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The Laboratory of Multiscale Modeling from the Nanoscale

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 using informatics and machine learning.

Publications in Journals and Books

  • 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) (2015). DOI: 10.1021/acs.macromol.5b01758
  • 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
  • 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

Publications in Conference Proceedings and Other Sources

  • 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
  • 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

Funding