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Chapter 9

Non-equilibrium Thermodynamics Applied to Adsorption

The transport of mass and heat in adsorbed phases inside porous crystals and on their external surfaces is investigated by using molecular dynamics simulations of n-butane on silicalite-1 in combination with non-equilibrium thermodynamics. There are large surface resistivities to heat and mass transfer, and the heat of transfer is of the same order of magnitude as the adsorption enthalpy. Two distinct non-isothermal kinetic regimes can be distinguished; a first one dominated by surface diffusion and a second much slower one, where diffusion is nearly balanced by thermal diffusion inside the crystal. Experimental implications of this are discussed.

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16 Oct 2015
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