Blending effect between n-decane and toluene in oxidation: a ReaxFF study. Issue 1 (2nd January 2018)

• Record Type: Journal Article
• Authors: Song, Ke-Feng; Ji, Guang-Fu; Kumari, Kotni Meena; Wei, Dong-Qing
• Is Part Of: Molecular simulation. Volume 44:Issue 1(2018)
• Page Start: 21
• Page End: 33
• Publication Date: 2018-01-02
• Subjects: n-decane -- toluene -- ReaxFF -- H/C ratio -- lifetime -- H abstraction; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2017.1334882
• Languages: English
• ISSNs: 0892-7022

Abstract

Abstract: We studied dependency of toluene oxidation-blended n-decane on blending ratio and temperature using the reactive molecular dynamics (RMD) simulations with the newly developed reactive force field (ReaxFF). Different initial reaction pathways of toluene were observed between pure and blended toluene, while that of n-decane showed little contrast. The differences in toluene oxidation paths are related to radical pool, which is largely influenced by H/C ratio. We analysed the influence of H/C ratio on the consumption of intermediate species, and found different dependencies of HCHO consumption on H/C ratio for different temperatures. The difference is attributed to the large active energy difference between the two main HCHO consumption reactions by OH and O2 . For the production part, the OH producing pathway was analysed carefully and shows H/C ratio influences OH production via H production and H abstract reactions. Our RMD simulations show that H/C ratio plays an important role in the oxidation of fuel.