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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

13-June-2018
This Monday, 17th of June 2018, David will celebrate with us his 30+ birthday around 4 pm! Let's all be there!
(free cake/sweets will be served!!!)

18-May-2018
Next Thursday, 24th of May 2018, at 13:00, we will hold our group meeting in "Nikos Koumoutsos" room. Dr. David Nieto Simavilla will present his work "Changes in the thermal properties of polymeric materials induced by molecular orientation: Experimental methods, current understanding and strategies for the application to numerical methods".
Click here to download the abstract of the presentation.

15-May-2018
Warmest congratulations to our former group member and collaborator, Dr. Georgios Vogiatzis for receiving the EΛETY-GRACM Ph.D Award for the best thesis of the year 2015!
The award will be bestowed at the opening ceremony of the 9th GRACM 2018 International Congress on Computational Mechanics on 4-6 June at Chania, Crete.

4-May-2018
Next Thursday, 10th of May 2018, at 13:00, we will hold our group meeting in "Nikos Koumoutsos" room. Aikaterini Galata will present her recent work "Thermodynamic Analysis of Lennard-Jones Binary Mixtures Using Kirkwood-Buff Theory".
Click here to download the abstract of the presentation.

24-April-2018
Diploma thesis presentation: On the 30th of April 2018, Dora Argyropoulou will present her Diploma Thesis, entitled "Computational Study of the Effects of Tacticity on the Conformational Properties of Unperturbed Chains of Polypropylene Homopolymers and Ethylene-Propylene Copolymers" in front of her three-member examination committee. The presentation will take place in the "Nikos Koumoutsos" hall of the Chemical Engineering building at 13:00.
Click here for an abstract of the presentation!

5-April-2018
On the 27th of March 2018, Prof. Doros N. Theodorou, Ph.D. received the honor at DFYP 2018, the international conference on Deformation, Yield, and Fracture of Polymers, in Kerkrade, the Netherlands!
For more details go to the News section or to the official source!

16-March-2018
Ph.D. thesis presentation: On the 19th of March 2018, Orestis George Ziogos will present his Ph.D. Thesis, entitled "Multiscale Simulations of Discotic Materials" in front of his seven-member examination committee. The presentation will take place in the "Nikos Koumoutsos" hall of the Chemical Engineering building at 12:00.
Click here for an abstract of the talk




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Current projects

[1] "Molecular Simulations of Surfactant Self-Assembly" (MSiSSA), Rhodia Operations member of Solvay Group, 1 October 2017 - 30 September 2018, NTUA budget: € 65 000.
[2] "Multiscale Simulations of Soft Matter Systems", ΓΓET AWARDS, Project 2006Σ01330025, 1 April 2018 - 20 January 2019. NTUA budget € 33 337.

