Analysis of degradation mechanism of disperse orange 25 in supercritical water oxidation using molecular dynamic simulations based on the reactive force field

Journal of Molecular Modeling

Volumn 21, Issue 3, 2015, Pages 1-13

  Zhang, Jinli ^a   Gu, Jintao ^a   Han, You ^a   Li, Wei ^a   Gan, Zhongxue ^b   Gu, Junjie ^c  

^a TIANJIN UNIVERSITY   (China)

^b Deutsches Kunststoff Institut   (Germany)

^c CARLETON UNIVERSITY   (Canada)

Author keywords

Dyeing wastewater; Molecular dynamics; Reaction mechanism; ReaxFF; Supercritical water oxidation

Indexed keywords

AZOBENZENE DERIVATIVE; CARBON DIOXIDE; FREE RADICAL; HYDROGEN; HYDROXYL RADICAL; METHANE; METHYLAMINE; NITROGEN; OXYGEN; POLYCHLORINATED BIPHENYL; WATER;

ARTICLE; CATALYSIS; CHEMICAL BOND; DEGRADATION; DENSITY FUNCTIONAL THEORY; ENERGY; MOLECULAR DYNAMICS; OXIDATION; PRIORITY JOURNAL; REACTION ANALYSIS; REACTION TIME; REACTIVE FORCE FIELD; RING OPENING; STEREOSPECIFICITY; SUPERCRITICAL WATER OXIDATION; TUBE FLOW; WATER TEMPERATURE;

EID: 84923838151     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-015-2603-7     Document Type: Article

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