National Technical University of Athens
School of Chemical Engineering
Department of Materials Science and Engineering
Computational Materials Science and Engineering Group (Co.M.S.E.)
 
 
 
 
News

17 March 2023
On Thursday, April 6, 2023, Prof. Thanos Panagiotopoulos from Princeton University, member of the National Academy of Engineers of the US and the Americal Academy of Arts and Sciences, will give a presentation with the following title: "Sequence dependent phase-separation and aggregation in model proteins". The presentation will take place at the Koumoutsos room of the School of Chemical Engineering at 15:00. Click here for an abstract of the talk.

02 February 2023
Doctoral position available in the field of molecular simulations of Vitrimers, in the group of Dr. Karatrantos (argyrios.karatrantos@list.lu) at the Luxembourg Institute of Science and Technology.
Click here to apply for the vacancy.

18 January 2023
Diploma, Master's and Ph.D. Thesis opportunities in Molecular Simulation of Materials at the National Hellenic Research Foundation.
Click here for additional information.

17 September 2022
Dr. Juan Francisco Vega from the Biophysics of Macromolecular Systems (BIOPHYM) group in the Instituto de Estructura de la Materia of the Spanish Consejo Superior de Investigaciones Cientificas (CSIS) will be our distinguished guest on Thursday, October 13, 2022. Dr. Vega will deliver a lecture entitled "Eco-design of Commodity Polymers for Packaging: Experiments and Computer Simulations." The lecture will take place at the Koumoutsos room at 17:00.
Click here for an abstract of the talk.

20 June 2022
Post-Doctoral position available in the group of Prof. Harmandaris at the Institute of Applied and Computational Mathematics (IACM) of the Foundation of Research and Technology Hellas (FORTH). The vacancy opened in the context of a collaboration with the Goodyear Tire and Rubber Company, the University of Goettingen (Prof. Dr. Marcus Mueller) and the University of Tennesse at Knoxville (Prof. Manolis Doxastakis).
Click here for additional information.

06 June 2022
Sincerest congratulations to Spyros Kallivokas, PhD 2020, on winning the prize for the best oral presentation in the area of Polymers and Nanocomposites at the 13th Panhellenic Scientific Chemical Engineering Conference, Patras, Greece, June 2022. The title of Dr. Kallivokas' lecture, based on his PhD thesis work, was "Towards a New Equation for the Interfacial Failure of Nanocomposites".

04 April 2022
Post-Doctoral position available in the group of assistant Professor Eleni Panagiotou at the University of Tennessee-Chattanooga.
Click here for additional information.

09 January 2022
On Wednesday, 12 of January, a former member of the group, Mr. Konstantinos Zinelis (Diploma Thesis 2017) will give us a seminar on his current research work. The title of the talk is "Spray Formation in Viscoelastic Fluids". The seminar will take place virtually via Webex at 13:00. Click here for the abstract of the presentation. Click here to join the meeting.

16 November 2021
Sincerest congratulations to our group leader, Prof. Doros Theodorou, for receiving the FOMMS (Foundations of Molecular Modeling and Simulation) award 2022. This Medal honors "profound and lasting contributions by one or more individuals to the development of computational methods and their application to the field of molecular-based modeling and simulation." Very well deserved!
Click here to see the official announcement.

08 November 2021
Doctoral thesis presentation: On the 9th of November 2021, Mr. Apostolos Lakkas will defend his Doctoral thesis, entitled: "Self-Consistent Field Theory for Inhomogeneous Homopolymers and Grafted Polymers" in front of his seven-member examination committee. The defense will take place virtually via WebEx at 09:00.
Click here to join the meeting.

21 September 2021
The members of the group are delighted to announce that this semester we are hosting Mr. Miguel Herranz Feito, a finishing Ph.D. student working with Nikos Karayiannis in Manolo Laso's group at the Universidad Politecnica de Madrid. Miguel is visiting us on a scholarship granted by the Spanish government and he has kindly agreed to give us a seminar on his work at UPM. The seminar will take place virtually via Webex on Friday the 24th of September, at 11:00.
Click here to join the meeting.

01 July 2021
Diploma thesis presentation: On the 8th of July 2021, Mr. Aggelos Drougkas will present his Diploma Thesis, entitled "Atomistic simulations of graphene membranes embedded in epoxy matrices under compression" in front of his three-member examination committee. The presentation will take place virtually via webex at 16:00.
Click here to join the meeting.

