Reactive molecular dynamics simulations on thermal decomposition of 3-methyl-2,6-dinitrophenol

Jiaxiang Zhao; Yun Xiao; Jiayuan He; Jianlong Wang

doi:10.1007/s00894-022-05036-8

Reactive molecular dynamics simulations on thermal decomposition of 3-methyl-2,6-dinitrophenol

J Mol Model. 2022 Jan 26;28(2):45. doi: 10.1007/s00894-022-05036-8.

Authors

Jiaxiang Zhao¹, Yun Xiao², Jiayuan He¹, Jianlong Wang³

Affiliations

¹ School of Chemical Engineering and Technology, North University of China, Taiyuan, 030051, China.
² Hubei Dongfang Chemical Industry Co, Ltd, Xiangyang, 441403, China.
³ School of Chemical Engineering and Technology, North University of China, Taiyuan, 030051, China. wangjianlong@nuc.edu.cn.

PMID: 35079908
DOI: 10.1007/s00894-022-05036-8

Abstract

In this paper, we simulated the decomposition mechanism of 3-methyl-2,6-dinitrophenol (MDNP) based on reaction molecular dynamics using ReaxFF force field. In addition, the evolution of some main products over time at different heating rates (10, 15, and 20 K·ps^-1) was studied. As indicated by the simulation results, with the elevation at different heating rates, the time required for the system to reach equilibrium was shortened, and more products were obtained. At three heating rates, C₇H₇O₅N₂, C₇H₆O₄N₂, C₇H₅O₅N₂, C₇H₅O₄N₂, HON, NO, and NO₂ were the main intermediate products, and N₂, CO₂, H₂O, H₂, and NH₃ were the primary final products. To be specific, C₇H₅O₅N₂ was the first produced intermediate product, and H₂O was the first produced final product with the largest abundance. The intermediate products first increased and then decreased to zero. Moreover, the primary chemistry reactions in the MDNP pyrolysis were simulated through ReaxFF MD simulations.

Keywords: 3-Methyl-2,6-dinitrophenol; ReaxFF- force field; Thermal decomposition mechanism.