On the correlation between kinetic rate constants in the auto-ignition process of some oxygenates and their cetane number: A quantum chemical study

Journal of Molecular Structure: THEOCHEM

Volumn 621, Issue 3, 2003, Pages 293-304

  Abou Rachid, Hakima ^a,d   Bonneviot, Laurent ^b,c   Xu, Guoying ^a   Kaliaguine, Serge ^a  

^a UNIVERSITÉ LAVAL   (Canada)

^b INST DE RECHERCHES SUR LA CATALYSE   (France)

^c UNIVERSITÉ DE LYON   (France)

^d ABDELMALEK ESSAADI UNIVERSITY   (Morocco)

Author keywords

Ab initio calculations; Cetane number; Density functional theory; Diesel fuel; HF DFT; Kinetic reaction; Oxygenates; Rate constant

Indexed keywords

DIESEL FUEL; DIMETHYL ETHER; ETHER; HYDROGEN; METHANOL; ORGANIC COMPOUND; OXYGEN DERIVATIVE; PROPANE;

AB INITIO CALCULATION; ARTICLE; CORRELATION COEFFICIENT; DIESEL ENGINE; FEASIBILITY STUDY; HIGH TEMPERATURE; HYPOTHESIS; KINETICS; MEASUREMENT; METHODOLOGY; MOLECULAR SIZE; PARAMETER; QUANTUM CHEMISTRY; REACTION OPTIMIZATION; THEORETICAL MODEL; THEORETICAL STUDY; THERMODYNAMICS;

EID: 0037470294     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(02)00676-0     Document Type: Article

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