A multi-scale study on adsorption induced deformation of hybrid porous materials

Abstract eng:
In this paper, the coupled effect between adsorption and deformation of hybrid porous materials are studied with the help of a multi- scale model. The Grand Canonical Monte Carlo (GCMC) [I] and Molecular Dynamic (MD) [2] simulations are employed to characterize the micro-pores. On the other hand, the meso-pores are modelled by the Derjaguin—Broekhoff-de Boer (DBdB) theory. Then the macroscopic properties of the material are modelled using the Dependent Domain Theory (DDT). The result shows that strong coupling effect between adsorption and deformation exists in the hybrid porous materials and it has significant influence on the macroscopic behaviour of the materials.

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