Figure 4: Molecular simulations of FF nanotubes growth.

Two data sets were utilized, one with and one without monomer-level conformational restraints towards the crystal conformer. (a) The remaining concentration of soluble monomers at equilibrium as a function of temperature. Error bars indicate the variation between the third and fourth quarters of the total simulation length. The critical concentration is indicated as a reference. (b) Rate of monomer turnover at the O (fast) and N (slow) interfaces as a function of temperature. (c) Schematic view of an initial configuration for simulations. The periodic cylinder is shown in bronze. The central layer and molecules protruding from the cylinder are frozen throughout. (d) Final simulation snapshot of a part of the O interface for the restrained case. Molecules found initially in the soluble phase (green) have adsorbed in-registry to the top layer at the O end (red). (e) Axial density profiles of carboxyl (left y axes) and amino (right y axes) groups for the restrained case. Vertical dashed lines indicate the most prominent peak positions expected for a systematic continuation of the crystal. The schematic crystalline structure depicts the crystal orientation.