Atomistic chemical computation of Olefin polymerization reaction catalyzed by (pyridylamido)hafnium(IV) complex: Application of Red Moon simulation,Journal of Computational Chemistry

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Atomistic chemical computation of Olefin polymerization reaction catalyzed by (pyridylamido)hafnium(IV) complex: Application of Red Moon simulation
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2018-10-23 , DOI: 10.1002/jcc.25707
Kentaro Matsumoto ₁ , Masayoshi Takayanagi _{2,

3} , Yuichi Suzuki _{3,

4} , Nobuaki Koga _{3,

4,

5} , Masataka Nagaoka _{3,

4,

5,

6}

Affiliation

We have realized the microscopic simulation of olefin polymerization, that is, the simulation of the catalytic polymerization (CP) reaction system composed of (pyridylamido)hafnium(IV) complex as the catalyst. For this purpose, we adopted Red Moon (RM) method, a novel molecular simulation method to simulate the complex reaction system. First, according to the previous research, with the help of the QM calculation, we proposed a model system and elementary processes and explained the theoretical treatment of the simulation by the RM method (the RM simulation). In addition, we also proposed a macroscopic simulation based on chemical kinetics simulation. Then, we performed two simulations and compared them in terms of the effective time evolution of the three macroscopic physical quantities, the number‐average molecular weight Mn, the mass‐average molecular weight Mw, and the molar‐mass dispersity ĐM. The comparison showed that the two simulations are in quantitative or partially qualitative agreement with each other. Therefore, it is concluded that the RM simulation could not only simulate the CP reaction process microscopically, but also it is connected essentially to reproduce the time evolution of the macroscopic physical quantities on the basis of its microscopic simulation data. © 2018 Wiley Periodicals, Inc.

中文翻译：

(吡啶氨基)铪(IV)配合物催化烯烃聚合反应的原子化学计算：红月模拟的应用

我们实现了烯烃聚合的微观模拟，即以（吡啶氨基）铪（IV）配合物为催化剂的催化聚合（CP）反应体系的模拟。为此，我们采用了一种新的分子模拟方法 Red Moon (RM) 方法来模拟复杂的反应系统。首先，根据前人的研究，借助QM计算，我们提出了模型体系和基本过程，并解释了RM方法（RM模拟）模拟的理论处理。此外，我们还提出了基于化学动力学模拟的宏观模拟。然后，我们进行了两次模拟，并根据三个宏观物理量的有效时间演变、数均分子量 Mn、质均分子量 Mw 和摩尔质量分散度 ĐM。比较表明，这两种模拟在定量或部分定性上相互吻合。因此，可以得出结论，RM模拟不仅可以在微观上模拟CP反应过程，而且在其微观模拟数据的基础上，本质上还可以再现宏观物理量的时间演化。© 2018 Wiley Periodicals, Inc. 但它本质上也与在其微观模拟数据的基础上再现宏观物理量的时间演化有关。© 2018 Wiley Periodicals, Inc. 但它本质上也与在其微观模拟数据的基础上再现宏观物理量的时间演化有关。© 2018 Wiley Periodicals, Inc.

更新日期：2018-10-23

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