title: Molecular path control in zeolite membranes.
abstract: We report molecular simulations of diffusion in confinement showing a phenomenon that we denote as molecular path control (MPC); depending on loading, molecules follow a preferred pathway. MPC raises the important question to which extent the loading may affect the molecular trajectories in nanoporous materials. Through MPC one is able to manually adjust the ratio of the diffusivities through different types of pores, and as an application one can direct the flow of diffusing particles in membranes forward or sideward by simply adjusting the pressure, without the need for mechanical parts like valves. We show that the key ingredient of MPC is the anisotropic nature of the nanoporous material that results in a complex interplay between different diffusion paths as a function of loading. These paths may be controlled by changing the loading, either through a change in pressure or temperature.
authors.affiliation: Centre Européen de Calcul Atomique et Moleculaire, Ecole Normale Supérieure, 46 Allée d'Italie, 69007 Lyon, France. dubbelda@science.uva.nl
authors.forename: D
authors.initials: D
authors.lastname: Dubbeldam
authors.forename: E
authors.initials: E
authors.lastname: Beerdsen
authors.forename: S
authors.initials: S
authors.lastname: Calero
authors.forename: B
authors.initials: B
authors.lastname: Smit