Computational Materials Science and Engineering Group

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

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.

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).