TY - JOUR
T1 - Molecular study on interaction mechanisms in supercritical water gasification of oily sludge model components
AU - Li, Linhu
AU - Wei, Haifang
AU - Yang, Xiaofeng
AU - Guo, Liang
AU - Lin, Hai
AU - Huang, Chao
AU - Xu, Jun
AU - Jin, Hui
AU - Wang, Yueshe
N1 - Publisher Copyright:
© 2026 Elsevier B.V.
PY - 2026/8
Y1 - 2026/8
N2 - Oily sludge is the main byproduct generated during oil production, and its composition is quite complex. Consequently, it is challenging to elucidate the interaction mechanisms among various components in supercritical water gasification (SCWG). To address the aforementioned issue, n-dodecane (C12H26), 1-ethyl-2,2,6-trimethylcyclohexane (C11H22), styrene (C8H8), 1-ethoxybutane (C6H14O) and cyclopentene (C5H8) were selected as model components of oily sludge according to GC-MS analysis. The product distribution and interaction mechanisms between these components during SCWG were investigated via ReaxFF molecular dynamics (MD) simulation. The results show that the effect of temperature on model components is more pronounced in mixed SCWG when it is lower than 3250 K. Compared with pyrolysis at 2500 K, SCWG of C12H26 proceeds much faster due to the promoting effect of water, whereas no significant differences were observed in the SCWG of cyclic compounds. Last but not least, the synergy effect in mixed SCWG is mainly caused by the radicals produced by dissociation of water, not by the interactions between fragments produced by organics.
AB - Oily sludge is the main byproduct generated during oil production, and its composition is quite complex. Consequently, it is challenging to elucidate the interaction mechanisms among various components in supercritical water gasification (SCWG). To address the aforementioned issue, n-dodecane (C12H26), 1-ethyl-2,2,6-trimethylcyclohexane (C11H22), styrene (C8H8), 1-ethoxybutane (C6H14O) and cyclopentene (C5H8) were selected as model components of oily sludge according to GC-MS analysis. The product distribution and interaction mechanisms between these components during SCWG were investigated via ReaxFF molecular dynamics (MD) simulation. The results show that the effect of temperature on model components is more pronounced in mixed SCWG when it is lower than 3250 K. Compared with pyrolysis at 2500 K, SCWG of C12H26 proceeds much faster due to the promoting effect of water, whereas no significant differences were observed in the SCWG of cyclic compounds. Last but not least, the synergy effect in mixed SCWG is mainly caused by the radicals produced by dissociation of water, not by the interactions between fragments produced by organics.
KW - Interaction mechanisms
KW - Oily sludge
KW - Pyrolysis
KW - ReaxFF-MD
KW - SCWG
UR - https://www.scopus.com/pages/publications/105032532595
U2 - 10.1016/j.supflu.2026.106966
DO - 10.1016/j.supflu.2026.106966
M3 - 文章
AN - SCOPUS:105032532595
SN - 0896-8446
VL - 234
JO - Journal of Supercritical Fluids
JF - Journal of Supercritical Fluids
M1 - 106966
ER -