Multiscale Computational Chemistry Based on Quatum Theory for Suppresion of Biofilm Growth

2019 Fiscal Year Final Research Report

• Project/Area Number: 18K19662
• Research Category: Grant-in-Aid for Challenging Research (Exploratory)
• Allocation Type: Multi-year Fund
• Review Section: Medium-sized Section 58:Society medicine, nursing, and related fields
• Research Institution: Tohoku University
• Principal Investigator: Hatakeyama Nozomu 東北大学, 未来科学技術共同研究センター, 准教授 (50312666)
• Project Period (FY): 2018-06-29 – 2020-03-31
• Keywords: 衛生工学 / 水回り / 超高速化量子分子動力学法

Outline of Final Research Achievements

In order to keep the sanitary conditions around the kitchen, toilet, and bathroom clean and to maintain a comfortable living environment, a theoretical analysis method is required to propose hygienic materials, surface treatments, and operating conditions that prevent the growth of biofilm stains. Therefore, based on the ultra-accelerated quantum molecular dynamics method, by applying the particle-level dynamic Monte Carlo method and the macro-level computational fluid dynamics that deal with the bacterial cells, a completely new "Quantum-Based Multiscale Computational Chemistry" in the field of hygiene engineering was established.

Free Research Field

計算化学

Academic Significance and Societal Importance of the Research Achievements

量子論に立脚した汚れの理論シミュレーションを構築しながら，バイオフィルム成長の抑止を目的として理論的な解析を行う本研究は，他に例を見ない．これまでの実験則に基づくバイオフィルム成長の解析研究を超えて，量子論に基づくエネルギー解析をベースとした理論的なマルチスケール計算化学によって，素材，表面形状，表面修飾，化学活性元素種の利用などを提案することで，衛生工学における材料設計を根本的に革新し得る．