Atomic modelling of crystal/complex fluid/crystal contacts-Part II. Simulating AFM tests via the GenMol code for investigating the impact of CO2 storage on kaolinite/brine/kaolinite adhesion

作者：Pepe G^*; Dweik J; Jouanna P; Gouze P; Andreani M; Luquot L

来源：Journal of Crystal Growth, 2010, 312(22): 3308-3315.

DOI：10.1016/j.jcrysgro.2010.08.012

• Computer simulation
• Interfaces
• Mineral

GenMol (TM) code is used to simulate Atomic Force Microscopy (AFM) tests at a kaolinite/brine/kaolinite contact, the confined fluid in sub-nanometre interspaces being in equilibrium with an external multi-species solution. The attraction/repulsion effort, i.e. the derivative versus the interspace aperture h of the interaction energy between both kaolinite faces, is computed versus the variable composition of the confined fluid (see for the method Part I of this work). Two external solutions are tested. Solution Si is a neutral brine (pH=7.5) leading to a possible attraction for apertures lower than 7 angstrom. Solution S2 is an acidified brine (pH=3.2) leading to repulsion whatever may be the aperture h. These two AFM simulations prove the existence of a critical pH value (3.2 < pH(crit) < 7.5) of the external solution, below which the acidification of a natural brine in a CO2 confinement inhibits adhesion between kaolinite aggregates.

• 出版日期2010-11-1