ReaxFF molecular dynamics study on the pyrolysis process of cyclohexanone
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Analytical and Applied Pyrolysis"
DOI: 10.1016/j.jaap.2019.05.009
Abstract: Abstract Thermal fragmentation of carbonyl compounds is important in bio-oil pyrolysis and combustion. This paper presents pyrolysis simulations of cyclohexanone with ReaxFF-MD. Annealing simulations were performed using LAMMPS and reactions analyses were carried out by… read more here.
Keywords: cyclohexanone reaxff; dynamics study; molecular dynamics; cyclohexanone ... See more keywords