01 July 2021
Diploma thesis presentation: On the 8th of July 2021, Mr. Giorgos Sakellion will present his Diploma Thesis, entitled "Molecular simulations of discotic molecules in the crystal phase" in front of his three-member examination committee. The presentation will take place virtually via webex at 13:30.
Click here to join the meeting.

01 July 2021
Diploma thesis presentation: On the 7th of July 2021, Mr. Giorgos Mikaelian will present his Diploma Thesis, entitled "In silico study of a central neural system drug in hydrated lipid bilayers" in front of his three-member examination committee. The presentation will take place virtually via webex at 12:00.
Click here to join the meeting.

01 July 2021
Diploma thesis presentation: On the 5th of July 2021, Ms. Ermioni Haralambopoulou will present her Diploma Thesis, entitled "Computational study of surface-active agents through coarse-grained molecular dynamics simulations" in front of her three-member examination committee. The presentation will take place virtually via webex at 18:00.
Click here to join the meeting.

17 May 2021
Ph.D. positions available under the international Program in Mathematical and Physical Sciences for Advanced Materials and Technologies of the University of Naples, Italy. Candidates must have a strong academic record and must have obtained their Master's degree before October 2021. Students interested in applying for a Ph.D. in the area of molecular modeling and simulation of materials in the context of the program may contact Prof. Giuseppe Milano, giuseppe.milano@unina.it, with copy to Prof. Doros Theodorou, doros@central.ntua.gr.
Click here for more details.

10 November 2020
Doctoral thesis presentation: On the 17th of November 2020, Mr. Spyros Kallivokas will defend his Doctoral thesis, entitled: "Study of the mechanical properties of interfaces in nanocomposites via molecular simulations" in front of his seven-member examination committee. The defense will take place virtually via Web.Ex at 16:00.
Click here to join the meeting.

17 September 2020
Warmest congratulations to Dr. Aris Sgouros for receiving the Iakovos Giourounlian Award for 2019 from the Michael N. Stasinopoulos Public Benefit Foundation, for his PhD Thesis.

5 May 2020
There is an available PhD position at the Universite de BORDEAUX, under Dr. Jean-Marc Leyssale, entitled: "Molecular simulation of gas adsorption and transport in flexible porous carbons : coupling chemistry, mechanics, adsorption and transport".
Click here for more details.

11 February 2020
Diploma thesis presentation: On the 14th of February 2020, Tzortzis Koulaxizis will present his Diploma Thesis, entitled "Estimation of the configurational properties of single unperturbed polymer chains using coarse-grained Monte Carlo simulations" in front of his three-member examination committee. The presentation will take place in the "Nikos Koumoutsos" hall of the Chemical Engineering building at 14:00. Click here for an abstract of the talk

09 December 2019
On Thursday, 19 of December, Dr. Faedon Z. Brotzakis from Oxford University, will make a presentation with the following title: "Structure and Dynamics of Biomolecular Systems by Combining Enhanced Sampling Molecular Simulations and Experimental Data". The presentation will take place in the meeting room of Sector III at 15:00. Click here for an abstract of the talk

26 September 2019
Diploma thesis presentation: On the 1st of October 2019, Christina Zois will present her Diploma Thesis, entitled "Molecular Simulations of Epoxy Resins with Water Ingress" in front of her three-member examination committee. The presentation will take place in the "Nikos Koumoutsos" hall of the Chemical Engineering building at 15:00. Click here for an abstract of the talk

29 August 2019
Warmest congratulations to Dr. Aris Sgouros for being awarded for the Chorafa award for receiving the 2019 award from DIMITRIS N. CHORAFAS FOUNDATION, for his PhD Thesis.

2 August 2019
On Friday, 30 of August, Miss Ariadni Boziki from EPFL, will make a presentation with the following title: ""Computational studies of the structural and optical properties of organic-inorganic lead halide perovskites". The presentation will take place in "Nikos Koumoutsos" hall of the Chemical Engineering building at 11:00. Click here for the abstract of the presentation!

5 July 2019
On Tuesday, 9th of Juny, at 10:00, Dr. Julija Zavadlav, Dr. Xin Bian and Ms. Ermioni Papadopoulou researchers of the Computational Science and Engineering Lab in ETH Zurich will give us three talks regarding their latest works. The meeting will be held at "Nikos Koumoutsos" Room. We are looking forward to seeing you all.

1 July 2019
Diploma thesis presentations: On 2nd of July 2019, Nikolaos Sigalas and Alexandros Phillipas will present their Diploma Thesis in front of their three-member examination committees. For more details visit news section.




