Ignition delay times of benzene and toluene with oxygen in argon mixtures

The ignition delay times of benzene and toluene with oxygen diluted in argon were investigated over a wide range of conditions. For benzene the concentration ranges were 0.42 to 1.69 percent fuel and 3.78 to 20.3 percent oxygen. The temperature range was 1212 to 1748 K and the reflected shock pressures were 1.7 to 7.89 atm. Statistical evaluation of the benzene experiments provided an overall equation which is given. For toluene the concentration ranges were 0.5 to 1.5 percent fuel and 4.48 to 13.45 percent oxygen. The temperature range was 1339 to 1797 K and the reflected shock pressures were 1.95 to 8.85 atm. The overall ignition delay equation for toluene after a statistical evaluation is also given. Detailed experimental information is provided

Ideal gas thermodynamic properties for the phenyl, phenoxy, and o-biphenyl radicals

Ideal gas thermodynamic properties of the phenyl and o-biphenyl radicals, their deuterated analogs and the phenoxy radical were calculated to 5000 K using estimated vibrational frequencies and structures. The ideal gas thermodynamic properties of benzene, biphenyl, their deuterated analogs and phenyl were also calculated

Third millenium ideal gas and condensed phase thermochemical database for combustion (with update from active thermochemical tables).

The thermochemical database of species involved in combustion processes is and has been available for free use for over 25 years. It was first published in print in 1984, approximately 8 years after it was first assembled, and contained 215 species at the time. This is the 7th printed edition and most likely will be the last one in print in the present format, which involves substantial manual labor. The database currently contains more than 1300 species, specifically organic molecules and radicals, but also inorganic species connected to combustion and air pollution. Since 1991 this database is freely available on the internet, at the Technion-IIT ftp server, and it is continuously expanded and corrected. The database is mirrored daily at an official mirror site, and at random at about a dozen unofficial mirror and 'finger' sites. The present edition contains numerous corrections and many recalculations of data of provisory type by the G3//B3LYP method, a high-accuracy composite ab initio calculation. About 300 species are newly calculated and are not yet published elsewhere. In anticipation of the full coupling, which is under development, the database started incorporating the available (as yet unpublished) values from Active Thermochemical Tables. The electronic version now also contains an XML file of the main database to allow transfer to other formats and ease finding specific information of interest. The database is used by scientists, educators, engineers and students at all levels, dealing primarily with combustion and air pollution, jet engines, rocket propulsion, fireworks, but also by researchers involved in upper atmosphere kinetics, astrophysics, abrasion metallurgy, etc. This introductory article contains explanations of the database and the means to use it, its sources, ways of calculation, and assessments of the accuracy of data

Mechanisms for the formation of benzene in the atmosphere of Titan

Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/95336/1/jgre1586.pd

Calculation of molecular thermochemical data and their availability in databases

Thermodynamic properties of molecules can be obtained by experiment, by statistical mechanics in conjunction with electronic structure theory and by empirical rules like group additivity. The latter two methods are briefly re-viewed in this chapter. The overview of electronic structure methods is intended for readers less experienced in electronic structure theory and focuses on concepts without going into mathematical details. This is followed by a brief description of group additivity schemes; finally, an overview of databases listing reliable thermochemical data is given