Collect. Czech. Chem. Commun. 1994, 59, 803-819

A Monte Carlo Study of Insoluble Block Orientations in Swollen Cores of Multimolecular Block Copolymer Micelles

Zuzana Limpouchová and Karel Procházka

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


Conformations of tethered chains in restricted spherical volumes with an increasing radius were studied by Monte Carlo simulations. Simulations were performed on a tetrahedral lattice at relatively high densities of the occupied lattice sites. A simultaneous self-avoiding walk of all tethered chains creates the starting conformations of the multi-chain system which are futher equilibrated by a modified algorithm similar to that of Siepmann and Frenkel. In this paper, only a geometric excluded volume effect of segments is considered. Selectively chosen series of data for changing numbers of chains, N, their lengths, L, and radii of the sphere, R, give information on the system behavior under various conditions. In this part of our systematic study of tethered chains in constrained volumes, we present angular distribution functions of the end-to-end, end-to-gravity center distances, etc. for system studied in previous paper. The second class of studied conformational characteristics are the distributions of projections of the end-to-end vectors into the selected directions (i.e. the radial direction and the direction of the first-to-second polymer segment connection).