Multiscale simulation of reverse osmosis carbon nanotube-polyamide nanocomposite membranes

2021 年度 実施状況報告書

• 研究課題/領域番号: 19K12001
• 研究機関: 信州大学
• 研究代表者: Cruz Rodolfo 信州大学, 先鋭領域融合研究群先鋭材料研究所, 特任教授 (30597878)
• 研究期間 (年度): 2019-04-01 – 2023-03-31
• キーワード: Molecular dynamics / desalination / polymerization

研究実績の概要

We compared two different force fields (reax and GAFF) to calculate the diffusion of water in plain polyamide. We parameterized the new polymer we are using for a new generation of membranes. It is a polyamide based on piperazine. We carried out the study of molecular dynamics of two different systems: perfluoroalkylated compounds and phthalate compounds. We submitted one extended abstract to participate in the Innovation Driven Desalination Conference in Jedda, but it was postponed due to COVID alert. Some of the water difussion calculations were included in the following paper: Antifouling performance of spiral wound type module made of carbon nanotubes/polyamide composite RO membrane for seawater desalinatio. Juan L Fajardo-Diaz, Aaron Morelos-Gomez, Rodolfo Cruz-Silva, Akito Matsumoto, Yutaka Ueno, Norihiro Takeuchi, Kotaro Kitamura, Hiroki Miyakawa, Syogo Tejima, Kenji Takeuchi, Koichi Tsuzuki, Morinobu Endo, Desalination, 523, 115445.

現在までの達成度 (区分)

3: やや遅れている

理由

We should carry out additional experiments of water permeation and water adsorption to complement the calculations done using molecular dynamics.
We should derive a general expression to empirically predict water diffusion in polyamides.

今後の研究の推進方策

We will finish the project by publishing the results of the diffusion of perfluoro alkylated compounds and the phthalates in polyamide.
We will publish a tool for the parameterization of polyamides.

次年度使用額が生じた理由

Because of the suspension of travel I moved the money to the next fiscal year. I a planning to attend the Boston MRS conference in November 2022.

研究成果

• [雑誌論文] Antifouling performance of spiral wound type module made of carbon nanotubes/polyamide composite RO membrane for seawater desalination (2022)
  • 著者名/発表者名: Fajardo-Diaz Juan L.、Morelos-Gomez Aaron、Cruz-Silva Rodolfo、Matsumoto Akito、Ueno Yutaka、Takeuchi Norihiro、Kitamura Kotaro、Miyakawa Hiroki、Tejima Syogo、Takeuchi Kenji、Tsuzuki Koichi、Endo Morinobu
  • 雑誌名: Desalination 巻: 523 ページ: 115445～115445
  • DOI: 10.1016/j.desal.2021.115445