Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 137, Issue 18, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4765369
Keywords
-
Funding
- NSF ERC Structural Organic Particulate Systems
- Region Ile-de-France via a Blaise Pascal International Research Chair
Ask authors/readers for more resources
Breathing transitions represent recently discovered adsorption-induced structural transformations between large-pore and narrow-pore conformations in bi-stable metal-organic frameworks such as MIL-53. We present a multiscale physical mechanism of the dynamics of breathing transitions. We show that due to interplay between host framework elasticity and guest molecule adsorption, these transformations on the crystal level occur via layer-by-layer shear. We construct a simple Hamiltonian that describes the physics of host-host and host-guest interactions on the level of unit cells and reduces to one effective dimension due to the long-range elastic cell-cell interactions. We then use this Hamiltonian in Monte Carlo simulations of adsorption-desorption cycles to study how the behavior of unit cells is linked to the transition mechanism at the crystal level through three key physical parameters: the transition energy barrier, the cell-cell elastic coupling, and the system size. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4765369]
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available