Papers by Author: Andrzej Sikorski

Abstract: Properties of macromolecules confined in a narrow slit, pore or capillary are important due to of their practical importance. Theoretical treatment of such systems is also interesting because the introduction of confinement has an impact on most properties of polymer chains and it gained a longstanding attention. In order to determine the properties of such systems coarse-grained models of confined polymers were designed where macromolecules were represented by united atoms. Lattice approximation was also often introduced. Different macromolecular architectures were studied: linear, cyclic and star-branched chains. Computer simulation techniques (the variants of the Monet Carlo method like the Metropolis algorithm and the Replica Exchange method as well as Molecular Dynamics and Brownian Dynamics methods) applied for studies of such models were reviewed and evaluated. The structure of the polymer film and the dynamic properties were mainly presented and discussed. The influence of the width of the slit, the temperature and the force field on the dimension and the structure of chains were studied. It was shown that a moderate confinement stabilizes folded chains while a strong confinement does not.

Abstract: Simple lattice model of polymer systems was developed and studied using the Monte Carlo method. The model chains were star-branched with f = 3 arms and rings. The number of polymer segments in a chain was varied up to 800. The chains were built on a simple cubic lattice with the excluded volume interactions only (the athermal system). The polymers were confined between two parallel impenetrable walls with a set of irregular obstacles what can be treated as porous media. A Metropolis-like sampling algorithm employing local changes of chain conformation was used. The dynamic properties of the model system were studied. The differences in the mobility of chains with different internal architectures were shown and discussed. The possible mechanisms of motions were presented.