LAMMPS [Sand + PET plastics binding mechanism simulation

Hey! I am Jay. I am doing an undergraduate thesis on the potential of lahar sand and melted PET plastics as concrete material. In order to understand how the particles interact, I am tasked to run a molecular dynamics (MD) simulation. However, the literature regarding this is too limited. No one has tapped into the idea of PET in the simulation world. My main objective is to identify the binding mechanism present in the new concrete mixture. I am new to the world of computational chemistry, so a mentor would greatly help! Hope to hear from all of you soon!


I think you are looking in the wrong place. This forum is concern about the “technical” parts of using LAMMPS, not a place where you can learn how to do MD simulations. For instructions on the latter you need to discuss with your adviser. That is the person that is supposed to train you or identify a suitable tutor/mentor for you. To learn properly, you need - at least initially - in person tutoring anyway.