Experimental and modeling study of the low-temperature oxidation of large alkanes

This paper presents an experimental and modeling study of the oxidation of large linear akanes (from C10) representative from diesel fuel from low to intermediate temperature (550-1100 K) including the negative temperature coefficient (NTC) zone. The experimental study has been performed in a jet-stirred reactor at atmospheric pressure for n-decane and a n-decane/n-hexadecane blend. Detailed kinetic mechanisms have been developed using computer-aided generation (EXGAS) with improved rules for writing reactions of primary products. These mechanisms have allowed a correct simulation of the experimental results obtained. Data from the literature for the oxidation of n-decane, in a jet-stirred reactor at 10 bar and in shock tubes, and of n-dodecane in a pressurized flow reactor have also been correctly modeled. A considerable improvement of the prediction of the formation of products is obtained compared to our previous models. Flow rates and sensitivity analyses have been performed in order to better understand the influence of reactions of primary products. A modeling comparison between linear alkanes for C8 to C16 in terms of ignition delay times and the formation of light products is also discussed

Requirements for software engineering languages

This paper analyzes the concepts of software construction embodied in the Draco system. The analysis relates specific mechanisms in Draco to particular software engineering (SE) principles and suggests future research needed to extend the approach. The purpose of the analysis is to help researchers understand Draco better and thus be able to direct in productive directions future research on this type of software engineering tool

Automated transition state theory calculations for high-throughput kinetics

A scarcity of known chemical kinetic parameters leads to the use of many reaction rate estimates, which are not always sufficiently accurate, in the construction of detailed kinetic models. To reduce the reliance on these estimates and improve the accuracy of predictive kinetic models, we have developed a high-throughput, fully automated, reaction rate calculation method, AutoTST. The algorithm integrates automated saddle-point geometry search methods and a canonical transition state theory kinetics calculator. The automatically calculated reaction rates compare favorably to existing estimated rates. Comparison against high level theoretical calculations show the new automated method performs better than rate estimates when the estimate is made by a poor analogy. The method will improve by accounting for internal rotor contributions and by improving methods to determine molecular symmetry.Comment: 29 pages, 8 figure