May 05, 2022 · All MD calculations were performed using the LAMMPS package with periodic boundary conditions; the parameters of the ClayFF force field for describing all interatomic interactions in the systems were taken according to [5, 8]. The classical equations of motion were numerically integrated according to the Verlet algorithm [].. "/>

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Hence while ClayFF is typically used to study only a few layers, our ClayCG model is capable of investigating large systems (10-6 m) on simulation timescales of microseconds, and the model is available to others through the LAMMPS simulation package. We show that the representation of a.

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