Microscopically resolved simulations prove the existence of soft cluster crystals.
We perform extensive monomer-resolved computer simulations of suitably designed amphiphilic dendritic macromolecules over a broad range of densities, proving the existence and stability of cluster crystals formed in these systems, as predicted previously on the basis of effective pair potentials [B. M. Mladek et al., Phys. Rev. Lett. 96, 045701 (2006)]. Key properties of these crystals, such as the adjustment of their site occupancy with density and the possibility to heal defects by dendrimer migration, are confirmed on the monomer-resolved picture. At the same time, important differences from the predictions of the pair potential picture, stemming from steric crowding, arise as well, and they place an upper limit in the density for which such crystals can exist.
Faculty of Physics, University of Vienna, Boltzmanngasse 5, A-1090 Vienna, Austria.
Dominic A
DA
Lenz
Ronald
R
Blaak
Christos N
CN
Likos
Bianca M
BM
Mladek
D003198:Computer Simulation; D003460:Crystallization; D050091:Dendrimers / Q000737:chemistry*; D008956:Models, Chemical; D009010:Monte Carlo Method
D050091:Dendrimers