Hybrid Monte Carlo Simulations Combined with a Phase Mixture Model to Predict the Structural Transitions of a Porous Metal−Organic Framework Material upon Adsorption of Guest Molecules

Aziz Ghoufi (1) , Guillaume Maurin (2)

1 IPR - Institut de Physique de Rennes
2 ICGM ICMMM - Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier

Domaines: Chimie-Physique [physics.chem-ph]

Aziz Ghoufi, Guillaume Maurin. Hybrid Monte Carlo Simulations Combined with a Phase Mixture Model to Predict the Structural Transitions of a Porous Metal−Organic Framework Material upon Adsorption of Guest Molecules. Journal of Physical Chemistry C, 2010, 114 (14), pp.6496. ⟨10.1021/jp911484g⟩. ⟨hal-00474409⟩