Diffusivity of isobutane

T. J.H. Vlugt, C. Dellago, and B. Smit (2000) Diffusion of Isobutane in Silicalite studied by Transition Path Sampling. J. Chem. Phys., 113, p. 8791... 

Diffusion of Isobutane in Silicalite studied by Transition Path Sampling ... 

In chapter 6, we study the diffusion of isobutane in Silicalite. At low pressures, isobutane is preferentially adsorbed at the intersections of Silicalite. As there is a large free energy barrier between two intersections, the jump of an isobutane molecule to a nearby intersection will be a rare event. Therefore, we cannot use conventional Molecular Dynamics (MD) to compute the jump rate (and therefore also the diffusion coefficient). To compute the diffusion coefficient, we have used transition path sampling. In these simulations, we generate an ensemble of MD tra-... 

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