It was noted that, when benzene molecules diffused through the metal organic framework MOF-5, they accumulated in pockets. Molecular dynamics simulations revealed that correlated lattice motion increased this binding. Only when the lattice dynamics were considered in the simulation, could the experimental diffusion constants be reproduced.

Molecular Dynamics Simulation of Benzene Diffusion in MOF-5: Importance of Lattice Dynamics. Amirjalayer, S., Tafipolsky, M., Schmid, R.: Angewandte Chemie, 2007, 46[3], 463-6