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1 2021

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Computer Simulation of the Dynamic Behavior of Double Polymer Brush-Solvent Systems

Hałagan K., Banaszak M., Jung J., Polanowski P., Sikorski A.

Computational Methods in Science and Technology

2021

Vol. 27, No. 4

141--149

Opposing polymer brush systems were investigated by computer simulations. In a coarse-grained model, chains were restricted to a face-centered cubic lattice with the excluded volume interactions only. The macromolecules were grafted onto two parallel impenetrable surfaces. The dynamic properties of these systems were studied by means of Monte Carlo simulations. The Dynamic Lattice Liquid model and a highly efficient parallel machine ARUZ were employed, which enabled studying large systems at long time scales. The influence of the surface grating density on the system dynamic was shown and discussed. It was demonstrated that the self-diffusion coefficient of solvent depended strongly on the grafting density.