Past projects

[1] "Development of New Modified Polymers and Blends for Packaging Materials and Agricultural Applications", EPET II (Operational Program for Research and Technology) No 623, General Secretariat of Research and Technology (GSRT) of Greece, 1 January 1995 - 31 December 1997. Partners: ARGO SA (coordinator), CPERI-FORTH Thessaloniki, Plastika Kritis SA, IESL-FORTH Crete, University of Patras, ICE/HT-FORTH. DNT Budget: 69 270 ECU.
[2] "Improvement of the Domestic Capacity for Recycling Used Lube Oils", EPET II No 550, Greek GSRT, 1 January 1995 - 31 December 1997. Partners: LPC Hellas (coordinator), MOTOR OIL Hellas, ICE/HT-FORTH, University of Patras, University of Crete. DNT Budget: 72 670 ECU.
[3] "Molecular-Based Approach to the Simulation of Polymer Fluid Flows in Processing Operations" (MPFLOW), BRITE-EuRam BRPR-CT96-145, funded by the European Commission, 1 June 1996 - 31 May 1999. Partners: ETSII Madrid (ES), Dow Benelux (NL), Repsol Petroleo (ES), Shell Research B.V. (NL), ARGO SA, ICE/HT-FORTH (GR), Université Catholique de Louvain (BE), T.U. Delft (NL), ETH Zürich (CH). DNT Budget: 144 000 ECU.
http://cordis.europa.eu/project/rcn/31950_en.html
[4] "Calculation of the Density, Elasticity, and Viscosity of Polymer Melts from the Chemical Constitution of Chains", PENED (Program for Enhancing Research Potential) No 218-96Δ of the Greek GSRT, 1 July 1996 - 31 December 1998. Budget: 8 million GRD.
[5] "Design, Synthesis and Study of Novel Nonlinear Optical Materials", TMR Network Contract ERB-FMRX-CT96-0047, funded by the European Commission, 1 October 1996 - 30 September 2000. Partners: NHRF-IOPC (coordinator), ICE/HT-FORTH (GR), UMIST (UK), University of Lund (SE), Universität Hannover (DE), University of Bristol (UK), Trinity College Dublin (IE), Commissariat á l' Energie Atomique (FR). DNT Budget: € 198 000.
http://cordis.europa.eu/project/rcn/41772_en.html
[6] "Modeling Polymer Adhesion", Research Contract with DSM Research B.V., The Netherlands, 1 March 1998 - 1 March 2000. Budget: 46 000 ECU.
[7] "New Routes to Understanding Polymer Materials Using Experiments and Realistic Modeling", TMR Network Contract ERB-FMRX-CT98-0176, funded by the European Commission, 1 March 1998 - 28 February 2002. Partners: UMIST (UK, cordinator), Université Libre de Bruxelles (BE), E.S.P.C.I. Paris (FR), Universidad Complutense de Madrid (ES), Heriot-Watt University (UK), ICE/HT-FORTH (GR), Max-Planck Institut für Polymerforschung (DE). DNT Budget: € 182 000.
http://cordis.europa.eu/project/rcn/44153_en.html
[8] "Predictive Modeling of Polyester Barrier Properties", Research Contract with BP-Amoco Chemical Company, U.S.A., 1 January 2000 - 31 December 2001. Budget: $ 60 000.
[9] "Experimental and theoretical study of polymer crystallization from stagnant and flowing melts". PENED 99 Program (99ΕΔ 95), General Secretariat of Research and Technology of Greece (GSRT), 1 January 2000 - 30 June 2001. Partners: University of Patras (coordinator), IESL-FORTH, Crete, University of Athens. DNT budget: 19 million GRD.
[10] "Design of New, Environmentally Friendly Self-Adhesive Materials" (DEFSAM), Competitive and Sustainable Growth program G5RD-CT-2000-00202, funded by the European Commission, 1 March 2000 -28 February 2003. Partners: E.S.P.C.I. Paris (FR, coordinator), Exxon Chemical Europe (BE), Beiersdorf AG (DE), Universidad Politécnica de Madrid (ES), ICE/HT-FORTH (GR). DNT Budget: € 429 915, of which € 214 958 were provided by the European Union (Full cost basis).
http://cordis.europa.eu/project/rcn/52101_en.html
[11] "Molecular Modeling for the Competitive Molecular Design of Polymer Materials With Controlled Permeability Properties" (PERMOD), Competitive and Sustainable Growth Program G5RD-CT-2000-00200, funded by the European Commission, 1 March 2000 - 31 October 2003. Partners: GKSS Forschungszentrum Geesthacht GmbH (DE, coordinator), NCSR "Demokritos"(GR), CNR-IRMERC (IT), MSI Ltd. (UK), Air Liquide (FR). DNT Budget: € 336 830, of which € 168 415 were provided by the European Union (full cost basis).
http://cordis.europa.eu/project/rcn/51722_en.html
[12] "Transport-optimised catalysts for crude oil conversion" (TROCAT), Competitive and Sustainable Growth Program G5RD-CT-2001-00520, funded by the European Commission, 1 September 2001 - 31 August 2004. Partners: Universität Leipzig (DE, coordinator), Grace-Davison Europe GmbH (DE), Cepsa S.A. (ES), SINTEF (NO), WITEGA S.A. (DE), Universität Stuttgart (DE), Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic (CZ), Chemopetroleo S.A. (CZ), NCSR "Demokritos"(GR). DNT budget € 366 730, of which € 183 365 were provided by the European Union (full cost basis).
