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.)

9 May 2024
A summer school/Workshop is organized by the Department of Mathematics of the University of the Aegean, in cooperation with the Hellenic Society of Rheology (HSR). Τhe event is open to all M.Sc. and Ph.D. students, post-docs, scientists and engineers conducting research or interested in the field of rheology and fluid mechanics. The program will consist of 6 short courses, invited lectures, a poster session and a limited number of oral presentations. All topics in theoretical, computational, and experimental rheology are welcome. Click here for more information.

28 March 2024
The Chemical Engineering department of the Technical University of Denmark (DTU) is seeking a motivated PhD student who is willing to be part of a world-leading research environment and contribute to the development of thermodynamic models and algorithms for electrolyte solutions. The appointment of this PhD position will be at the Center for Energy Resources Engineering (CERE), Department of Chemical and Biochemical Engineering. Click here for more information.

PhD and Postdoctoral opportunities in Applied Knot Theory at ASU. Click here for more information.
6 December 2023
PhD and Postdoctoral opportunities in Applied Knot Theory at ASU. Click here for more information.

20 November 2023
Two PhD positions are available within the framework of the European Network "ReBond". Click here and here for more information.

19 September 2023
PhD position available in Computational Chemistry/Polymers Degradation funded by PlasticUnderground Marie Curie ITN. Click here for more information.

2 September 2023
Masters, PhD, Postdoctoral and Project-Manager positions are available at FORTH-IESL in the field of Synthesis, Experiments and Modelling/Simulations of Soft Matter systems (with emphasis in Polymers and Colloids) for Green and sustainable applications. Click here for more information.

2 September 2023
A PhD position on molecular-dynamics simulations of thermomechanical behaviour of epoxy-copper interfaces is available starting from January 2024 in the Soft Matter and Biological Physics (SMB) group of the Applied Physics department of TU/e. The project will be supervised by prof. dr. Alexey Lyulin. Click here for more information.

12 June 2023
On Friday, the 7th of July, 2023, two distinguished professors from the USA will visit the Computational Materials Science and Engineering (CoMSE) group at NTUA: Professor Bradley Chmelka (Department of Chemical Engineering, University of California, Santa Barbara) and Professor Eleni Panagiotou (School of Mathematical and Statistical Sciences, Arizona State University). In the context of their visit they will give lectures on their research work, with the following titles:
Prof. Bradley Chmelka; Compositional and structural order at inorganic-organic interfaces.
Prof. Eleni Panagiotou; Novel topological metrics of entanglement in polymers. The lectures will be given in the Koumoutsos room of the School of Chemical Engineering at NTU Athens, starting at 14:00. Click here for more information.

25 April 2023
The 2023 European Conference on Computational and Theoretical Chemistry, co-organized by the Greek Chemists Association and the Division of Computational and Theoretical Chemistry of the European Chemical Society will be held in Thessaloniki, 27-31 August 2023. Click here for more information.

06 April 2023
Doctoral thesis presentation: On Monday, April 24, our PhD student, Mr. Constantinos Revelas, will defend his Doctoral thesis, entitled: "Development of Self-Consistent Field Theory Models for Predicting the Structure and Properties of Inhomogeneous Polymer Systems: Application in Nanocomposite Materials" in front of his seven-member examination committee. The defense will take place at the Koumoutsos room of the Chemical Engineering School at 13:00.
Click here to read an extended summary of the PhD.

04 April 2023
Sincerest congratulations to our group leader, Prof. Doros Theodorou, on publishing his autobiography in the Journal of Physical Chemistry B. It is published as a special issue (Festschrift) on the occasion of his 65th birthday. The special issue was edited by Ed Maginn, Ioannis Economou, Randy Snurr, and Arup Chakraborty.
Click here to see the cover page or here to access the complete virtual special issue.

03 April 2023
Sincerest congraluations to our PhD students, Mr. Georgios Mikaelian and Mr. Fotis Venetsanos, on winning a doctoral fellowship from the Hellenic Foundation of Research and Innovation (aka ELIDEK). Very well deserved!

24 March 2023
Multiple postdoc positions available at MIT in the research laboratory of Richard Braatz on the integrated continuous manufacturing of mRNA-based biotherapeutics.
Click here to find more details on the position and submission process.

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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.