Collect. Czech. Chem. Commun. 1995, 60, 736-750

A Monte Carlo Study of Copolymer Chain Conformations in Dilute Solutions in Good and Selective Solvents

Tereza Vrbová, Zuzana Limpouchová and Karel Procházka

Department of Physical and Macromolecular Chemistry, Charles University, 128 40 Prague 2, Czech Republic


Conformations of symmetric diblock copolymers AB in dilute solutions in good and selective solvents were studied by Monte Carlo simulations on a simple cubic lattice. Individual chain conformations were created by the self-avoiding walk algorithm. A modified thermal equilibration of the system based on the Metropolis acceptance criteria for energies of the system and the Rosenbluth weights of chain conformations was applied. Interactions of the nearest neighbours (r = l), where l is the lattice distance, and interactions for r = sqrt(2l) and r = sqrt(3l) were considered. Various structural characteristics of the whole copolymer chain and individual blocks A, B were obtained in the course of computer simulations. It was found that a moderate contraction of the worse soluble block B and a certain segregation of blocks occurs in dilute solutions in selective solvents for the block A, however neither that contraction, nor the segregation of blocks are extensive.