理化学研究所 計算科学研究センター

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第189回 第2部

第189回 第2部
日時: 2020年1月27日(月)、16:10 - 16:50
場所: R-CCS 6階講堂

・講演題目:Multi-Scale Simulation to Predict Biodegradability of Plastics
・講演者:川嶋 英佑(量子系分子科学研究チーム)
※発表・スライド共に英語

講演要旨: 詳細を見る

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.