New approach to construct kinetic model with kinetic montecarlo simulation

2015 Fiscal Year Final Research Report

• Project/Area Number: 26630384
• Research Category: Grant-in-Aid for Challenging Exploratory Research
• Allocation Type: Multi-year Fund
• Research Field: Properties in chemical engineering process/Transfer operation/Unit operation
• Research Institution: Tohoku University
• Principal Investigator: Aoki Hideyuki 東北大学, 工学(系)研究科(研究院), 教授 (40241533)
• Co-Investigator(Kenkyū-buntansha): MATSUSHITA Yohsuke 東北大学, 大学院工学研究科, 准教授 (80431534)
• Co-Investigator(Renkei-kenkyūsha): SAITO Yasuhiro 東北大学, 大学院工学研究科, 助教 (50621033)
• Project Period (FY): 2014-04-01 – 2016-03-31
• Keywords: 多環芳香族炭化水素 / 詳細化学反応機構 / 動的モンテカルロ法 / 密度汎関数法

Outline of Final Research Achievements

To investigate the formation mechanism of polycyclic aromatic hydrocarbon (PAH) with methane, pyrolysis experiment, estimation of reaction rate constant, and kinetic montecarlo (KMC) simulation were conducted. By expriment to pyrolyse hydrocarbons, methane suggested not only to form PAHs but also to inhibit the conversion of other hydrocabons to PAHs. With quantum chemical calculation, the rate constants for each elementaly reaction of methane addition to PAH was estimated. To onduct KMC simulation, we proposed the new algorithm with highly more efficient searching than ever before, and the KMC simulation with methane addition became available. The kinetic mechanism from 3-ring PAHs to 4- or 5-ring PAHs are made.

Free Research Field

化学工学