We need a way to initialize systems and run simulations that will help us model carbon fiber wetting. I have an mbuild function that will generate orthogonal sheets of graphene layers that we can use in the simulation volume. We'd have to make sure to adjust box sizes in a way that account for the desired density of the polymer melt (i.e. expand the box by the thickness of the fiber sheets).
We need a way to initialize systems and run simulations that will help us model carbon fiber wetting. I have an mbuild function that will generate orthogonal sheets of graphene layers that we can use in the simulation volume. We'd have to make sure to adjust box sizes in a way that account for the desired density of the polymer melt (i.e. expand the box by the thickness of the fiber sheets).