Structure of Water Molecules inside Nanotubes with Varying Hydrophobicity Using Mole cular Dynamics Simulation

분자동역학 기법을 이용한 나노튜브의 소수성 또는 친수성에 의한 내부 물 분자의 구조 연구

Nanotubes fabricated with diverse materials show different hydrophobic properties. The hydrophobic property is one of key properties for possible applications to ion channels due to their affinity. This study focuses on the structures of water molecules inside nanotubes with varying hydrophobicity using molecular dynamics simulation. Hydrophobicity here is determined by varying the attraction term in Lennard-Jones potential. The number of water molecules inside hydrophilic nanotubes increase, as expected, and their mobilities also increase. This trend is rather discrete with increasing number of water molecules and this discreteness is attributed to hydrogen bond. We plan to perform energy analysis to understand these structural results.