Physics Seminar: Dr Alexey Lyulin

Computational Physics Group

Date: Wednesday 15th of March 2017, 14:00.
Location: JBL0C05 (Joseph Banks Laboratories).

‘Coarse-grained molecular dynamics simulations of structure and mechanics of filled elastomers’

by Alexey V. Lyulin,
Theory of Polymers and Soft Matter, Department of Applied Physics, Eindhoven University of Technology, Eindhoven, The Netherlands.

Abstract:
Polymer nanocomposites are materials with an abundant of industrial applications. The mechanical properties of elastomer-based nanocomposites, with inorganic nanoparticles dispersed in the polymer matrix, depend drastically on the interactions between the polymer matrix and the nanofillers. The fundamental problem is the experimentally observed significant loss of the composite’s rigidity appears upon shear, or the so-called Payne effect [1].

Using LAMMPS molecular-dynamics (MD) software package we performed [2-3] constant temperature–constant pressure (NPT) simulations of coarse-grained, amorphous polymer melt consisting of non-entangled bead-spring polymer chains, both cross-linked and non-crosslinked, and confined between two crystalline or amorphous walls, mimicking the inorganic filler surfaces, see Fig. 1a…

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