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Doros Nicolas Theodorou

Professor
Department of Materials Science and Engineering
School of Chemical Engineering
National Technical University of Athens
9 Heroon Polytechniou Street, Zografou Campus
GR-157 80 Athens, Greece
Tel. +302107723157, Fax +302107723112
E-mail doros@central.ntua.gr
Research interests Computer modeling of matter. Application of statistical mechanics, thermodynamics, and transport phenomena for the elucidation of structure-processing-property relations in materials. Multiscale modeling and simulation strategies. Polymer science and engineering. Polymer-matrix nanocomposites. Interfacial phenomena. Self-assembly in soft matter systems. Zeolites and other nanoporous solids.
Personal data Born 29 October, 1957 in Athens, Greece.
Married, one child.
Education Diploma, National Technical University of Athens, Greece, 1982, Chem. Engineering.
Master of Science, Massachusetts Institute of Technology, 1983, Chem. Engineering.
Ph.D., Massachusetts Institute of Technology, 1985, Chemical Engineering.
Employment  
  Massachusetts Institute of Technology, Cambridge, MA, USA
1981 - 1985 Research Assistant, Chemical Engineering Department.
Spring 1985 Teaching Assistant, graduate thermodynamics, Chemical Engineering Department.
  Hellenic Naval Academy, Piraeus, Greece
1985 - 1986 Instructor in computer programming and computer center administrator (mil. service).
  University of California, Berkeley, Berkeley, CA, USA
1986 - 1990 Assistant Professor of Chemical Engineering.
1990 - 1994 Associate Professor of Chemical Engineering.
1994 - 1995 Professor of Chemical Engineering.
  Lawrence Berkeley Laboratory, Berkeley, CA, USA
1986 - 1995 Associated Faculty, Polymers Program, Center for Advanced Materials, Division of Materials Sciences. Project Leader, Polymer/Substrate Interactions.
  University of Patras, Patras, Greece
1991 - 1994 Associate Professor of Chemical Engineering.
1994 - 2002 Professor of Chemical Engineering.
  National Technical University of Athens, Athens, Greece
2002 - Present Professor of Chemical Engineering.
  Institute of Chemical Engineering and High Temperature Chemical Processes (ICE/HT-FORTH), Patras, Greece
1991 - 2007 Adjunct Senior Researcher.
  National Center for Scientific Research "Demokritos", Athens, Greece
Spring 1992 Visiting Professor, Physical Chemistry Institute.
1993 - Present Collaborating Researcher.
1993 - 2005 Director, Molecular Modeling of Materials Laboratory.
Classes Taught at U.C. Berkeley
Undergraduate Chemical Engineering Thermodynamics (with J.M. Prausnitz)
Transport Processes (Heat and Mass)
Polymer Science and Engineering
Chemical Engineering Laboratory
Graduate Thermodynamics for Chemical Product and Process Design (with J.M. Prausnitz)
Applied Molecular Theory for Chemical Engineers (with Arup K. Chakraborty)
Classes Taught at the University of Patras
Undergraduate Mass and Energy Balances
Physical Chemistry II
Chemical Thermodynamics I and II
Advanced Thermodynamics
Graduate Chemical Engineering Thermodynamics
Statistical Mechanics and Molecular Simulation
Physical Chemistry of Polymers
Statistical Mechanics of Polymers (with A. Dondos, D. Photinos, M. Kosmas, A. Terzis)
Classes Taught at the National Technical University of Athens
Undergraduate Physical Chemistry II
Structure-Property Relations in Materials
Connecting Microscopic and Macroscopic Properties by Computer Simulation
Graduate Molecular Simulations of Materials
Classes Taught at NCSR "Demokritos"
Graduate Topics in Statistical Mechanics and Thermodynamics of Molecular Systems and Applications to the Molecular Simulation of Materials Using Supercomputers
Molecular Simulations of Physicochemical Systems (with A.Z. Panagiotopoulos)
Polymer Physics and Physical Chemistry (with I. Economou, C. Tsenoglou, N. Hadjichristidis and J. Petropoulos)
Honors
  • 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 Bodossakis 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 Bodossakis Foundation in Chemistry, 1996.
  • Invitation to the international conference Scientia Europaea, organized by the Institut de France and the Fondation Rhône-Poulenc, September 1998.
  • Danckwerts Lecture, awarded by the AIChE, IChemE, EFCE, and the Editors of Chemical Engineering Science, AIChE 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, awarded by the University of Wisconsin-Madison, Wisconsin, U.S.A., May 2013.
  • Elected to the National Academy of Engineering of the U.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 Lecturer, AIChE Annual Meeting, San Francisco, November 2016.
