TOP Events & Outreach R-CCS Cafe The 189th R-CCS Cafe - part 2
The 189th R-CCS Cafe - part 2
Title
Multi-Scale Simulation to Predict Biodegradability of Plastics
Date | Mon, Jan 27, 2020 |
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Time | 4:10 pm - 4:50 pm |
City | Kobe, Japan |
Place | Lecture Hall (6th floor) at R-CCS |
Language | Presentation Language: English Presentation Material: English |
Speakers |
Abstract
Biodegradable plastics are attracting attention to reduce environmental impact and achieve Sustainable Development Goals, SDGs. We, the computational molecular science research team, are developing theoretical tools to estimate biodegradability of plastics to offer design guideline, by applying materials informatics. I will talk about multi-scale simulators of biodegradation. Changes of molecular weight distributions under degradation are estimated by a macroscopic Monte Carlo simulation. Hydrolysis reaction pathways of polyesters are investigated by nudged elastic band, NEB, as implemented in NTChem, a quantum chemistry package developed by us, and activation energies and heats of reaction are obtained. We are developing models to predict these values from monomer structures.
(Jan 21, 2020)