Computational Study of Polymer Grafted Nanoparticles Cross-linked by Labile Bonds

S M, Athira and Iyer, Balaji V S (2018) Computational Study of Polymer Grafted Nanoparticles Cross-linked by Labile Bonds. Masters thesis, Indian Institute of Technology Hyderabad.

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Abstract

Functionalized polymer grafted nanoparticles (PGNs) cross-linked via labile bonds are known to form polymer-particle hybrid networks [1]. The mechanical properties of such PGN networks are expected to depend both on repulsive-cohesive and bond-scale interactions between pair PGNs. The interactions in turn depend on physical parameters like number of grafted polymer arms (f), bond energy (U), solvent quality (χ) and length of grafted polymer arms (N). A systematic study of the effect of these parameters on pair interactions between PGNs is essential for better understanding of network properties. Here, we investigate, via computer simulations, one such aspect of PGN pair interactions viz. the number of bonds (Nb) formed between two interacting spherical PGNs at equilibrium. The simulations are based on a multi-component model that allows for variation of parameters, f, U, χ and N. Using the results from simulation we construct state diagrams for bond formation between PGNs as a function of number of grafted arms (f) for varying bond energy (U), solvent quality (χ) and chain length (N). We infer from the state diagrams that the number of bonds formed between PGNs at equilibrium (Nbeq): (1) decreases with increase in number of grafted polymer arms, (2) increases with bond energy, (3) increases for good solvent condition compared to athermal and leads to excessive bond formation and jamming at theta condition and (4) remains unaltered with change in length of grafted polymer arms.

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