http://cordis.europa.eu/project/rcn/57419_en.html
[13] "Polymer Molecular Modeling at Integrated Length/Time Scales" (PMILS), Competitive and Sustainable Growth Program G5RD-CT-2002-00720, funded by the European Commission, 1 May 2002 - 30 April 2005. Partners: ETSII Madrid (ES), CPERI-CERTH (EL), Borealis S/A (DK), Rhodia Recherches (FR), Imperial College of Science, Technology and Medicine (UK), Integrated Process Solutions ApS (DK), ICE/HT-FORTH (GR). DNT-V.G. Mavrantzas budget € 422 953, of which € 203 977 was provided by the European Union (full cost basis).
http://cordis.europa.eu/project/rcn/62829_en.html
[14] "Experimental and Theoretical Study of Polypropylene for Industrial Applications in Plastic Packaging Containers", PENED 2001 Program (01ΕΔ529), General Secretariat of Research and Technology of Greece (GSRT), 1 September 2002 - 31 August 2006. Partners: University of Ioannina (coordinator), University of Patras, NTU Athens, Plastika Thrakis S.A.. NTUA budget: € 40 122.
[15] "Hierarchical Modeling of Deformation and Failure of Polymer Glasses", Dutch Polymer Institute Project No 430, 1 March 2003 - 28 February, 2006. Budget € 260 741, of which 75% was provided by DPI.
[16] "Computational Study of Physical Ageing and Plastic Deformation in Glassy Materials", PYTHAGORAS program funded by the Greek ministry of National Education and Religion, 1 March 2004 - 31 August 2006. Budget € 85 000.
[17] "Molecular Simulation Study of Ageing and Plasticity in Glassy Materials" (SIMGLASS), Human Resources and Mobility (Marie Curie) European Reintegration Grant 006674 funded by the European Commission, 1 February 2005 - 31 January 2006. Budget € 40 000.
http://cordis.europa.eu/project/rcn/82111_en.html
[18] "Intelligent Design of Nanoporous Sorbents" (INDENS), Human Resources and Mobility (Marie Curie) Research Training Network MRTN-CT-2004-005503 funded by the European Commission, 1 January 2005 - 31 December 2008. Partners: CNRS/MADIREL (FR, coordinator), University of Edinburgh (UK), J. Heyrovský Institute of Physical Chemistry (CZ), University of St, Andrews (UK), N.T.U. Athens (GR), Universität Leipzig (DE), SINTEF (NO), Institut Français du Pétrole (FR). NTUA budget € 273 765.
http://cordis.europa.eu/project/rcn/82055_en.html
[19] "Computer-aided molecular design of multifunctional materials with controlled permeability properties" (MULTIMATDESIGN), NMP Specific Targeted Research Project (STREP) NMP3-CT-2005-013644 funded by the European Commission, 1 March 2005 - 28 February 2008. Partners: GKSS (DE, coordinator), NCSR "Demokritos" (GR, L'Air Liquide S.A. (FR), Research Institute on Membrane Technology (IT), Accelrys Ltd (UK), Universiteit Leiden (NL), MatSim GmbH (CH), A.V. Topchiev Institute of Petrochemical Synthesis (RU), Politecnico di Milano (IT), Università di Bologna (IT), Mesodyn BV (NL). "Demokritos" budget € 173 117.
http://cordis.europa.eu/project/rcn/75362_en.html
[20] "Study of the effect of external pressure (during thermoplastic extrusion) on the morphology and dynamics of industrial polypropylene", PENED 2003 program (Program for Enhancing Research Potential) No 03ΕΔ856 of the Greek GSRT, 1 October, 2005 - 30 July 2009. Partners: University of Ioannina (coordinator), NTU Athens, University of Patras, University of Crete, Plastika Thrakis S.A. NTUA budget: € 62 518.
[21] "Multiscale Modeling of Nanostructured Interfaces for Biological Sensors" (MNIBS), EU-NSF Specific Targeted Research Project (STREP) NMP3-CT-2005-016375 funded by the European Commission, 1 December 2005 - 31 August 2009. Partners: Universidad Politécnica de Madrid (ES, EU coordinator), NTU Athens (GR), ETH-Zürich (CH), University of Wisconsin (US coordinator), Northwestern University, Purdue University. NTUA budget € 283 800.
http://cordis.europa.eu/project/rcn/79822_en.html
[22] "Computational study of the effect of the rate of glass formation on the properties of glassy materials", Carathéodory program funded competitively by the Senate Committee of Basic Research of NTU Athens, 1 February 2007 - 31 January 2009. NTUA budget € 15 000.
[23] "Molecular Modeling of Cavitation in Polymer Melts and Rubbers" (MOCAVIPOL), Dutch Polymer Institute (Engineering Plastics/Rubber Technology) Project Number 650, 1 November 2007 - 31 October 2011. NTUA budget € 331 899.
[24] "Multi-Scale Modeling of Nano-Structured Polymeric Materials: From Chemistry to Materials Performance" (NANOMODEL), FP7-NMP-2007-SMALL-1 Collaborative Project No 211778, funded by the European Commission, 1 November 2008 - 31 October 2011. Partners: BASF SE (DE, coordinator), Technische Universität Darmstadt (DE), NTU Athens (GR), Friedrich-Alexander Universität Erlangen-Nürnberg (DE), Gritche Technologies SARL (FR), Forschungszentrum Jülich GmbH (DE), Culgi BV (NL), Centro Ricerche Plast-Optica SPA (IT), Université de Fribourg (FR), Universitá degli Studi di Trieste (IT), Robert Bosch GmbH (DE). NTUA budget € 294 000.
