Diffusion of polymer chains in porous media. A Monte Carlo study

In order to determine the structure and the dynamical properties of branched polymers in a random environment an idealized model was developed and studied by means of the Monte Carlo method. All atomic details were suppressed and the chain was represented as a sequence of identical beads. The model chains were star-branched with three arms of equal length. The chains were embedded to a simple cubic lattice and the polymer systems were confined between two parallel surfaces. The confining surfaces were attractive for polymer segments. A set of irregular obstacles was also introduced into the slit which can be viewed as a model of porous media. A Metropolis sampling algorithm employing local changes of chain conformation was used to sample the conformational space. It was shown that the mean dimensions of the chain depend strongly on the strength of surfaceʹs attraction and the concentration of obstacles. It was found that the size of the chains scales with the exponent close to the 2-dimensional case rather than to the 3-dimensional system. The long-time (diffusion) dynamic properties of the system were studied. The differences in the mobility of chains depending on the confinement, on the filling of the slit and on the internal macromolecular architectures were shown and discussed. The possible mechanism of chainʹs motion was shown: during the migration of the chain in the obstacles dense environment it can be trapped in the region of local lower density of obstacles (a ‘cavity’) and after some time it can leave the place moving into another cavity.