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Simulation of silica nanoparticle in 20mer chains of Polysioprene(PI)

Rohit Ghanta
Department of Chemical & Biomolecular Engineering, University of Tennessee

This page shows visualizations of the 100 chains of United Atom Polysioprene arranging on silica nanoparticle surface.

Polyisoprene chains are built using United Atom model where each molecule has both carbons and hydrogens. Silica nanoparticle is introduced in the polymer chains matrix. We can see that the chains moving towards the nanoparticle and then arranging themselves on the silica. This shows strong adsorption of polymer towards silica.j

Interactive Structures

Color Legend:

  • reddish brown = Carbon
  • yellow = Silica
  • red brown = Oxygen
  • white = Hydrogen


1.Li, W., Jana, P.K., Behbahani, A.F., Kritikos, G., Schneider, L., Polińska, P., Burkhart, C., Harmandaris, V.A., Müller, M. and Doxastakis, M., 2021. Dynamics of Long Entangled Polyisoprene Melts via Multiscale Modeling. Macromolecules, 54(18), pp.8693-8713.

2.Li, W., Bacova, P., Behbahani, A.F., Burkhart, C., Polinska, P., Harmandaris, V. and Doxastakis, M., 2021. Tailoring Interfacial Properties in Polymer–Silica Nanocomposites via Surface Modification: An Atomistic Simulation Study. ACS Applied Polymer Materials, 3(5), pp.2576-2587.

posted: May 2022.
updated: May 2022.