Monte Carlo study of the self-assembly of achiral bolaform amphiphiles into helical nanofibers.
It is shown by coarse-grained off-lattice Monte Carlo simulations that a geometrically induced frustration of the parallel arrangement of rigid achiral bolaform amphiphiles can cause chirality in self-assembled nanostructures. The amphiphilic molecules are represented as rigid linear chains of 8 equally sized hydrophobic spheres (tail) and a hydrophilic sphere (head) at each end. The hydrophilic and hydrophobic spheres differ in size. A very simple interaction scheme consisting of only hard-core repulsion between all spheres and square-well attraction between hydrophobic spheres is sufficient for self-assembly into helical fibers for molecules with head/tail diameter ratios ranging from 1.3 to 1.8.
Wahab
M
M
TU Bergakademie Freiberg, Institute of Physical Chemistry, Leipziger Strasse 29, Freiberg, Saxonia 09599, Germany. mirco.wahab@chemie.tu-freiberg.de
Schiller
P
P
Schmidt
R
R
Mögel
H-J
HJ