Unusual structural properties of polymers confined in a nanocylinder

Structural properties of polymers confined in nanocylinders are investigated by Monte Carlo simulation, which is successfully used to consider the conformational property of constrained polymers. The conformational properties of the polymers close to the walls exhibit different features. The density profiles of polymers are enhanced near the wall of the nanocylinder, which shows that the packing densities differ near the wall and far from the wall. The highest densities near the wall of the nanocylinder decrease with increasing radius of the nanocylinder. Furthermore, the density excess is not only near the wall of the nanocylinder, but also shifts to the center of the nanocylinder at lower temperatures. The radius of gyration and the bond length of polymers in the nanocylinder show that the polymer chains tend to extend along the axis of the nanocylinder in highly confined nanocylinder and contract at lower temperature. Our results are very helpful in understanding the packing induced physical behaviors of polymers in nanocylinders, such as glass transition, crystallization, etc. (paper)