Sep 2023
Abstract
Molecular simulations have long been an essential tool in the study of membranes. From the early days of Monte Carlo and Molecular Dynamics methods to the high throughput algorithms of today, these computational techniques have provided invaluable insights into the complex behaviors and interactions within membranes.
Historically, the emphasis of these simulations was on deciphering the fundamental principles that underpin membrane behavior. Processes such as gas separation and reverse osmosis were explored in depth, allowing for a molecular-level understanding.
The present era of molecular simulations is marked by a combination of advanced computational resources and refined algorithm and approaches. This has enabled simulations to be more detailed and accurate, tackling complex challenges and broadening the scope of research. High throughput screening studies have been utilized for large-scale material design studies. There also has been some exploration into integrating emerging technologies like Machine Learning, particularly used for generating algorithms and parameters to be used by traditional simulation techniques.
Looking ahead, the future of molecular simulations in membrane research is bright with potential with exponentially increasing computational power and emerging technologies, allowing more accurate and significantly faster simulations.
In this talk, the molecular simulations of polymers will be approached in a historical perspective, the current methods and software will be introduced and humble predictions for the future are to be made.
Bio
Marcel Balcik has been a Post-doctoral Fellow in Prof. Ingo Pinnau's group at King Abdullah University of Science and Technology since November 2021. He earned his Master’s and PhD degrees from Istanbul Technical University under the supervision of Prof. Goktug Ahunbay. His PhD thesis, titled “Investigation of Plasticization Behavior of Membrane Polymers by a Fully Atomistic Approach,” was awarded "Best PhD Thesis" by ITU in 2022. His research interests span a broad range of molecular simulations, with a particular focus on polymeric membranes.