERATION;2ND HARMONIC-GENERATION;AQUEOUS-SOLUTION;VAPOR INTERFACE;DOUBLE-LAYER;ORIENTATION;MODELS