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

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...
Directed Self-Assembly (DSA) of Copolymers

When two or more different monomers unite together to polymerize, their result is called as copolymer. Block Copolymers is a special kind of copolymers which are composed of two more chemically distinct, and frequently immiscible, polymer blocks covalently bound together.


Figure 1: (top) 3D representation of a PS-b-PMMA copolymer chain (bottom) depicted as a simple two-color chain for simplicity [REF].

Block copolymers are able to self-assemble into highly ordered lamellar, cylindrical, spherical and network morphologies. The ultimate morphology of the microphase system is determined from the Flory-Huggins interaction parameter, χAB , the degree of polymerization, N, and the relative composition fractions fA and fB.


Figure 2: Schematics of thermodynamically stable diblock copolymer phases [REF].

Self-assembling materials and especially block copolymers are very attractive for patterning and fabricating structures at the nanoscale.

Nanostructures and functional devices fabricated using block copolymers, including quantum dots, magnetic storage media, flash memory devices, semiconductor capacitors, photonic crystals, and nanopores have either required or benefited from the highly ordered and periodic nature of the self-assembled material.

Directed self-assembly (DSA) of block copolymers is one of the most promising techniques to enable the continued miniaturization of integrated circuits. It combines top-down photolithography of guiding patterns with engineered new materials and processes to facilitate cost effective bottom-up techniques for pattern density multiplication and defect rectification.


Figure 3: DSA technique combines top-down photolithography with the self-assembly of BCPs [REF].

Co.M.S.E. group develops atomistic and coarse-grained models which will be invoked to guide the selection of high χ BCPs, as well as the selection of substrates for their self-organization. Atomistic models of liquid oligomeric analogs of the blocks under consideration will be employed within molecular dynamics simulations to assess χ parameters. The same models will be simulated adjacent to the substrates under consideration to assess interfacial tensions and enthalpies of adsorption, hence the affinities of the blocks for the substrates.

Relevant projects

[1] EU CoLiSA.MMP, Computational Lithography for Directed Self-Assembly: Materials, Models and Processes.
http://www.colisa.eu/
http://cordis.europa.eu/project/rcn/110759_en.html/