Sui, Meng; Li, Fashe; Wang, Shuang; Wang, Hua published the artcile< Molecular dynamics simulation and experimental research on the oxidation reaction of methyl linoleate at low oxygen and high temperature>, Related Products of 112-63-0, the main research area is methyl linoleate oxygen temperature mol dynamics simulation oxidation.
The pyrolysis and low-oxygen high-temperature oxidation process of Me linoleate containing two unsaturated double bonds were analyzed by kinetic anal., d. functional theory calculation and ReaxFF-MD considering it as a substitute for biodiesel. The combined system of TG-FTIR-MS was used to analyze the escape characteristics of multi-component gas product during the pyrolysis as well as high-temperature oxidation of Me linoleate under low-oxygen. The ReaxFF-MD mol. dynamics method was used to analyze the effect of initial reaction path of the thermal decomposition of Me linoleate and the oxygen content on the oxidation reaction products. The results show that the pyrolysis of Me linoleate has reaction activation energy of 58.2 kJ/mol, while, for the high-temperature oxidation process under low oxygen, it is 58.79 kJ/mol. The main gaseous products are CO2, CH4, CO/C2H4, H2O and products containing C-H, C-O, C=O and other functional groups. Through DFT calculations and ReaxFF-MD, we found that breaking of C-O bond leading to the formation of smaller CH3 radical and decarboxylation to form CO2 constitute the initiation mechanism for the pyrolysis of Me linoleate pyrolysis and high-temperature oxidation in presence of low oxygen. The double bond of Me linoleate is prone to generate C7H10 intermediates with higher carbon content during the pyrolysis process. At the same time, through simulation, we found that oxygen and fuel are mixed as soon as possible at the beginning of the combustion of Me linoleate which helps to reduce the production of C2 products from the pyrolysis of Me linoleate.
Fuel published new progress about Activation energy. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Related Products of 112-63-0.
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