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

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

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.

19 June 2019
On June 28, Professor Masao Doi from Beihang University, will make a presentation with the following title: "When droplets of colloidal solutions dry on a substrate". 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.

14 May 2019
Mrs Marnie Papamatthaiou made an article regarding CoMSE Lab, published in tanea.gr! Click here for the full article.

7 March 2019
Ph.D. thesis presentation: On the 12th of March 2019, Panagiotis-Nikolaos Tzounis will present his Ph.D. Thesis, entitled "Prediction of Conformational and Mixing Properties of Polymers relevant to Lithographic Applications through Atomistic Simulations" in front of his seven-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

4 March 2019
Ph.D. thesis presentation: On the 7th of March 2019, Aris Sgouros will present his Ph.D. Thesis, entitled "Atomistic and Mesoscopic Simulations of the Interfacial Dynamics of Polymer Melts" in front of his seven-member examination committee. The presentation will take place in the "Nikos Koumoutsos" hall of the Chemical Engineering building at 10:30. Click here for an abstract of the talk

15 February 2019
Diploma thesis presentation: On the 18th of February 2019, Evgenia Kountoupi will present her Diploma Thesis, entitled "Application of the MARTINI force field to coarse-grained atomistic simulations" in front of her 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




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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).