Information
Membership Number: FCA3512
Membership Type: Fellowship
Division: Engineering and Applied Sciences
Corresponding Email: doros@central.ntua.gr
Homepage(s): http://comse.chemeng.ntua.gr/
http://comse.chemeng.ntua.gr/dntpage.html
Present and Previous Positions
Professor of Materials Science and Engineering in the School of Chemical Engineering of the National Technical University of Athens (NTUA)
Fields of Scholarship and Research Interests
Doros Theodorou is Professor of Materials Science and Engineering in the School of Chemical Engineering of the National Technical University of Athens (NTUA) and director of the Computational Materials Science and Engineering (CoMSE) group. His research focuses on the development of new computational methods and algorithms for understanding structure-property-processing-performance relations in materials. To connect structure, at molecular and supramolecular levels, with macroscopic properties his group invents multiscale modeling and simulation strategies based on the principles of thermodynamics, satistical mechanics, transport phenomena, and continuum mechanics.
Theodorou designed and implemented the first atomistic simulations for the prediction of structure and elastic constants of glassy amophous polymers (1986) and of their temperature dependence (2013). He invented new, efficient connectivity-altering Monte Carlo methods for the equilibration of high-molecular-weight polymer melts (1995-2024). He performed topological analyses of entanglements among polymer chains (2006) and developed mesoscopic strategies for predicting the linear and nonlinear viscoelastic behavior of a flowing melt based on its entanglement network (2017). He interpreted structural relaxation and plastic deformation phenomena in glassy systems as sequences of transitions between local minima on their potential energy hypersurface (1998, 2009, 2020). He performed molecular-level investigations of cavitation in elastomers subjected to external stresses (2013). He studied the thermodynamics and dynamics of polymer glass and polymer melt surfaces, as well as of interfaces between polymers and solid substrates (1991, 2017). He developed methods for predicting adhesion between polymers and solid substrates and for designing copolymers for its enhancement (2002). He estimated changes in the elastic constants of glassy polymers brought about by dispersion of nanofiller particles, such as graphene flakes (2014) or silica nanotubes (2016) in them. He created methods based on polymer self-consistent field theory for the prediction of interactions and phase behavior of nanoparticles bearing grafted polymer chains within polymer matrices (2021-2024). He proposed a methodology for understanding and predicting the failure of polymer/solid interfaces (e.g., epoxy matrix/graphene), showing how chemical modifications may change interfacial strength (2020). He formulated strategies, based on Monte Carlo and molecular dynamics simulations, for the prediction of the the sorption thermodynamics and self-diffusivities of pure fluids and their mixtures within nanoporous materials, such as zeolites (1990-2016). He also used transition-state theory, along with geometric analysis of accessible volume and molecular simulations, to predict the permeability of polymers to small molecules (1997-2020).
Many molecular and mesoscopic predictive methods developed by Theodorou and his group have been incorporated in materials simulation packages (e.g., Biovia, Scienomics) and are used widely by researchers worldwide. In parallel, his group, in collaboration with international industry, contributes to the development of products with improved properties and lower environmental footprint, such as recyclable packaging materials, polymeric membranes for gas separations, nanoporous metalorganic frameworks for hydrogen storage and carbon dioxide sequestration, polymeric binders for solid-state lithium ion batteries, automobile tires enabling lower fuel consumption and lower carbon dioxide emissions, antifouling films preventing the deposition of particles or bacteria on solid surfaces, new amphiphile molecules with controlled phase behavior and detergent activity in aqueous environments, and others.
Honors, Awards and Other Membership
Salutatorian, Summa cum Laude, Ancient Greek Prize, Dolashik Prize, Athens College, 1976.
Entrance examination award, National Technical University of Athens, 1976.
Condoulis and Thomaides awards, National Technical University of Athens, 1978-1981.
17 November 1973 prize, Technical Chamber of Greece, 1977-1981.
Chrysovergis prize, National Technical University of Athens, 1982.
