Molecular Mechanism of a New Permeable Membrane for Desalination

2015 Fiscal Year Final Research Report

• Project/Area Number: 25630070
• Research Category: Grant-in-Aid for Challenging Exploratory Research
• Allocation Type: Multi-year Fund
• Research Field: Thermal engineering
• Research Institution: Keio University
• Principal Investigator: Yasuoka Kenji 慶應義塾大学, 理工学部, 教授 (40306874)
• Project Period (FY): 2013-04-01 – 2016-03-31
• Keywords: 分子動力学シミュレーション / 淡水化 / カーボンナノチューブ / アクアポリン

Outline of Final Research Achievements

Aquaporins (AQPs), which transport water molecules across cell membranes, are involved in many physiological processes.Using all-atom molecular dynamics simulations, we analyze water transportation and fluctuations of amino acids within AQP1. The amino acids exhibit 1/f fluctuations, indicating possession of long-term memory. Moreover, we find that water molecules crossing the ar/R region obey a non-Poisson process.
Molecular dynamics simulations are performed to investigate the effect of an electric field on water-methanol separation by carbon nanotubes (CNTs) with diameters of 0.81 to 4.07 nm. Under an electric field, water molecules strongly prefer to occupy the CNTs over methanol molecules, resulting in a separation effect for water. More interestingly, the separation effect for water does not decrease with increasing CNT diameter. Formation of water structures in CNTs induced by an electric field has an important role in the separation of water from methanol.

Free Research Field

熱工学