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Authors

Charles Pennington, Sachin Shanbhag

Title

Coarse-Grained Molecular Dynamics Simulations to Probe the Structure and Dynamics of Polystyrene grafted Silica Nanoparticles

Abstract

Before attempting to perform a potentially costly experiment, running a simulation to ascertain some of the possible outcomes becomes a sound investment. Our intent with this simulation is to build an assortment of structures using polystyrene grafted silica nanoparticles, and using those structures we seek an understanding of the dynamics involved. We attempt to solve this problem by using Lennard-Jones type interactions on the silica nanoparticles, and using Kremer-Grest-type bead-spring chains as a model for the polystyrene chains. Using these models in a markov chain monte carlo simulation we are able to gain information on the structures of many different combinations of polystyrene grafted silica nanoparticles. From these simulations also comes the information on the dynamics involved in these structures which can be used for reference in laboratory experiments in an attempt to pinpoint the possible resulting structure.