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Structural Properties And Surface Area of Clay Minerals
In this note, we compare computed structural properties of clay minerals with experimental data, wherever such data is available. Calculated properties include cell parameters, atomic positions (in particular H positions) and internal surface areas.
We employ molecular dynamics (MD) simulations as implemented in MedeA-LAMMPS to relax atomic positions and cell parameters of bulk clay minerals and clay pores.
Characterization of clay pores can be performed by means of molecular simulation, reproducing the experimental methods that are largely used for this purpose, such as BET surface area calculation with nitrogen adsorption at 77 K.