Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations
Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations
复制标题
DOI：
10.1021/acs.jctc.5b00201
复制
发表时间：
2015-06-01
影响因子：
5.5
通讯作者：
Leonhard, Kai
中科院分区：
文献类型：
--
作者：
Dontgen, Malte;Przybylski-Freund, Marie-Dominique;Leonhard, Kai
我们提供了一种方法，通过识别、量化和评估经典轨迹的基本反应，从反应分子动力学模拟中推导出定量反应模型。模拟初始阶段的甲烷氧化是用来证明我们的方法。途径和速率与现有文献数据的一致揭示了反应分子动力学研究在开发定量反应模型方面的潜力。
We provide a methodology for deducing quantitative reaction models from reactive molecular dynamics simulations by identifying, quantifying, and evaluating elementary reactions of classical trajectories. Simulations of the inception stage of methane oxidation are used to demonstrate our methodology. The agreement of pathways and rates with available literature data reveals the potential of reactive molecular dynamics studies for developing quantitative reaction models.