2019 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 |
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 – 2022-03-31
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Keywords | molecular dynamics / water diffusion / computational physics / reverse osmosis membrane / nanotubes |
Outline of Annual Research Achievements |
I have been working on the parameterization of 40 micropollutants using two different force fields: OPLS and CHARMM. The prepared force field files of micropollutants have been tested in pure water using he diffusion coefficient to validate them. In order to accurately assign the charges to the atoms in these molecules, quantum mechanical calculations at the cc-pVNZ level and the Generalized Born implicit solvent model have been conducted. We included also new structures based on carbon nanomaterials topologies, such as fullerene, gyroids, graphene and graphene oxide. Comparison of these molecules will help to understand the role of CNT defects such as doping, edges, vacancies, etc.
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Current Status of Research Progress |
Current Status of Research Progress
2: Research has progressed on the whole more than it was originally planned.
Reason
The project is going on schedule. We recently submitted a manuscript to nanoscale where simulations of water diffusion in the PA membrane were compared with a cellulose-nanofiber membrane. Such comparison with other models will help to understand the role of the carbon nanotubes in our membranes. Unlike carbon nanotubes, the cellulose nanofibers are highly hydrophilic, and such difference is key to understand the role of hydrophobic interactions in our membranes. The collaboration with groups outside Japan has been delayed due to the Corona virus travel restrictions, but we have implemented zoom meetings to carry out the project without delay.
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Strategy for Future Research Activity |
-We need to assess the importance of a) polarizable amide bonds and b) CNT-PA interactions during water permeation simulations. -We should implement an algorithm to parameterize small molecules using quantum mechanical calculations obtained in a systematized method. Such algorithm would be of great use for the community working on the simulation of small organic compounds. -We are planning to develop our own method to accelerate molecular dynamics simulations using machine learning. Ideally, we should train the model using trajectories obtained under different equilibrium settings and extrapolate the model to permeation simulations.
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Research Products
(2 results)