Furthermore, nanotubes and a nanotube bundle with length ∼50 nm (∼3650-6000 and ∼16000 molecules, respectively) were constructed and solvated in rectangular boxes. The C8S3 nanotubes were constructed by creating 2D-lattices from an initial unit cell and, then, rolling the lattices into cylindrical shapes . The initial unit cell was obtained from the crystal structure of a cyanine dye with the same aromatic core as the C8S3 molecule , and the original molecules were replaced with C8S3 molecules at CG level. Using the same protocol, a nanotube bundle was designed by placing C8S3 nanotubes in close distance (∼9 nm between the centre of each nanotube) and removing the parts of the outer wall that were within the area of the bundle and at the cross section of each nanotube. Details for the arrangement and the dimensions of the nanotubes are reported in Table of the Supplementary Information.