Tambach (2004)

T. J. Tambach, P. G. Bolhuis, and B. Smit, A molecular mechanism of hysteresis in clay swelling Angew. Chem.-Int. Edit. 43 (20), 2650 (2004) http://dx.doi.org/10.1002/anie.200353612


tam041

Feats of clay: Molecular simulations are used to study the mechanism of clay-swelling hysteresis. A free-energy barrier separating stable layered hydrates is found to be the origin of this hysteresis. The simulations are also used to predict that changing the external pressure on a clay mineral layer can induce hysteresis.

Keywords: clay minerals;computer chemistry;minerals;molecular dynamics;thermodynamics


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