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Abstract: A soft particle model for diblock AB copolymer melts is proposed. Eachmolecule is mapped onto two soft spheres built by Gaussian A- and B-monomerdistributions. An approximate analytical expression for the joint distributionfunction for the distance between both spheres and their radii of gyration isderived, which determines the entropic contribution to the intramolecular freeenergy. Adding a mean-field expression for the intermolecular interactions, weobtain the total free energy of the system. Based on this free energy, MonteCarlo simulations are carried out to study the kinetics of microphase orderingin the bulk and its effect on molecular diffusion. This is followed by ananalysis of thin films with emphasis on pattern transfer from walls with aperiodic structure. It is shown that the level of coarse graining in the softparticle model is suitable to describe structural and kinetic properties ofcopolymers on mesoscopic scales.



Autor: F. Eurich, A. Karatchentsev, J. Baschnagel, W. Dieterich, P. Maass

Fuente: https://arxiv.org/







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