Oxidation Characteristics of n-Hexadecane at Different Temperatures via Reaction Force Field Molecular Dynamics  

作　　者：Mai Zhongwen Yang He Wang Jun Hu Xiaoming Zhang Ran 

机构地区：[1]SINOPEC Research Institute of Petroleum Processing Co.,Ltd.,Beijing 100083,China

出　　处：《China Petroleum Processing & Petrochemical Technology》2024年第4期18-28,共11页中国炼油与石油化工(英文版)

基　　金：Finical support from the program of SINOPEC Research Institute of Petroleum Processing Co.,Ltd.(PR20230049,PR20242369).

摘　　要：The oxidation characteristics of n-hexadecane with O_(2) were investigated by reaction force field molecular dynamics(ReaxFF MD)from 2200 to 3200 K at intervals of 200 K.As the temperature increased,the consumption of n-hexadecane and the generation of the main products(H_(2)O,CO,and CO_(2))accelerated.The peak number of intermediate CH_(2)O was reached more quickly,initially increasing and then decreasing until stabilizing at 90-120.Free radical·OH also appeared earlier,with higher average concentrations of 3.41-36.58 at different temperatures.The temperature 3000 K was selected to analyze the reaction pathways of the intermediate and main products,based on which a high-temperature general oxidation mechanism of n-hexadecane was developed.Differences in the initial reaction step between the oxidation and pyrolysis models of n-hexadecane were also examined.The presence of O_(2) promoted C-H bond cleavage,leading to significantly fewer molecular fragments(e.g.,C_(2)H_(4),·CH_(3),and CH_(4))generated during oxidation.

关 键 词：N-HEXADECANE ReaxFF MD reaction mechanism oxidation PYROLYSIS 

分 类 号：TE621[石油与天然气工程—油气加工工程]