| 研究実績の概要 |
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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| 現在までの達成度 (区分) |
現在までの達成度 (区分)
2: おおむね順調に進展している
理由
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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