I tried the reaxff for CHO (Chenoweth et al., JPCA, 2008) using lammps-17Nov16 and lammps-11May18, but failed to reproduce some of the reaction energies presented in the supporting information of this paper (Chenoweth et al., JPCA, 2008).
My results V.S. Chenoweth’s are compared in the following table (in kcal/mol), where you can see a big difference for two reactions.
Chenoweth et al
CH3CH2CH2CH3 → CCCC + 5H2
CH3CH2CH2OH → CH3CH2CHO + H2
CH3CH2CHO → CH3CHCO +H2
CH3CHCO → CH2CCO + H2
H2CCH2 → H2C + CH2
I tried other initial structures, but it did not change. The input files I used for the first reaction are included in the attachment.
Can anyone give me some advice on this problem?
dehydrogenation-1.tar.gz (4.08 KB)