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1 Computational Methods in Science and Technology

1 2015

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Computer Simulation of Cyclic Polymers in Disordered Media

Kuriata A., Sikorski A.

Computational Methods in Science and Technology

2015

Vol. 21, No. 1

21--27

In order to determine the structure and dynamical properties of cyclic polymers (rings) in a random environment we developed and studied an idealized model. All atomic details were suppressed, chains were represented as a sequence of identical beads and were embedded to a simple cubic lattice. A set of obstacles was also randomly introduced into the system and it can be viewed as a model of porous media. A Monte Carlo sampling algorithm using local changes of chain conformation was used to sample the conformational space. It was shown that the mean dimensions of the chain changed with the concentration of obstacles but these changes were non-monotonic. The long-time (diffusion) dynamic properties of the system were also studied. The differences in the mobility of chains depending on the obstacle density were shown and discussed.