Functional Design of Soft Materials

Functional polymers play essential roles in many modern technologies. For example, reverse osmosis (RO) membranes contain nanoscale pores that selectively remove ions, viruses, and other solutes from water, enabling applications such as seawater desalination and water purification. Self-healing polymers, in contrast, are materials capable of autonomously repairing microscopic damage.

What molecular features give rise to these remarkable properties? Why do some polymers exhibit selective transport or self-healing behavior while others do not? Multiscale MD simulations provide a powerful framework for addressing these questions by predicting polymer dynamics and their interactions with water molecules. In combination with vibrational analyses such as infrared and Raman spectroscopy, these approaches allow us to probe polymer–water interactions and the microscopic mechanisms that govern polymer function.

Functional Polymer Research

• Anharmonic Vibrational Analysis
• Reverse Osmosis (RO) Membranes
• Mechanisms of Self-Healing Polymers