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.
Characterization of Polymer and Fiber Materials
We are investigating the physical and chemical properties of polymer materials, particularly as a function of features such as confinement, processing conditions, or its local environment. A current focus is on polymer degradation. We are also focusing on developing structure-property relationships for interfacial characteristicsof multi-component fibers and the adhesion of polymers to surfaces.
- AJD Magenau, JA Richards, MA Pasquinelli, DA Savin, and RT Mathers, “Systematic Insights from Medicinal Chemistry to Discern the Nature of Polymer Hydrophobicity” Macromolecules, 48(19): 7230–7236 + Supplementary Information (25 pages)n(2015). DOI: 10.1021/acs.macromol.5b01758
- N Zhang, J Shen, MA Pasquinelli, D Hinks, and AE Tonelli, “Design of safer flame retardant textiles through inclusion complex formation with cyclodextrins,” Proceedings of The 13th Asian Textile Conference, vol. 3, pp. 976-980 (2015). PDF
- N Zhang, J Shen, MA Pasquinelli, D Hinks, and AE Tonelli, “Formation and characterization of an inclusion complex of triphenyl phosphate and β-cyclodextrin and its use as a flame retardant for polyethylene terephthalate,” Polymer Degradation and Stability, 120: 244-250 (2015). DOI: 10.1016/j.polymdegradstab.2015.07.014
- A Gurarslan, MA Pasquinelli, and AE Tonelli, “Comparative threading of guest polymers by host cyclodextrins: Modeling and experimental observations,” Polymer Preprints, 53(1), 406-407 (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
- 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