Ahmed S, Eder S J, Dörr N, Martini A
Department of Mechanical Engineering, University of California Merced, 5200 N. Lake Road, Merced, California 95343, United States.
AC2T research GmbH, Viktor-Kaplan-Straße 2/C, 2700 Wiener Neustadt, Austria.
J Phys Chem A. 2024 Jul 11;128(27):5398-5407. doi: 10.1021/acs.jpca.4c00964. Epub 2024 Jun 25.
Thermo-oxidation of biomass is an important process that occurs through a variety of reaction pathways depending on the chemical nature of the molecules and reaction conditions. These processes can be modeled using reactive molecular dynamics to study chemical reactions and the evolution of converted molecules over time. The advantage of this approach is that many molecules can be modeled, but it is challenging to use the large amount of data obtained from such a simulation to determine reaction products and pathways. In this study, we developed a tracking approach to identify the reaction pathways of the dominant reaction products from reactive molecular dynamics simulations. We demonstrated the approach for thermo-oxidation reactions of modified model lignin compounds. For two modified lignin structures, we tracked the evolving chemical species to find the most common reaction products. Subsequently, we monitored specific bonds to determine the individual steps in the reaction process. This combined approach of reactive molecular dynamics and tracking enabled us to identify the most likely thermo-oxidation pathways. The methodology can be used to investigate the thermo-oxidative pathways of a wider range of chemical compounds.
生物质的热氧化是一个重要过程，它通过多种反应途径发生，具体取决于分子的化学性质和反应条件。这些过程可以使用反应分子动力学进行建模，以研究化学反应以及转化分子随时间的演变。这种方法的优点是可以对许多分子进行建模，但利用从这种模拟中获得的大量数据来确定反应产物和途径具有挑战性。在本研究中，我们开发了一种追踪方法，以从反应分子动力学模拟中识别主要反应产物的反应途径。我们展示了该方法用于改性模型木质素化合物的热氧化反应。对于两种改性木质素结构，我们追踪不断演变的化学物种以找到最常见的反应产物。随后，我们监测特定的化学键以确定反应过程中的各个步骤。这种反应分子动力学和追踪相结合的方法使我们能够识别最可能的热氧化途径。该方法可用于研究更广泛化合物的热氧化途径。