  • European Materials Medal, awarded by the Federation of European Materials Research Societies (FEMS), Euromat 2017 conference, Thessaloniki, Greece, September 2017.
  • On 26 March 2018 DSM honoured Professor Dr. Doros Theodorou, from the National Technical University of Athens in Greece, with the 2018 Life Time Achievement Award in Materials Sciences.
  • 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.
  • Guggenheim Medal 2018 of the Institution of Chemical Engineers, UK, for significant contribution to Thermodynamics and/or Complex Fluids, Thermodynamics 2019 conference, Punta Umbria, Spain, June 2019.
  • FOMMS Medal 2022 for "profound and lasting contributions to the development of computational methods and their application to the field of molecular based modeling and simulation".
  • Included in Who's Who in the World, Who's Who in Science and Engineering, Men and Women of Science, Men of Achievement, European Biographical Directory.
Professional Activities
  • Member of the Board, Bodossakis Foundation, 2011-Present.
  • Member of the National Council of Research and Technology of Greece (ESET), 2010-2013.
  • Member of the National Council of Research and Technology of Greece, Sectoral Scientific Council for Physics, Chemistry, and Materials, 2003-2004.
  • National Representative of Greece to the HRM (Human Resources and Mobility) Program Committee, Directorate General XII of the European Commission, 2003-2004.
  • National Representative of Greece to the IHP (Improving Human Potential) Program Committee, Directorate General XII of the European Commission, 2000-2002.
  • National Representative of Greece to the TMR (Training and Mobility of Researchers) Program Committee, Directorate General XII of the European Commission, 1995-1998.
  • Visiting Researcher, Institute of Theoretical Physics, University of California, Santa Barbara, U.S.A. (Program on Quantitative Methods in Materials Research), April-May 1997.
  • Editorial Board, Journal of Multiscale Modelling, 2009-Present.
  • Editorial Committee Member, Annual Review in Chemical and Biomolecular Engineering, 2008-Present.
  • Editorial Board, Molecular Physics, 2006-2012.
  • Editorial Advisory Board, Macromolecules, 2005-2007.
  • Editorial Board, Microporous and Mesoporous Materials, 2004-Present.
  • Editorial Board, Soft Materials, 2002-2009.
  • International Advisory Board, Chemical Engineering Science, 2000-Present.
  • Editorial Board, Computational and Theoretical Polymer Science, 1996-2002.
  • Editorial Board, Molecular Simulation, 1994-2001.
  • Editorial Board, Journal of Computer-Aided Materials Design, 1993-Present.
  • Editorial Board, Die Makromolekulare Chemie: Theory and Simulation, 1992-1995.
  • Co-editor, Diffusion in Micropores, special issue of the journal Microporous and Mesoporous Materials, honouring Prof. Dr. Jörg Kärger of the University of Leipzig, 2009.
  • Editor, Symposium in Print on Molecular Modeling, published by Chemical Engineering Science, 1994.
  • Scientific Advisor, School and Conference on Multiscale Modelling and Simulations of Hard and Soft Materials, Bangalore, India, December 2009.
  • Co-chairman, Diffusion Fundamentals III conference, Athens, Greece, August 23-26, 2009.
  • Co-organizer, Faraday Discussion 144, "Multiscale Modeling of Soft Matter", Groningen, The Netherlands, July 20-22, 2009.
  • Chairman of the International Organizing Committee, Conference on Properties and Phase Equilibria for Product and Process Design (PPEPPD 2007), Hersonissos, Crete, Greece, May 20-25, 2007.
  • Session Organizer, "Coarse-Grained Models for Polymers", SIMU Conference "Bridging the Scales", Genova, Italy, August 2004.
  • Member of the International Organizing Committee, PPEPPD 2010, Suzhou, China, and PPEPPD 2004, Snowbird, Utah, May 2004.
  • Co-organizer, 19th European Seminar on Applied Thermodynamics, Santorini, Greece, September 2002.
  • Co-organizer, SIMU-CECAM Workshop on Multiscale Modeling of Materials: Methods, Algorithms, and Unsolved Problems, Heraklion, Crete, Greece, July 2001.
  • Co-organizer, CECAM-ESF Workshop on Computer Simulations of Polymer Blends and Copolymer Systems, Lyon, France, September 13-15, 1999.
  • Co-chairman, ACS Workshop on Molecular Modeling of Polymers, Isle of Palms, SC, USA, March 1998.
  • Chairman of the Scientific Committee, 6th European Polymer Federation Symposium on Polymeric Materials, Aghia Pelaghia, Crete, Greece, October 1996.
