Stability of K-montmorillonite hydrates: Hybrid MC simulations

Abstract

NPzzT and MuPzzT simulations of K-montmorillonite hydrates were performed employing hybrid Monte Carlo simulations. Two condition sets were studied, P=1 atm and T= 300 K (ground level conditions), and P=600 atm and T= 394 K; this last condition mimics a burial depth close to 4 km. For these conditions, swelling curves as a function of the reservoir water vapor pressure were built. We found the single layer K-montmorillonite hydrate stable for high vapor pressures for both, burial and ground level conditions. A simple explanation for this high stability is given.