Nonequilibrium Monte Carlo simulation of lattice block copolymer chains subject to oscillatory shear flow

• Published in: The Journal of chemical physics Vol. 122; no. 16; p. 164901
• Main Authors: Ji, Shichen, Ding, Jiandong
• Format: Journal Article
• Language: English
• Published: United States 22.04.2005
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/1.1884595

This paper has extended nonequilibrium Monte Carlo (MC) approach to simulate oscillatory shear flow in a lattice block copolymer system. Phase transition and associated rheological behaviors of multiple self-avoiding chains have been investigated. Stress tensor has been obtained based upon sampled configuration distribution functions. At low temperatures, micellar structures have been observed and the underlying frequency-dependent rheological properties exhibit different initial slopes. The simulation outputs are consistent with the experimental observations in literature. Chain deformation during oscillatory shear flow has also been revealed. Although MC simulation cannot account for hydrodynamic interaction, the highlight of our simulation approach is that it can, at small computing cost, investigate polymer chains simultaneously at different spatial scales, i.e., macroscopic rheological behaviors, mesoscopic self-assembled structures, and microscopic chain configurations.