A combined DFTB nanoreactor and reaction network generator approach for the mechanism of hydrocarbon combustion,Chemical Communications

当前位置： X-MOL 学术 › Chem. Commun. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

A combined DFTB nanoreactor and reaction network generator approach for the mechanism of hydrocarbon combustion
Chemical Communications ( IF 4.3 ) Pub Date : 2021-10-13 , DOI: 10.1039/d1cc04736a
Jiawei Bai _{1,

2,

3} , Xingchen Liu _{1,

3} , Tingyu Lei _{1,

3} , Botao Teng ₄ , Xiaodong Wen _{1,

2,

5}

Affiliation

We explored the mechanism of ethylene combustion by combining a density functional tight-binding based nanoreactor molecular dynamic method (DFTB-NMD) and a hidden Markov model (HMM) based reaction network generator approach. The results demonstrate that the DFTB-NMD is a promising method to predict the mechanism of complicated combustion reactions.

中文翻译：

用于碳氢化合物燃烧机理的组合 DFTB 纳米反应器和反应网络发生器方法

我们通过结合基于密度泛函紧束缚的纳米反应器分子动力学方法 (DFTB-NMD) 和基于隐马尔可夫模型 (HMM) 的反应网络发生器方法来探索乙烯燃烧的机制。结果表明，DFTB-NMD 是一种预测复杂燃烧反应机理的有效方法。

更新日期：2021-10-26

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11