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.

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.

  • MA Pasquinelli,* SS Tallury, B Pourdeyhimi, and RJ Spontak, “Molecular design of shape memory polymer fibers that are thermally responsive,” The Fiber Society International Conference, Raleigh, NC (28-30 October 2015).
  • SS Tallury, RJ Spontak, and MA Pasquinelli, “Dissipative Particle Dynamics of Triblock Copolymer Melts: A Midblock Conformational Study at Moderate Segregation,” Journal of Chemical Physics, 141, 244911 (2014). DOI: 10.1063/1.4904388
  • SS Tallury, KP Mineart, S Woloszczuk, DN Williams, RB Thompson, MA Pasquinelli, M Banaszak, and RJ Spontak, "Communication: Molecular-level insights into asymmetric triblock copolymers: Network and phase development," The Journal of Chemical Physics, 141, 121103 (2014). DOI: 10.1063/1.4896612
  • S Tallury, R Spontak, and M Pasquinelli, “Characteristics of Interfaces in ABA Triblock Copolymer/Homopolymer Systems from Simulations and Theory,” Polymer Preprints, 53(2), 47 (2012). PDF 
  • SS Tallury, MA Pasquinelli, B Pourdeyhimi, RJ Spontak, S Basu, “Quasistatic and Continuous Dynamic Mechanical Behavior of Bicomponent Fibers”, Agilent Application Note (2012).

  • SS Tallury, MA Pasquinelli, B Pourdeyhimi, and R Spontak, "Bicomponent Fibers Capable of Thermally Induced Shape Recovery After Low-Temperature Strain Fixing". PCT/US2013/063575 
  • (Provisional) SS Tallury, MA Pasquinelli, B Pourdeyhimi, and R Spontak, <Confidential>.  12 January 2013.

Funding: Nonwovens Institute, Defense Threat Reduction Agency

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, alternative energy, and conductive textiles.

  • SA Deshmukh, BJ Hanson, Q Jiang, and MA Pasquinelli, “Perspectives on the use of molecular dynamics simulations to characterize filler-matrix adhesion and nanocomposite mechanical strength”, in Interfacial and Adhesion Aspects in Polymer Nanocomposites (Wiley and Sons) (in press).
  • MA Pasquinelli, Q Jiang, and J Moo-Young, “Interfacial Characteristics of Polymer Nanocomposites via Molecular Dynamics Simulations,” Texcomp-12 Conference, 26-29 May 2015, Raleigh, NC. PDF
  • J Liu, J Moo-Young, M McInnis, MA Pasquinelli, and L Zhai, "Conjugated Polymers Assemblies on Carbon Nanotubes," Macromolecules, 47(2), 705–712 (2014). DOI:10.1021/ma401609q
  • Q Jiang, SS Tallury, Y Qiu, MA Pasquinelli, "Molecular Dynamics Simulations of the Effect of the Volume Fraction on Unidirectional Polyimide-Carbon Nanotube Nanocomposites," Carbon 67 440-448 (2014).  DOI:j.carbon.2013.10.016
  • Q Jiang, S Tallury, and M Pasquinelli, "Carbon Nanotube and Polyimide Interactions: A Molecular Dynamics Study," Polymer Preprints, 53(2), 71 (2012). PDF
  • 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

Funding: Chinese Scholarship Council; Undergraduate Research Scholarship from the North Carolina Section of the American Chemical Society, Start-up funds from NCSU College of Textiles and Department of Textile Engineering, Chemistry, and Science

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

  • BJ Hanson, J Hofmann, and MA Pasquinelli,* “The Influence of Copolyester Composition on Adhesion to Soda-Lime Glass via Molecular Dynamics Simulations,” in press, Applied Materials and Interfaces. DOI: 10.1021/acsami.6b01851
  • J Chen, BJ Hanson, and MA Pasquinelli, "Molecular dynamics simulations for predicting surface wetting," AIMS Materials Science, 1 (2) 121-131 (2014). DOI: 10.3934/matersci.2014.2.121
  • MA Quddus, OJ Rojas, and MA Pasquinelli, "Molecular Dynamics Simulations of the Adhesion of a Thin Annealed Film of Oleic Acid onto Crystalline Cellulose," Biomacromolecules, 15 (4),1476–1483 (2014). DOI: 10.1021/bm500088c
  • MA Quddus, OJ Rojas, and MA Pasquinelli, "Molecular Dynamics Simulations of the Thermal Stability of Crystalline Cellulose Surfaces Coated With Oleic Acid", in Functional Materials from Renewable Sources, ACS Books; F Liebner and T Rosenau, Eds.; ACS Symposium Series 1107; American Chemical Society, Washington, DC; Chapter 10, pp 191–208 (2012). DOI: 10.1021/bk-2012-1107.ch010
  • 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  

Funding:The Nonwovens Institute, Eastman Chemical Company, Whirlpool Corporation, Atex Technologies, National Textile Center

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

Funding: The Nonwovens Institute, Eastman Chemical Company, NC State Research and Innovation Seed Funding, National Textile Center

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.

  • 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.

  • D Chang, M Goldsmith, R Tornero-Velez, Y Tan, C Grulke, E Ulrich, A Lindstrom, M Pasquinelli, J Rabinowitz, and C Dary, "In Silico Strategies for Modeling Stereoselective Metabolism of Pyrethroids," in Parameters for Pesticide QSAR and PBPK/PD Models for Human Risk Assessment, ACS Books, 1099 (16): 245–269 (2012). DOI: 10.1021/bk-2012-1099.ch016
  • 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
  • MA Pasquinelli and DN Beratan, “Theoretical studies of the effects of phosphorylation on protein electron transfer chains,” Biophysical Journal 84(2) Supplement: 149A-150A (2003).

Funding: NC State Research and Innovation Seed Funding, U.S. Environmental Protection Agency

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

Funding: Renaissance Computing Insitute

Educational Innovations
We apply technology in the classroom to improve learning.
  • MA Pasquinelli and JA Joines, “Integrating computing into thermodynamics: Lessons learned”, American Society of Engineering Education, 2011 Annual Conference & Exposition.  PDF
  • JA Joines and MA Pasquinelli, “Using student owned computing and tablet PCs to teach engineering problem solving using Excel and VBA to Textile Students”, Proceedings of the Textiles Futures Conference (August 2008). PDF
  • Melissa A. Pasquinelli, “Talk About Teaching: Teaching Style as a Function of Diversity,” Carnegie Mellon Graduate Times 3(4): 3 (2001).
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