Properties of Mixed-Matrix Composites predicted by Molecular Dynamics and Dissipative particle Dynamics

Mixed-matrix composite materials are a class of nanocomposites that contain a rigid, inorganic chemical species within a polymer matrix. The addition of the inorganic species necessarily affects the structure, morphology and other properties of the original polymeric material. These type of systems have been studied before using modeling techniques including systems similar to ours1,2. Here we study a Polydimethylsiloxane(PDMS)/Polyimid copolymer blended with polyhedral oligomeric silsesquioxanes (POSS) with atomisic molecular dynamics simulations and Dissipative Particle Dynamics3. The results of the atomistic simulations are used to parametrize the DPD simulations.

We study the phase separation behaviour of the composite in equilibrium and under shear conditions and determine the relative complex storage and loss modulus dependent on shear rate and loading.

References:

1) Striolo, A., McCabe, C., Cummings, P. T., J. Chem. Phys. 2006, 125, 104904.

2) Yani, Y. and Lamm, M. H., Polymer 2009, Vol. 50, 1324-1332

3) Groot, R. D. and Warren, P. B. , J. Chem. Phys. 107, 4423 (1997)