Software / Algorithm Development

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.

Software / Algorithm Development

We are developing software tools for investigating the microstructure of polymer-based materials.


  • (Invited) MA Pasquinelli and YG Yingling,“Molecular dynamics simulations of bio-nano interactions” in Molecular Modeling and Its Role in Advancing Nanotechnology, Encyclopedia of Nanotechnology, (Springer), pp.1454-1463 (2012). PDF
  • SA Thakur and MA Pasquinelli, “Adapting Visual-Analytical Tools for the Exploration of Structural and Dynamical Features of Polymer Conformations ” Macromolecular Theory and Simulation, 20(4): 286-298 (2011). DOI:10.1002/mats.201000086
  • (Invited) MA Pasquinelli and SA Thakur, “Visual-Analytical Exploration of the Microstructure of Polymer-Based Nanomaterials”, DARPA Geometric Representation Integrated Dataspace (GRID), (August 2010). PDF
  • SA Thakur, SS Tallury, MA Pasquinelli, and TM Rhyne, “Visualization of the Molecular Dynamics of Polymers and Carbon Nanotubes,” in Advances in Visual Computing pp. 129-139, Springer Berlin / Heidelberg (2009). DOI:10.1007/978-3-642-10520-3_12
  • S Thakur, S Tallury, and MA Pasquinelli.  “Exploration of Polymer Conformational Similarities in Polymer-Carbon Nanotube Interfaces.” IEEE SoutheastCon-Proceedings, 320-323 (2010).  DOI: 10.1109/SECON.2010.5453860.


Renaissance Computing Insitute