Molecular Dynamics Simulations of Imogolite using LAMMPS

This talk delves into the intriguing world of imogolite, a naturally occurring aluminosilicate nanotube with well-documented synthesis methods. We will present our recent findings on the advanced computational modeling of imogolite, employing LAMMPS and the CLAYFF potential. Our study spans samples analyzed both in solution and vacuum conditions. We will compare our computational outcomes with existing experimental reports and first-principles calculations to enrich our understanding and validate our methodology. This comparative analysis will provide deeper insights into the structure and properties of imogolite nanotubes, potentially opening new horizons for its application in nanotechnology.