Nitromethane Decomposition via Automated Reaction Discovery and an Ab Initio Corrected Kinetic Model

Jason  Ford; Stefan  Seritan; Xiaolei  Zhu; Michael N.  Sakano; Md Mahbub  Islam; Alejandro  Strachan; Todd J.  Martínez

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Nitromethane Decomposition via Automated Reaction Discovery and an Ab Initio Corrected Kinetic Model

机译：通过自动反应发现和AB Initio校正动力学模型的硝基甲烷分解

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We explore the systematic construction of kinetic models from in silico reaction data for the decomposition of nitromethane. Our models are constructed in a computationally affordable manner by using reactions discovered through accelerated molecular dynamics simulations using the ReaxFF reactive force field. The reaction paths are then optimized to determine reaction rate parameters. We introduce a reaction barrier correction scheme that combines accurate thermochemical data from density functional theory with ReaxFF minimal energy paths. We validate our models across different thermodynamic regimes, showing predictions of gas phase CO and NO concentrations and high-pressure induction times that are similar to experimental data. The kinetic models are analyzed to find fundamental decomposition reactions in different thermodynamic regimes.

机译：我们从硅反应数据中探索了硝基甲烷分解动力学模型的系统构建。我们的模型是通过使用ReaxFF反应力场的加速分子动力学模拟发现的反应，以计算上可承受的方式构建的。然后对反应路径进行优化，以确定反应速率参数。我们介绍了一种反应势垒校正方案，它将密度泛函理论中精确的热化学数据与ReaxFF最小能量路径相结合。我们在不同的热力学状态下验证了我们的模型，显示了与实验数据类似的气相CO和NO浓度以及高压诱导时间的预测。对动力学模型进行了分析，找出了不同热力学状态下的基本分解反应。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2021年第7期|共14页
作者
Jason Ford; Stefan Seritan; Xiaolei Zhu; Michael N. Sakano; Md Mahbub Islam; Alejandro Strachan; Todd J. Martínez;
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Department of Chemistry and The PULSE Institute Stanford University;

Department of Chemistry and The PULSE Institute Stanford University;

Department of Chemistry and The PULSE Institute Stanford University;

School of Materials Engineering and Birck Nanotechnology Center Purdue University;

School of Materials Engineering and Birck Nanotechnology Center Purdue University;

School of Materials Engineering and Birck Nanotechnology Center Purdue University;

Department of Chemistry and The PULSE Institute Stanford University;

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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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机译：通过自动反应发现和AB Initio校正动力学模型的硝基甲烷分解
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Nitromethane Decomposition via Automated Reaction Discovery and an Ab Initio Corrected Kinetic Model

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