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Manolis Doxastakis

Manolis Doxastakis.

Manolis Doxastakis

Associate Professor

Contact Information

Manolis Doxastakis.

  • Office Address: 328 Dougherty Engineering Building
  • Phone: 865-974-8486
  • E-mail:
Group Website


  • PhD, University of Patras (2002): Static and Dynamic Behavior of Polymer Mixtures of Similar Chemical Constitution and Different Macromolecular Architecture


Manolis Doxastakis.

Manolis Doxastakis graduated from the National Technical University of Athens with a Diploma in Chemical Engineering in 1996. He then moved to the University of Patras, Greece, and received his MS and PhD in Materials Science and Chemical Engineering, respectively, in 2002.

During his graduate studies, Doxastakis worked at the Institute of Chemical Engineering and High Temperature Chemical Processes, Patras; the Institute of Electronic Structure and Laser, Heraklion, Greece; and the Commonwealth Scientific and Industrial Research Organisation, Melbourne, Australia. In 2003, he moved to the University of Wisconsin, Madison as a postdoctoral researcher in Chemical and Biological Engineering. In 2007, Doxastakis joined the University of Houston as an Assistant Professor of Chemical and Biomolecular Engineering studying interfacial phenomena in materials science and biophysics with custom highly efficient parallel algorithms. In 2014, he moved to Argonne National Laboratory and the Institute for Molecular Engineering working on  combining advanced X-ray scattering methods with molecular simulations. In Fall 2016, Doxastakis joined the University of Tennessee, Knoxville as an Associate Professor of Chemical and Biomolecular Engineering.

Doxastakis’ research uses computational methods as applied to a broad spectrum of soft matter that covers polymer melts, blends, copolymers as well as lipid membranes and protein assemblies. His articles are highlighted in the front cover of high impact journals and are consistently cited. He has delivered over 20 invited lectures, chaired multiple sessions on multiscale modeling in national conferences and serves as the reviewer for over 20 scientific journals.

Awards and Recognitions

  • Over 20 invited lectures in national and international conferences.
  • 2013 Front cover article in Macromolecules on polymer-particle interactions.
  • Front cover and 2012 Editor’s Choice article in Journal of Chemical Physics.
  • ICEH/T Fellowship for graduate studies, Excellence award (National Technical University of Athens), Hellenic Mathematical Society awards.

Professional Service

  • Member of: (1) American Institute of Chemical Engineering (AIChE), (2) American Physical Society, (3) Biophysical Society.
  • Chair and co-chair in sessions “Multiscale Modeling and Characterization of Polymers” and “Computational Studies Of Self-Assembly” in multiple National AIChE Meetings.
  • Chair “Lipid Bilayers and Biological Membranes,” APS Meeting.
  • Reviewer for over 20 high impact scientific journals including Journal of the American Chemical SocietyMacromoleculesJournal of Chemical Physics, and ACS Macro Letters.


Manolis Doxastakis.

  • Polymer melts, blends and nanocomposites
  • Association of biomolecules in membrane environments
  • Reaction-diffusion phenomena in patterning applications
  • Development of novel algorithms for multiscale modeling
  • Computational characterization of materials coupled to scattering experiments.
Google Scholar


  • Rissanou, Anastassia, Antonis Chazirakis, Patrycja Polinska, Craig Burkhart, Manolis Doxastakis, and Vagelis Harmandaris. "Polybutadiene Copolymers via Atomistic and Systematic Coarse-Grained Simulations." Macromolecules 55, no. 1 (2022):224-240. 
  • Li, Wei, Pritam K. Jana, Alireza F. Behbahani, Georgios Kritikos, Ludwig Schneider, Patrycja Polińska, Craig Burkhart, Vagelis A. Harmandaris, Marcus Müller, and Manolis Doxastakis. "Dynamics of Long Entangled Polyisoprene Melts via Multiscale Modeling." Macromolecules 54, no. 18 (2021): 8693-8713. 
  • Bačová, Petra, Wei Li, Alireza F. Behbahani, Craig Burkhart, Patrycja Polińska, Manolis Doxastakis, and Vagelis Harmandaris. "Coupling between Polymer Conformations and Dynamics Near Amorphous Silica Surfaces: A Direct Insight from Atomistic Simulations." Nanomaterials 11, no. 8 (2021): 2075. 
  • Li, Wei, Petra Bačová, Alireza F. Behbahani, Craig Burkhart, Patrycja Polińska, Vagelis Harmandaris, and Manolis Doxastakis. "Tailoring Interfacial Properties in Polymer–Silica Nanocomposites via Surface Modification: An Atomistic Simulation Study." ACS Applied Polymer Materials 3, no. 5 (2021): 2576-2587. 
  • Behbahani, Alireza F., Ludwig Schneider, Anastassia Rissanou, Anthony Chazirakis, Petra Bačová, Pritam Kumar Jana, Wei Li et al. "Dynamics and rheology of polymer melts via hierarchical atomistic, coarse-grained, and slip-spring simulations." Macromolecules 54, no. 6 (2021): 2740-2762. 
  • Bottoms, Christopher M., Tanguy Terlier, Gila E. Stein, and Manolis Doxastakis. "Ion diffusion in chemically amplified resists." Macromolecules 54, no. 4 (2021): 1912-1925. 
  • Mapesa, Emmanuel Urandu, Nobahar Shahidi, Friedrich Kremer, Manolis Doxastakis, and Joshua Sangoro. "Interfacial Dynamics in Supported Ultrathin Polymer Films—From the Solid to the Free Interface." The Journal of Physical Chemistry Letters 12, no. 1 (2021): 117-125. 
  • Li, Wei, Craig Burkhart, Patrycja Polińska, Vagelis Harmandaris, and Manolis Doxastakis. "Backmapping coarse-grained macromolecules: An efficient and versatile machine learning approach." The Journal of Chemical Physics 153, no. 4 (2020): 041101. 
  • Behbahani, Alireza F., Anastassia Rissanou, Giorgos Kritikos, Manolis Doxastakis, Craig Burkhart, Patrycja Polinska, and Vagelis A. Harmandaris. "Conformations and dynamics of polymer chains in cis and trans polybutadiene/silica nanocomposites through atomistic simulations: From the unentangled to the entangled regime." Macromolecules 53, no. 15 (2020): 6173-6189.
  • Shahidi, Nobahar, Antonis Chazirakis, Vagelis Harmandaris, and Manolis Doxastakis. "Coarse-graining of polyisoprene melts using inverse Monte Carlo and local density potentials." The Journal of chemical physics 152, no. 12 (2020): 124902.