Projects

We are using 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, and conductive textiles.

Publications:
  • 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: Flexible Polymers    Rigid Polymers


Surface Sorption of Organic and Polymer Molecules
The adsorption of molecules to polymer surfaces impact their physical characteristics, which can be utilized to develop protective coatings, cleaning materials, and lubricants.

Publications:
  • X Liu, F He, C Salas, MA Pasquinelli, J Genzer, and OJ Rojas,  “Experimental and computational study of the effect of alcohols on the solution and adsorption properties of a nonionic symmetric triblock copolymer,” J. Phys. Chem. B 116 (4): 1289–1298 (2012).  DOI: 10.1021/jp207190c
  • H  Liu, Y Li, WE Krause, MA Pasquinelli, and OJ Rojas,* “Mesoscopic simulations of the phase behavior of aqueous EO19PE29EO19 confined and sheared by hydrophobic and hydrophilic surfaces,” ACS Appl. Mater. Interfaces 4 (1): 87–95 (2012). DOI: 10.1021/am200917h  


Characterization of Polymer and Fiber Materials
We are investigating the physical chemical properties of polymer materials, particularly as a function of features such as confinement, processing conditions, or its local environment. We are also focusing on developing structure-property relationships for the interface of multi-component fibers.

Publications:
  • 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
  • N. Vasanthan, J. L. White, G. Gyanwali, I. D. Shin, J.M. Majikes, M.A. Pasquinelli, A. E. Tonelli, "Unexpected Results in the Comparison of the Solid-State Conformations and 13C-NMR Spectra of Poly (trimethylene terephthalate) and its Model Compounds," Macromolecules 44 (17): 7050–7055 (2011).  DOI:10.1021/ma201305e

Funding: NCRC, Whirlpool Corporation


Development of Adaptive (Multifunctional) Fibers and Polymer Materials
Adaptive (multifunctional) fibers are used to create materials that can change their shape, size, and function depending on the conditions. Applications are filtration, energy, military, and medicine.

Publications:
  • (in progress)

Funding: NCRC, DTRA


Organic and Polymer Electronics
Electronics made from polymers and organics are lighter and more flexible, thus provide new applications. Potential application areas include solar cells and medical nanodevices.

Publications:
  • SS Tallury, MB Smyth, E Cakmak, and MA Pasquinelli, “Molecular dynamics simulations of interactions between polyanilines in their inclusion complexes with beta cyclodextrins,” J. Phys. Chem. B.  116 (7):  2023−203 (2012). DOI: 10.1021/jp206745q
  • MB Smyth, SS Tallury and MA Pasquinelli, "Simulations of the configurational arrangements of PANI-beta cyclodextrin inclusion complexes under different dielectric conditions," Polymer Preprints, 52(1), 206-207 (2011). PDF
  • MA Pasquinelli and D Yaron, "Quantum chemical investigation of biexcitons in conjugated polymers," J. Chem. Phys. 118, 8082-8092 (2003). DOI: 10.1063/1.1565100
  • MA Pasquinelli and D Yaron, "Energy landscapes for effective particles in conjugated polymers," Synthetic Metals 101, 518-519 (1999). DOI: 10.1016/S0379-6779(98)01424-6


Health and Safety
We are working on predicting how molecular systems can impact the health and safety of living systems. Specific current focus areas include nanotoxicology and the development of nanobiosensors.

Publications:
  • JR Rabinowitz, M-R Goldsmith, SB Little, MA Pasquinelli, "Computational molecular modeling for evaluating the toxicity of environmental chemicals: Prioritizing bioassay requirements," Environ. Health Perspect. 116, 573-577 (2008). DOI:10.1289/ehp.11077
  • A Zöllner, MA Pasquinelli, R Bernhardt, and DN Beratan, "Protein phosphorylation and intermolecular electron transfer: A joint experimental and computational study of a hormone biosynthesis pathway," J. Amer. Chem. Soc. 129, 4206-4216 (2007). DOI: 10.1021/ja064803j
  • JL Perry, MR Goldsmith, TR Williams, K Radick, T Christenson, J Gorham, MA Pasquinelli, EJ Toone, DN Beratan, and JD Simon, "Binding of warfarin influences the acid-base equilibrium of H242 in Sudlow Site I of human serum albumin," Photochemistry and Photobiology 82, 1365-1369 (2006). DOI: 10.1562/2006-02-23-RA-811


Software/Algorithm Development
We are developing software tools for investigating the microstructure of polymer-based materials.

Publications:
  • 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), in press.
  • 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
  • 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: RENCI


Educational Innovations
We apply technology in the classroom to improve learning.
 
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