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Monte Carlo simulation is used to study the dynamical crossover from singlefile diffusion to normal diffusion in fluids confined to narrow channels. Weshow that the long time diffusion coefficients for a series of systemsinvolving hard and soft interaction potentials can be described in terms of ahopping time that measures the time it takes for a particle to escape the cageformed by its neighbors in the pore. Free energy barriers for the particlehopping process are calculated and used to show that transition state theoryeffectively describes the hopping time for all the systems studied, over arange of pore diameters. Our work suggests that the combination of hoppingtimes and transition state theory offers a useful and general framework todescribe the dynamics of these highly confined fluids.

A Transition State Theory for Calculating Hopping Times and Diffusion in Highly Confined Fluids