http://cordis.europa.eu/project/rcn/88888_en.html
[25] "Advanced Materials as CO2 Removers: A Computational Study of CO2 Sorption Thermodynamics and Kinetics" (AMCOS), FP7-NMP-2008-EU-India-2 Collaborative Project No 233402, funded by the European Commission, 1 January 2009 - 31 December 2012. Partners: NTU Athens (GR, EU coordinator), Universität Leipzig (DE), Universitá degli Studi di Sassari (IT), Institut de Recherches sur la Catalyse et l' Environnement de Lyon - CNRS (FR), National Environmental Engineering Research Institute, Nagpur (Indian Coordinator), Institute of Chemical Technology Mumbai, Indian Institute of Technology Madras, Indian Institute of Chemical Technology Hyderabad. NTUA budget € 150 000.
http://cordis.europa.eu/project/rcn/91178_en.html
[26] "Predicting the Properties of Carbonaceous Pitches via Molecular Modeling" (AdvCarbonMatls), FP7-PEOPLE-IIF-2008 Marie Curie International Incoming Fellowship No.234999 to Professor Mark Thies, Clemson University, USA, 1 March 2009 - 28 February 2010. NTUA budget: € 100 110.
http://cordis.europa.eu/project/rcn/90650_en.html
[27] "Molecular Simulations of Glassy Materials", financed by the European Union (European Social Fund - ESF) and Greek national funds through the Operational Program "Education and Lifelong Learning" of the National Strategic Reference Framework (NSRF) - Research Funding Program: Heracleitus II, 1 February 2011 - 31 August 2013. NTUA budget € 38 750.
[28] "Multiscale computational approach to the design of polymer-matrix nanocomposites" (COMPNANOCOMP), FP7-NMP-2011-EU-RUSS Collaborative Project No 295355, funded by the European Commission, 1 October 2011 - 30 September 2014. Partners: Stichting Dutch Polymer Institute (NL, EU coordinator), NTU Athens (GR), Technische Universiteit Eindhoven (NL), Centre national de la recherche scientifique (FR), Centro Europeo dei Polimeri Nanostrutturati SCARL (IT), Universität Ulm (DE), General Electric Deutschland Holding GmbH (DE), Rhodia Operations (FR), Lomonosov Moscow State University (RU), Institute of Macromolecular Compounds St. Petersburg (RU), National Research Centre Kurchatov Institute (RU), Phys Chem Ltd (RU). NTUA budget € 183 130.
http://cordis.europa.eu/project/rcn/101278_en.html http://www.compnanocomp.eu/
[29] "Mesoscopic Simulations of Viscoelastic Properties of Networks", Volkswagen Stiftung, 1 January 2014 - 31 December 2014. Partners: Universität Göttingen (DE), NTU Athens (GR). NTUA budget € 61 500.
http://www.volkswagenstiftung.de/en/funding/information-for-grant-recipients/support-for-europe/grants-2013.html
[30] "Self-Assembly and Dynamics in Metastable States. From Molecular and Supramolecular to Mesoscopic Systems" (META-ASSEMBLY), financed by the European Union (European Social Fund - ESF) and Greek national funds through the Operational Program "Education and Lifelong Learning" of the National Strategic Reference Framework (NSRF) - Research Funding Program: THALIS Project No 379436, 1 January 2012 - 30 September 2015. Partners: University of Ioannina (GR, coordinator), Foundation for Research and Technology FORTH (GR), University of Crete (GR), NTU Athens (GR), Universität Wien (A), Max-Planck Institut für Polymerforschung (DE). NTUA budget € 105 000.
http://excellence.minedu.gov.gr/thales/en/thalesprojects/379436
[31] "Molecular Simulations of Polymer Networks: Stress-Strain Relations, Cavitation, and Dynamics in Confinement", Dutch Polymer Institute Project Number 744, 1 July 2012 - 30 June 2016. NTUA budget € 577 389.
[32] "Computational Lithography for Directed Self-Assembly: Materials, Models and Processes" (COLiSA.MMP), FP7-ICT-2013-11 Collaborative Project No 619793, funded by the European Commission, 1 November 2013 - 31 October 2016. Partners: Fraunhofer-Gesellschaft zur Förderung der angewandten Forschung e.V. (DE, coordinator), Arkema France SA (FR), Agencia Estadal Consejo Superior de Investigaciones Científicas (ES), Universite de Bordeaux 1 (FR), Commissariat à l'Energie Atomique et aux Energies Alternatives (FR), NTU Athens (GR), Georg-August-Universität, Göttingen, Stiftung Öffentlichen Rechts (DE). NTUA budget € 320 837.
http://www.colisa.eu/
http://cordis.europa.eu/project/rcn/110759_en.html/
[33] "Multiscale Simulations of Complex Polymer Systems" (MuSiComPS), Limmat Foundation, Zurich, Switzerland. 1 Match 2015 - 30 April 2018. NTUA budget € 267 485.