Self-assembly of architected macromolecules: Bridging a gap between experiments and simulations
Ji Woong Yu, Changsu Yoo, Suchan Cho, Myungeun Seo*, YongJoo Kim* (First author)
Multiscale Molecular Computational Chemistry Lab
We build computer models and machine-learning tools to explain how molecular motion shapes liquids, polymers, and nanomaterials across scales.
Woven framework COF-505
Multiscale
We choose the level of detail that matches the question, from electronic changes during a reaction to the collective motion that shapes a material.
Density Functional Theory (DFT)
DFT calculates how electrons are distributed, revealing energy changes, atomic forces, and reactive regions for selected molecular structures.
Learn moreMachine-Learning Force Fields
A model trained on quantum calculations predicts forces for reactive and aqueous simulations at larger sizes and longer times than direct electronic calculations.
Learn moreAll-Atom Molecular Dynamics
All-atom molecular dynamics follows every atom with fixed interaction rules, reaching the trajectories needed to study structure, transport, and relaxation.
Learn moreMesoscale Modeling
Coarse-graining groups several atoms into simplified units to reach larger systems and longer collective motion.
Learn moreRecent Publications
Two-Regime Conformation of Grafted Polymer on Nanoparticle Determines Symmetry of Nanoparticle Self-Assembly
Ji Woong Yu, Hongseok Yun*, Won Bo Lee*, YongJoo Kim* (First author)
Spatiotemporal characterization of water diffusion anomalies in saline solutions using machine learning force field
Ji Woong Yu, Sebin Kim, Jae Hyun Ryu, Won Bo Lee*, Tae Jun Yoon* (First author)
Lab News
Recruiting Undergraduate Researchers
Yu Lab welcomes undergraduates from chemistry, chemical engineering, physics, materials science, computing, and related fields, including beginners in molecular simulation.
Yu Lab Launches at Ajou University
Yu Lab opens at Ajou University to develop molecular simulation and machine-learning methods for liquids, polymers, and nanomaterials.