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

25-September-2018
Diploma thesis presentation: On the 26th of September 2018, Fotis Venetsianou will present his Diploma Thesis, entitled "A Computational Study of the oligomer poly(1,1 dimethylsilacyclobutane) with applications in controlled self-assembly in Lithography through Molecular Dynamics 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 10:00.
Click here for an abstract of the presentation!

16-July-2018
Master thesis presentation: On the 17th of July 2018, Panagiotis Petris will present his Master Thesis, entitled "Thermodynamic Analysis of n-Hexane/Ethanol Binary Mixtures Using Kirkwood-Buff Theory" in front of his three-member examination committee. The presentation will take place in the "Nikos Koumoutsos" hall of the Chemical Engineering building at 16:00.
Click here for an abstract of the presentation!

29-June-2018
During July 2-5, the following group members: Aikaterini Galata, Nikolaos Evaggelou, Matrona Panou, Vasilios Papasimakopoulos and Evaggelos Konialidis, will defend their Diploma Thesis. Details regarding the presentations can be found in the news section.

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




Read all news...
Computational Materials Science and Engineering Group: Objectives

The Computational Materials Science and Engineering (CoMSE) research group at the National Technical University of Athens was instituted in the summer of 2002 with the following objectives:
  • To develop and implement modelling strategies at the atomistic, mesoscopic, and macroscopic levels for understanding and predicting structure-property-processing-performance relations in industrially important materials.

  • To design new, efficient algorithms and new, hierarchical approaches that overcome the limitations of traditional simulation techniques and address the broad spectra of time and length scales governing the behavior of real materials.

  • To elucidate the fundamental processes which shape the performance of materials in specific applications for the purpose of faster and more economical design of new or better materials.


Materials Science and Engineering is often depicted as a tetrahedron having structure, properties, processing, and performance as its apices (S.A. Allen and E.L. Thomas, The Structure of Materials, Wiley: New York, 1998; p 2). Research at CoMSE aims at developing computational methods that can elucidate/predict the relationships symbolized by the tetrahedron.


A major challenge faced by materials modellers is that structure and dynamics are characterized by extremely broad spectra of length and time scales. This is depicted schematically in the figure below for polymeric materials.

Characteristic times and length scales governing the physical properties of polymeric materials.

By comparison, atomistic molecular dynamics simulations on the fastest computers available today can barely track the evolution of materials systems of length scale = 100 nm for times on the order of 100 ns. Clearly, a single modelling or simulation approach cannot address all properties of real-life materials. The development of hierachical, or multiscale modelling approaches is imperative. Such approaches consist of many levels, each level addressing phenomena over a specific window of length and time scales; links between different levels can be established through systematic 'coarse-graining' of the model used to represent the material. At the base of this hierarchy, powerful atomistic simulation algorithms are needed, which can efficiently sample the complex potential energy hypersurfaces of polymeric materials, ensuring equilibration over the relevant time and length scales. The figure below provides a rough picture of how multiscale modelling approaches to the prediction of material properties can be developed.

Multiscale modelling/simulation efforts can guide and complement experimental efforts for materials characterization and new materials development; conversely, experimental measurements are essential for validating the modelling approach. Multiscale modelling can be practised strictly sequentially (separate simulations at different levels, passage of parameters or functional relations from one level to another) or in parallel (simultaneous modelling at different levels and self-consistent zooming in and out between levels).