262800 Recent Developments in Modeling the Dynamic Behavior of Confined Fluids

Monday, October 29, 2012: 12:30 PM
405 (Convention Center )
John Edison and Peter A. Monson, Chemical Engineering, University of Massachusetts, Amherst, MA

Recently we have developed a dynamic mean field theory (DMFT) that describes the dynamics of adsorption and desorption of fluids in mesoporous materials. The theory predicts the evolution of the density distribution of the fluid in the porous material after a step change in the bulk pressure or chemical potential. An important feature of DMFT is that it is fully consistent with the mean field density functional theory (DFT) description of the thermodynamics. In addition the nucleation mechanisms in phase transitions of confined fluids are emergent features of the calculations. For instance the theory describes the nucleation of capillary condenssation by liquid bridging. In this presentation we describe applications of DMFT to several systems. For pore networks we study the influence of pore connectivity upon uptake and desorption dynamics. Studies of adsorption/desorption dynamics of mixtures show the nature of the equilibration of the composition distribution in the system. We also show how DMFT can be used to study of nonequilibrium steady states encountered in membrane transport.

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