Journal of Physical Chemistry 99: 16810-16813(1995)

Proposed Experimental Probe of the Liquid/Liquid Interface Structure: Molecular Dynamics of Charge Transfer at the Water/Octanol Interface

Ilan Benjamin and David Michael

Department of Chemistry, University of California, Santa Cruz, California 95064

One of the major unsolved problems in the physical electrochemistry of liquid/liquid systems is the microscopic structure of the interfacial region. We propose that a picosecond time-dependent fluorescence following an excitation of amphiphilic solutes adsorbed at the interface could be used to probe the width of the interface. We examine the feasibility of this by a molecular dynamics computer simulation of solvation dynamics at the water/octanol interface. We show that the time-dependent solvent response is very sensitive to the location of the probe at the normal interface -- the signature of a molecularly sharp interface. Simulation of the solvent response in a more diffuse interface shows a decreased dependence of the response on the location of the probe.