All the CG-MD simulations have been performed with the GROMACS (2016 series) software, using the md leap frog integrator with a time step of 20 fs. The fibers have been constructed starting from 80 initially extended (1) and ( ) monomers perfectly stacked, grazing the terminal BTA cores along the main fibre axis to effectively model via periodic boundary conditions the bulk of infinite fibers. After that, the simulation boxes have been filled with standard water MARTINI beads in the case of fiber (2) or with MARTINI octane in the other cases to solvate the fibers, which have been equilibrated via classical CG-MD simulations in NPT conditions (constant N: number of particles, P: pressure and T: temperature). After equilibration, production runs have been conducted long enough to sample the internal fiber dynamics in each case (20 µs for fiber (2), 2 µs for fiber (1) and