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Gemma Verified Group

Public·32 members
Ricardo Garrett
Ricardo Garrett


Open Babel has its origin in a version of OELib released as open-source software by OpenEye Scientific under the GPL (GNU Public License). In 2001, OpenEye decided to rewrite OELib in-house as the proprietary OEChem library, so the existing code from OELib was spun out into the new Open Babel project. Since 2001, Open Babel has been developed and substantially extended as an international collaborative project using an open-source development model [ 8 ]. It has over 160,000 downloads, over 400 citations [ 9 ], is used by over 40 software projects [ 10 ], and is freely available from the Open Babel website [ 11 ].


Temperatures and the concentrations of stable species, such as CO, CO2, CH4, and CH3Cl, have been measured over the height above burner at equivalence ratio of 0.79 (fuel lean) and 1.20 (fuel rich) for premixed, laminar CH4/air and CH3Cl/CH4/air flat flames. A water-cooled quartz sampling micro-probe and gas chromatographic analysis were used for the concentration measurements. Chemical kinetic modeling of these flames with a 279-reaction, 63-species elementary reaction mechanism is performed using the CHEMKIN premixed flat flame code. The results of rate-of-production calculations are analyzed to determine the most important reaction pathways responsible for destruction of the fuels, and the production and consumption of the intermediates. Experimental data show that CH4/air flames doped with CH3Cl have higher CO/CO2 concentration ratios over almost all heights above the burner at the same equivalence ratio, which is consistent with the modeling prediction.


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