Polymer Nanocomposites

We develop and use simulation tools to optimize the design of enhanced materials and devices from the nanoscale (at the molecular level). Below are some highlights from our interest areas.

Polymer Nanocomposites

Polymer nanocomposites are materials that are made of polymers for elasticity and nanoparticles for strength and/or conductivity. Potential applications are aerospace, tissue engineering, alternative energy, and conductive textiles.


  • SA Deshmukh, BJ Hanson, Q Jiang, and MA Pasquinelli, “Perspectives on the use of molecular dynamics simulations to characterize filler-matrix adhesion and nanocomposite mechanical strength”, in Interfacial and Adhesion Aspects in Polymer Nanocomposites (Wiley and Sons) (in press).
  • MA Pasquinelli, Q Jiang, and J Moo-Young, “Interfacial Characteristics of Polymer Nanocomposites via Molecular Dynamics Simulations,” Texcomp-12 Conference, 26-29 May 2015, Raleigh, NC. PDF
  • J Liu, J Moo-Young, M McInnis, MA Pasquinelli, and L Zhai, “Conjugated Polymers Assemblies on Carbon Nanotubes,” Macromolecules, 47(2), 705–712 (2014). DOI:10.1021/ma401609q
  • Q Jiang, SS Tallury, Y Qiu, MA Pasquinelli, “Molecular Dynamics Simulations of the Effect of the Volume Fraction on Unidirectional Polyimide-Carbon Nanotube Nanocomposites,” Carbon 67 440-448 (2014).  DOI:j.carbon.2013.10.016
  • Q Jiang, S Tallury, and M Pasquinelli, “Carbon Nanotube and Polyimide Interactions: A Molecular Dynamics Study,” Polymer Preprints, 53(2), 71 (2012). PDF
  • SS Tallury and MA Pasquinelli, “Modeling the interfacial phenomena of polymer-SWCNT interactions via molecular dynamics simulations,” Polymer Preprints, 52(1), 303-304 (2011). PDF
  • SS Tallury and MA Pasquinelli, “Molecular dynamics simulations of stiff backbone polymers interacting with single-walled carbon nanotubes”, J. Phys. Chem. B 114(29): 9349–9355 (2010). DOI:10.1021/jp101191j
  • SS Tallury and MA Pasquinelli, “Molecular dynamics simulations of flexible polymer chains wrapping single-walled carbon nanotubes”, J. Phys. Chem. B 114(12): 4122–4129 (2010). DOI:10.1021/jp908001d
  • SS Tallury and MA Pasquinelli, “Effect of aliphatic segment length on nylon-SWCNT interactions via molecular dynamics simulation,” Polymer Preprints 51(1), 207-208 (2010). PDF
  • MA Pasquinelli and SS Tallury, “Molecular Simulations of the Interfacial Characteristics of Polymer Nanocomposites”, Proceedings of the International Conference on Engineering and Technological Innovation, International Institute of Informatics and Systemics, 1:4 (2009). PDF
  • SS Tallury and MA Pasquinelli, “Molecular dynamics simulations of nanocomposites comprised of single walled carbon nanotubes in various polymer environments,” Polymer Preprints 50(1), 417-418 (2009). PDF

Simulation Movies