In this talk, I will present our recent work using molecular simulations and liquid state theory aimed at understanding effects of non-linear polymer architecture on structure and thermodynamics within polymer solutions and nanocomposites. In the first part of my talk, I will describe how we use Polymer Reference Interaction Site Model (PRISM) theory and molecular dynamics (MD) simulations to study polymer grafted nanoparticles in polymer matrix specifically to understand how graft/comb polymer functionalization impacts the grafted layer and the effective interactions of functionalized nanoparticles in the polymer matrix. In the next part of my talk, I will present our PRISM-MD results showing the impact of cyclic and bottle-brush architectures in polymer solutions on the effective Flory-Huggins Chi parameter in the case of homopolymer solutions (ongoing work) and the micellization behavior in the case of copolymer solutions.

PRISM theory and molecular simulations studies linking polymer architecture to structure and thermodynamics in polymer nanocomposites and polymer solutions

255th National Meeting (2018)

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