Manabu Fujii Lab, Department of Civil and Environmental Engineering, School of Environment and Society, Tokyo Institute of Technology


水処理系での汚染物質の反応予測・評価のための理論モデルの構築: 量子化学計算と分子動力学シミュレーション / Development of a theoretical model for predicting reaction pathway of contaminants in water treatment systems: Quantum chemical calculation and molecular dynamic simulation


Historically, the water environment engineering field originated in sanitary engineering for water supply and sewage systems and was later systematized to include environmental pollution. Since the water pollution and sanitation is characterized as an empirical discipline that focuses on experiments and investigations in biology, chemistry, medicine, etc. On the other hand, in the future, when there are concerns about the deterioration of water source quality due to emerging pollutants (more than 100,000 chemical substances, including pharmaceuticals and pesticides, are used in modern society) and the increased reuse of treated sewage water due to water shortages, we ideally need to understand the dynamics of all molecules present in water in advance to realize sustainable, safe and secure water use. It is desirable to establish a comprehensive monitoring and management system. Therefore, it is necessary to evaluate the efficiency of water treatment by monitoring water quality indices using classical empirical approach, as well as by complementing them with predicted values obtained by theoretical methods. The objective of this research is to construct a theoretical model for precise prediction of the reaction path of pollutants in water treatment systems by utilizing knowledge and techniques from different fields, such as quantum chemistry and theoretical chemistry, which describe the most fundamental behavior of atoms (see figure). So far, through a project funded by a Grant-in-Aid for Scientific Research (KAKENHI), we have carried out quantum chemical calculations for the oxidative decomposition of phenol by hydroxyl radicals, and theoretical estimation of the decomposition mechanism and reaction pathways of phenolic pollutants is being carried out. This research will lead to the selection of a reaction pathway that avoids toxic intermediates for living organisms and to the development of an energy-saving treatment method that improves the efficiency of the reaction.

量子化学計算によるOHラジカルを介したフェノール酸化反応機構の予測 / Prediction of reaction mechanism for OH radical-mediated phenol oxidation using quantum chemical calculation (figure from Dwinandha et al 2022)

OHラジカルによるフェノールの酸化経路 / Phenol oxidation pathway with hydroxyl radical (figure from Dwinandha et al 2022)


フェノールからカテコールおよびヒドロキノンへのフェノール酸化経路のエネルギープロフィール / Energy profile of phenol oxidation pathway to catechol and hydroquinone relative to phenol (figure from Dwinandha et al 2022)

新興汚染物質による環境水汚染と高度処理(背景)/ Environmental Water Pollution and Advanced Treatment by Emerging Contaminants (Background)

関連文献 / Reference

東京工業大学 環境・社会理工学院 土木・環境工学系 藤井 学 研究室 〒152-8552 東京都目黒区大岡山2-12-1-M1-22 / TEL: 03-5734-3687 / E-mail: fujii.m.ah(at)
Manabu Fujii Lab, Department of Civil and Environmental Engineering, School of Environment and Society, Tokyo Institute of Technology, 2-12-1-M1-22, Ookayama, Meguro-ku, Tokyo 152-8552, Japan / TEL: +81-3-5734-3687 / E-mail: fujii.m.ah(at)