TY - JOUR
T1 - Density profile and polymer configurations for a polymer melt in a regular array of nanotubes
AU - Peixoto, Tiago P.
AU - Drossel, Barbara
PY - 2011/7
Y1 - 2011/7
N2 - By using two generic polymer models, namely self-consistent field theory and bond-fluctuation Monte-Carlo simulations, we investigate numerically the properties of a polymer melt in a hexagonal array of nanotubes as a function of the polymer length, the interaction with the nanotubes and the compressibility or average density. The combined effect of the attractive interaction with the nanotube walls, the entropy decrease due to the impenetrability of the walls and the hexagonal arrangement of the nanotubes with varying gap size in between them leads to a wide array of possible density profiles and polymer configurations as a function of the model parameters. Even in the case of the Monte-Carlo simulations, where the contact interaction affects only the first layer of monomers, the effect of the wall can nevertheless be felt throughout the entire melt at intermediate temperatures.
AB - By using two generic polymer models, namely self-consistent field theory and bond-fluctuation Monte-Carlo simulations, we investigate numerically the properties of a polymer melt in a hexagonal array of nanotubes as a function of the polymer length, the interaction with the nanotubes and the compressibility or average density. The combined effect of the attractive interaction with the nanotube walls, the entropy decrease due to the impenetrability of the walls and the hexagonal arrangement of the nanotubes with varying gap size in between them leads to a wide array of possible density profiles and polymer configurations as a function of the model parameters. Even in the case of the Monte-Carlo simulations, where the contact interaction affects only the first layer of monomers, the effect of the wall can nevertheless be felt throughout the entire melt at intermediate temperatures.
UR - http://www.scopus.com/inward/record.url?scp=79960856436&partnerID=8YFLogxK
U2 - 10.1088/1367-2630/13/7/073030
DO - 10.1088/1367-2630/13/7/073030
M3 - Article
AN - SCOPUS:79960856436
SN - 1367-2630
VL - 13
JO - New Journal of Physics
JF - New Journal of Physics
M1 - 073030
ER -