MAT Seminar

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Title: Hierarchical multi-scale simulations for metal adhesion and properties of thermoset coatings

Abstract: Computer simulations are useful tools to investigate molecular structure of materials at small scales which is difficult to obtain by experimental techniques. By careful use of molecular simulation techniques, we can observe, predict and study material properties at different levels of interest. We strive to perform molecular simulations to estimate properties of cross-linked polymers either in bulk or in contact with a solid metal substrate. We use a coarse-grained simulation technique referred as Dissipative Particle Dynamics in combination with all-atom Molecular Dynamics. In this talk, the extension of this very widely used mesoscopic simulation method to variable bead volumes; together with the procedure to quantify polymer-metal interactions at the coarse-grained scale will be discussed. Moreover, the multi-scale approach constructed for the projection of mesoscopic output coordinates to the macroscopic material properties (e.g. Poisson's ratio, elastic modulus, glass transition temperature and interfacial energies) will be highlighted. In the final part, I would like to give a summary on how the mesoscopic simulations are used in a combined simulation-experimental approach for predicting the self-replenishing ability of thermoset coatings.

Biography: Gökhan Kaçar studied Chemical Engineering at Boğaziçi University and graduated with B.Sc. degree in 2006. Later, he moved to Sabancı University for his masters studies in Materials Science and Engineering. After completion of M.Sc. degree in 2009, he joined to the group of Prof. Gijsbertus de With in Laboratory of Materials and Interface Chemistry at Eindhoven University of Technology as a Ph.D. student. In January 2014, he got his Ph.D. degree and rightafter started to work as a post-doctoral researcher in the same group and in Dutch Polymer Institute (DPI) where he is now performing multi-scale simulations on the self-replenishing high surface energy hydrophilic coatings in close collaboration with leading experimental groups in academia and in industry.