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Yan J.,North China Electrical Power University | Wang X.,EPRI of Shandong Province | Li Q.,North China Electrical Power University | Zhou Y.,North China Electrical Power University | And 2 more authors.
Zhongguo Dianji Gongcheng Xuebao/Proceedings of the Chinese Society of Electrical Engineering | Year: 2015

Reactive molecular dynamics was introduced to simulate and study the cellobiose pyrolysis mechanism at the atomic level using reactive force field (ReaxFF). In the pyrolysis process, the first breaking positions of the cellobiose, 1-pyran ring and 4-pyran ring gather on the O4-O, C5′-O5 and C1-O5, O5′-O5′; the cellobiose continues to fracture and generates glycolal (CH2OHCHO), formic acid (CH2O2), CO2, CHO2, 1,2-dihydroxy ethylene (CHOH=CHOH), water and so on. Glycolal usually comes from the fifth C and O atoms of the pyran ring, formic acid and CO2 are mostly produced by the O1′-O5′ breaking from the 4-pyran ring, the radical CHO2 is generated by formic acid losing H atom, and also via the C1-O5 dropping off from the 1-pyran ring, while the 1, 2-dihydroxy ethylene comes from two C atoms from the 4-pyran ring, and H2O mainly by the reaction between -OH and -H falling out from different molecules. The derived small molecular products by pyrolysis may be potentially used as micro-features in diagnosing thermal faults of the power transformers. © 2015 Chin. Soc. for Elec. Eng.

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