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.