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The Laboratory of Multiscale Modeling from the Nanoscale

Method / Algorithm Development

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

Publications in Journals and Books

  • (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
  • H  Liu, Y Li, WE Krause, MA Pasquinelli, and OJ Rojas, “The soft-confined method for creating molecular models of amorphous polymer surfaces,” J. Phys. Chem. B 116 (5): 1570–1578 (2012).  DOI: 10.1021/jp209024r
  • 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
  • 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

Publications in Conference Proceedings and Other Sources

  • (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
  • 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.

Funding