Fall '21 Department Seminars with Dr. Erol Yıldırım
Title: Applications of Multiscale Modeling Methods on Soft Matter Materials
Speaker: Dr. Erol Yıldırım
Department of Chemistry, Middle East Technical University
Date: December 14, 2021, Tuesday
Dr. Yıldırım’s research focuses on calculating how molecular structures and dynamics of soft matter molecular systems are related to their functions by using molecular modeling methods. Multi-scale modeling methods were used in most of his studies which combines existing and emerging methods to bridge the different time and length scales. Applications of multiscale molecular modeling methods starting from first principle calculations and mapping its accurate results to parametrize higher scale methods such as MD simulations and coarse-grained MD methods, that require careful transition between structures, distances and methods.
Each transition to larger scale requires an increase in system size, length scale and time scale, as well as a simplification of the theoretical models by losing accuracy as low as possible. A proper linkage of electronic-structure theory to determine structures, interactions and atomic charges, statistical methods to calculate mixing energies, phase behaviors and packing motifs of constituents are some of the crucial steps to describe the physics and chemistry that govern the physical properties of soft matter under realistic temperature and pressure conditions. Dr Yıldırım will present his results based on the DFT calculations, MD simulations and coarse-grained MD simulations to elucidate mechanism of self-assembly and self-organizations in different soft matter systems such as polyurethanes, polyelectrolytes and polymer-nanocomposites. In addition, his recent studies on the applications of these methods on organic electronic materials will be presented.
Short Biography of the Speaker:
Erol Yıldırım received his Bachelor in Science degree from Bilkent University Department of Chemistry in 2002. He had M.Sci. degree in 2005, and Ph.D. degree in 2012 from İstanbul Technical University Department of Chemistry supervised by Prof Mine Yurtsever. Dr. Yıldırım visited High Performance Computing Centers in Italy and Netherlands during his Ph.D. studies on molecular modeling of polymer-clay composites. He worked as postdoctoral researcher in Aalto University in Finland for a year on the molecular dynamics simulation of thermoresponsive polyelectrolyte systems in collaboration with Texas A&M University. Erol Yıldırım studied as postdoctoral researcher in Fiber and Polymer Science Program at North Carolina State University between 2015-2017, to investigate how the degradation reaction mechanisms and kinetics of polyesters are affected by chemical and physical environment as a part of industrial project supported by Eastman Company. He worked as a research scientist between 2017-2019 in Agency for Science, Technology and Research (A*STAR) Singapore, studied on the environmentally friendly source of ambient energy harvesting via organic thermoelectrics. He is currently having Assistant Professor position in METU Department of Chemistry. His work is centered around developing and applying simulation techniques to optimize the properties of soft materials, starting from the molecular building blocks at nanoscale and working toward the microscopic scales. He published more than 40 papers, and presented his results in more than 40 national and international meetings.