期刊
COMBUSTION AND FLAME
卷 160, 期 4, 页码 766-775出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.combustflame.2012.12.007
关键词
ReaxFF; Endothermic reactions; Supercritical conditions; Aviation fuel; Heat sink capacity
类别
资金
- Air Force Research Laboratory under SBIR [FA8650-11-C-2185]
Endothermic catalytic cracking of hydrocarbon fuels is one of the most effective methods for thermal management in high-speed jet engines. Despite extensive research, improved understanding of fundamental reaction mechanisms and chemical events associated with hydrocarbon cracking reactions remains desirable. In this investigation, we used the ReaxFF force field to investigate the initial reaction pathways involved in hydrocarbon cracking over amorphous silica, hydrated amorphous silica, and amorphous aluminosilicate nanoparticles. We performed ReaxFF simulations at 1750, 1850, and 1950 K on large interface systems (similar to 2250 atoms) composed of an amorphous silica particle surrounded by 100 hydrocarbon molecules. Hydrocarbon cracking proceeded via complex network of reaction pathways and produced hydrogen and a wide range of saturated and unsaturated hydrocarbon products, consistent with experimental results. Analysis of trajectories from ReaxFF simulations showed complex initiation chemistry for thermal and catalytic cracking of 1-heptene. In general, thermal cracking of 1-heptene was mainly initialed by C-C bond scission followed by free radical reaction mechanism, whereas catalytic cracking was predominantly activated by C-C bond scission, protonation and dehydrogenation. This work demonstrates that ReaxFF reactive force field can be a useful approach for examining the complex chemistry associated with hydrocarbon cracking. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据