2021 Fiscal Year Research-status Report
Multiscale simulation of reverse osmosis carbon nanotube-polyamide nanocomposite membranes
| Project/Area Number |
19K12001
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| Research Institution | Shinshu University |
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Principal Investigator |
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)
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| Project Period (FY) |
2019-04-01 – 2023-03-31
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| Keywords | Molecular dynamics / desalination / polymerization |
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| Outline of Annual Research Achievements |
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.
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| Current Status of Research Progress |
Current Status of Research Progress
3: Progress in research has been slightly delayed.
Reason
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.
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| Strategy for Future Research Activity |
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.
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| Causes of Carryover |
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.
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