| Project/Area Number |
19K12001
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Review Section |
Basic Section 60100:Computational science-related
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| Research Institution | Shinshu University |
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Principal Investigator |
Cruz Rodolfo 信州大学, 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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| Project Status |
Discontinued (Fiscal Year 2022)
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| Budget Amount *help |
¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
Fiscal Year 2021: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2020: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2019: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
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| Keywords | 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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| Outline of Research at the Start |
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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| Outline of Annual Research Achievements |
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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