| 研究課題/領域番号 |
19K12001
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| 研究種目 |
基盤研究(C)
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| 配分区分 | 基金 |
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| 応募区分 | 一般 |
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| 審査区分 |
小区分60100:計算科学関連
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| 研究機関 | 信州大学 |
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研究代表者 |
Cruz Rodolfo 信州大学, 先鋭材料研究所, 特任教授 (30597878)
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| 研究期間 (年度) |
2019-04-01 – 2023-03-31
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| 研究課題ステータス |
中途終了 (2022年度)
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| 配分額 *注記 |
3,900千円 (直接経費: 3,000千円、間接経費: 900千円)
2021年度: 1,170千円 (直接経費: 900千円、間接経費: 270千円)
2020年度: 1,560千円 (直接経費: 1,200千円、間接経費: 360千円)
2019年度: 1,170千円 (直接経費: 900千円、間接経費: 270千円)
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| キーワード | Reverse osmosis / desalination / nanocomposite membranes / diffusion / molecular dynamics / Molecular dynamics / polymerization / water diffusion / hydration / polymer network / computational physics / reverse osmosis membrane / nanotubes / Computational physics |
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| 研究開始時の研究の概要 |
In this project we will study the water difussion in nanocomposite membranes of polyamide and carbon nanotubes, and will make emphasis on two points: scalability and the use of molecular dynamics derived thermodynamic properties. We will also use the charge equilibration method and expand the molecular dynamics methods to carry out an empiric stochastic diffusion analysis. We will implement recent technological innovations in molecular dynamics, such as GPU-based computers, implementation of parallel processing, and new tools based in artificial intelligence and machine learning.
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| 研究実績の概要 |
We published a paper in a high-impact factor journal (Nanocomposite desalination membranes made of aromatic polyamide with cellulose nanofibers: synthesis, performance, and water diffusion study, Nanoscale 2020) and presented results in several meetings: "Study of Water Diffusion across Nanocomposite Reverse Osmosis Membranes: A Combined Molecular Dynamics and Kinetic Monte Carlo Approach", 2019 Materials Research Society Fall Meeting; "Nanocomposite reverse osmosis membranes with carbon nanotubes: Experimental and theoretical studies", 2019 Asian Water Reuse Symposium; "Synthesis and Characterization of Cellulose Nanofiber Reinforced Aromatic Polyamide Membranes", 2020 Virtual MRS Spring/Fall Meeting & Exhibit, Boston USA; and " Quasi-2D Polyamides Reinforced with 1D Nanotubes and Nanofibers for Novel Desalination Membranes", 2021 MRS Fall Meeting.
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