  • Co-organizer, Symposium on Modeling and Computer Simulation of Polymers, Division of Polymer Chemistry, National Meeting of the American Chemical Society, San Francisco, California, April 1992.
  • Co-organizer, Symposium on Structure and Mobility in Polymer Solids, 2nd Topical Conference on Emerging Technologies in Materials, 1989 Annual Meeting of the American Institute of Chemical Engineers, San Francisco, California, November 1989.
  • Scientific Advisor, Molecular Simulations Inc./Accelrys, San Diego, CA, USA and Cambridge, UK, 1999-2005. Member of Scientific advisory board, Scienomics SARL, Paris, France, 2005-. Consultant, DSM Research, Geleen, The Netherlands, 2001-. Consultant, E.I. du Pont de Nemours & Co., W.R. Grace & Co.-Conn., BFGoodrich Co., Biosym Technologies, Inc., Oxford Molecular Ltd., 1989-1995.
  • Member of the Scientific Council for the National Competition "Greece is Innovating!", organized by the Association of Greek Industries (SEB) and Eurobank, 2012-2013.
  • Member of the Senate Committee on Basic Research of the National Technical University of Athens, 2006-Present.
  • Member of Steering Committee and Instructor, Interpartmental Program of Graduate Studies "Microsystems and Nanodevices", NTU Athens, 2006-Present.
  • Member of Steering Committee and Instructor, Interpartmental Program of Graduate Studies "Mathematical Modeling in Modern Technologies and in Economics", NTU Athens, 2003-Present.
  • Member of the Steering Committee of the European Network "Challenges in Molecular Simulation: Bridging the Length- and Time-Scale Gap" (SIMU), supported by the ESF, 1999-2004.
  • Member of the steering committee for the establishment of a supercomputer centre in Greece, National Hellenic Research Foundation, 1999-2000.
  • Member of the provisional general assembly of the newly formed Materials Science department at the University of Patras, 1999-2002.
  • Instructor in the Interdepartmental Program of Graduate Studies "Polymer Science and Engineering", University of Patras, 1998-2002.
  • Instructor in the program of graduate studies "Polymer Science and Its Applications", University of Athens, 1998-2002.
  • Instructor in the Third Summer School in Chemistry (SSC-3) "Topics in Polymer Chemistry", Socrates Program, University of Patras, July 2000.
  • Reviewer of instructional material prepared for the Hellenic Open University, 1998-2000.
  • Member of Ph.D. examination committees at Imperial College London (UK), at the Universities of Groningen (NL), Eindhoven (NL), Twente (NL), Delft (NL), Leipzig (DE), at the Indian Institute of Science, Bangalore, at the Indian Institute of Technology, Bombay, at the Royal Melbourne Institute of Technology (RMIT), Australia, at the University of Wollongong, Australia, at the Universities of Patras, Athens, Thessaloniki, Crete, Ioannina, and at NTU Athens. Member of jury for awarding Habilitation á Diriger des Recherches at the Université de Savoie, France.
  • Reviewer of research proposals submitted to the following origanisations: National Science Foundation (USA), INTAS Program, DGXII of the European Union, Netherlands Foundation for Chemical Research (SON), Dutch Softlink Program, A.C.S. Petroleum Research Fund (U.S.A.), CECAM (Centre Européen de Calcul Atomique et Moléculaire), General Secretariat of Research and Technology of Greece, Research Commission of the ETH-Zürich, Research Committees of the Universities of Ioannina and Crete and of the National Technical University of Athens.
  • Referee of research articles submitted for publication to the journals Macromolecules, Journal of Chemical Physics, Journal of Physical Chemistry B, Langmuir, Accounts of Chemical Research, Physical Chemistry Chemical Physics, Chemical Communications, Molecular Physics, Microporous and Mesoporous Materials, Journal of Rheology, A.I.Ch.E. Journal, Chemical Engineering Science, J. Polymer Sci. B: Polymer Physics, Macromolecular Theory and Simulations, Theoretical and Computational Polymer Science, Composites, Technika Chronika.
  • Member, American Institute of Chemical Engineers, American Chemical Society, Technical Chamber of Greece, Athens College Alumni Association.
Languages Greek, English, German, French.
Personal interests Music (playing the piano), literature, traveling, swimming.
Full CV
Presentations

     
 
Computational Materials Science and Engineering Group
Department of Materials Science and Engineering
School of Chemical Engineering, National Technical University
9 Heroon Polytechniou Street, Zografou Campus, 15780, Athens, Greece
Tel. +30 210 772 3216, Fax +30 210 772 3112
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