Gilliland Fellowship, Massachusetts Institute of Technology, U.S.A., 1981‑1982.
Scholarship of the Bodossaki Foundation, 1981-1984.
Shell Faculty Career Initiation Grant, U.S.A., 1986‑1988.
Du Pont Young Faculty Grant, U.S.A., 1989-1991.
Presidential Young Investigator Award, U.S.National Science Foundation, 1988-1992.
Allan P. Colburn Memorial Lectureship, Department of Chemical Engineering, University of Delaware, Newark, Delaware, U.S.A., October 1992.
Ernest W. Thiele Lectureship, Department of Chemical Engineering, University of Notre Dame, Notre Dame, Indiana, U.S.A., September 1993.
Robert W. Vaughan Lecture, Department of Chemical Engineering, California Institute of Technology, Pasadena, California, U.S.A., March 1994.
Science Award of the Bodossaki Foundation in Chemistry, 1996.
Invitation to the international conference Scientia Europaea, organized by the Institut deFranceand the Fondation Rhône-Poulenc, September 1998.
Danckwerts Lecture, awarded by the AIChE, IChemE, EFCE, and the Editors of Chemical Engineering Science, AIChΕ Annual Meeting, San Francisco, California, U.S.A., November 2006.
Dick Medema Award in Polymer Science and Technology, awarded by the Dutch PTN (Polymer Technology in the Netherlands), Lunteren, The Netherlands, February 2009.
Bird-Stewart-Lightfoot Lectureship, Department of Chemical and Biological Engineering, University of Wisconsin-Madison, May 2013.
Elected to the National Academy of Engineering of theU.S.A., February 2015.
John M. Prausnitz Award in Applied Chemical Thermodynamics, Conference on Properties and Phase Equilibria for Product and Process Design (PPEPPD 2016), Porto, Portugal, May 2016.
John M. Prausnitz AIChE Institute Lecture, AIChE Annual Meeting, San Francisco, California, USA, November 2016.
European Materials Medal, awarded by the Federation of European Materials Research Societies (FEMS), Euromat 2017 conference, Thessaloniki, Greece, September 2017.
DSM Life Time Achievement Award in Materials Sciences, DYFP2018 Conference, Kerkrade, The Netherlands, March 2018.
“Alkiviades Ch. Payatakes” Distinguished Lecture, FORTH/ICE-HT, Patras, Greece, December 2018.
2018 Guggenheim Medal of the Institution of Chemical Engineers, UK for significant contribution to Thermodynamics and/or Complex Fluids, Thermodynamics 2019 conference, Punta Umbría, Spain, June 2019.
2022 FOMMS Medal for “profound and lasting contributions to the development of computational methods and their application to the field of molecular-based modeling and simulation.”
Warren K. Lewis Lecturer, Department of Chemical Engineering, Massachusetts Institute of Technology, March 2023.
“Doros N. Theodorou Festschrift”, Virtual Special Issue of the Journal of Physical Chemistry B (vol. 127, Number 12, March 30, 2023) edited by Edward J. Maginn, Ioannis G. Economou, Randall Q. Snurr, and Arup K. Chakraborty on the occasion of 65th birthday.
Elected regular member of the Academy of Athens, Chair of Thermodynamic Analysis and Molecular Simulation of Materials, October 2024.
Included in Who’s Who in the World, Who's Who in Science and Engineering, Men and Women of Science, Men of Achievement, and European Biographical Directory.
Selected Publications
ORCID https://orcid.org/0000-0002-4763-9739
Scopus https://www.scopus.com/authid/detail.uri?authorId=7005515056
271 documents, 15625 citations, h-index = 63
14247 citations, h-index = 61 if self-citations are excluded
Google Scholar https://scholar.google.gr/citations?user=leOswz4AAAAJ&hl=el
21274 citations, h-index = 75
Other Information
http://comse.chemeng.ntua.gr/dntpage.html
https://www.bodossaki.gr/en/doros-n-theodorou-eng/
dnt_acceptance_letter0901r.pdf
