(580c) Integrated Theory and Simulation Approach for Studying Polymer Functionalized Nanoparticles In Polymer Nanocomposites

In the area of polymer nanocomposites there is significant interest in creating materials with controlled spatial arrangement of nanoparticles in a polymer matrix. By functionalizing or grafting polymers on to nanoparticle surfaces one can tailor the inter-particle interactions and control the assembly/dispersion of the particles in the polymer matrix. Systematically tuning the various molecular-level parameters, such as the graft and matrix polymers’ composition, chemistry, molecular weight and grafting in order to understand their effect on the phase behavior of the functionalized nanoparticles involves spanning a large parameter space, a task best suited for theory and simulations. We have developed an integrated approach involving self-consistent Polymer Reference Interaction Site Model (PRISM) theory- Monte Carlo simulations to study polymer functionalized nanoparticles in an explicit polymer matrix. [1] The main advantage of this self-consistent  PRISM-MC approach is that a) it is faster than pure MC simulations, especially in a system as computationally intensive as polymer grafted particles embedded in a dense polymeric solution, and b) it avoids some of the approximations of pure PRISM theory. In this talk I will present briefly the details of the method, and its use for studying copolymer functionalized nanoparticles [1] and homopolymer functionalized particles with polydispersity in graft length [2] embedded in polymer matrix.

1. N. Nair and A. Jayaraman ,'Self-Consistent PRISM Theory-Monte Carlo Simulation Studies of Potential of Mean Force between Functionalized Nanoparticles in a Homopolymer Matrix'  Macromolecules 43 (19), pp 8251–8263  (2010)
2. N. Nair, N. Wentzel and A. Jayaraman ,'Effect of Bidispersity in Grafted Chain Length on Grafted Chain Conformations and Potential of Mean Force between Polymer Grafted Nanoparticles in a Homopolymer Matrix'   J. Chem Phys  in press  (2011)