전산 에너지/바이오 소재 연구실

Polymer gel electrolytes are emerging as safe alternative for organic electrolytes in energy storage and wearable devices. Combining polymers with electrolyte solutions or ionic liquids (ILs) enhances the electrochemical stability, mechanical strength and processability while preserving the high conductivity of liquid electrolyte. We’ll systematically study the ion transport and charging mechanisms in polymer gel electrolytes utilizing a machine-learning corrected multi-scale first principles force field. Life has its foundation on water. Not only serving as the solvent media of biology, water plays important role in functional membrane proteins such as in respiration systems, ion channels, ATP synthesis etc. Seeing dynamic pathways of water through complex protein can tell us how the amino acid sequence can communicate with each other, and how they control the reactions that are essential to maintain life. Through multi-scale simulations with the state-of-the-art enhanced sampling techniques we find unique opportunities to answer fundamental questions in life science. ChangYun gave an online seminar to high school students at Kyeongnam Science High School to introduce computational chemistry research. Our lab is a collective of molecular simulation research investigators with an interest in studying the energy/bio soft materials. Molecular simulation is performed to quantitatively analyze the structure, dynamics, thermodynamics and reaction kinetics of several systems from the physical models given. Our mission is not only to provide the microscopic understanding of various molecular-level phenomena, but also to develop the advanced computational techniques / algorithms to properly capture the underlying physics and enhance the predictive power of molecular simulation.