The Polymer Society of Korea

Abstract

Soft interfaces and surface adsorption phenomena govern the macroscopic performance of functional materials ranging from biological organelles to energy storage devices and chemical sensors. However, the microscopic mechanisms driving these interfacial behaviors often remain elusive due to the complexity of probing buried soft boundaries experimentally. In this presentation, we highlight recent advances in predictive molecular dynamics (MD) simulations that unravel the fundamental structure-property relationships at various complex interfaces. We specifically examine how key microscopic factors—such as surface polarization effects, electrostatic correlations, and molecular flexibility—dictate the macroscopic behavior. These case studies collectively illustrate the power of predictive molecular simulations in guiding the rational design of soft material interfaces for diverse applications.