skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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anticipation of the full coupling, which is under development, the database started incorporating the available (as yet unpublished) values from Active Thermochemical Tables.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 nowmore » 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.« less

Authors:
;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
925269
Report Number(s):
ANL-05/20
TRN: US200809%%737
DOE Contract Number:  
DE-AC02-06CH11357
Resource Type:
Technical Report
Country of Publication:
United States
Language:
ENGLISH
Subject:
33 ADVANCED PROPULSION SYSTEMS; ABRASION; ACCURACY; AIR POLLUTION; ASTROPHYSICS; COMBUSTION; ENGINEERS; ENGINES; INTERNET; KINETICS; METALLURGY; MIRRORS; PROPULSION; RADICALS; ROCKETS

Citation Formats

Burcat, A, Ruscic, B, Chemistry, and Technion - Israel Inst. of Tech. Third millenium ideal gas and condensed phase thermochemical database for combustion (with update from active thermochemical tables).. United States: N. p., 2005. Web. doi:10.2172/925269.
Burcat, A, Ruscic, B, Chemistry, & Technion - Israel Inst. of Tech. Third millenium ideal gas and condensed phase thermochemical database for combustion (with update from active thermochemical tables).. United States. https://doi.org/10.2172/925269
Burcat, A, Ruscic, B, Chemistry, and Technion - Israel Inst. of Tech. 2005. "Third millenium ideal gas and condensed phase thermochemical database for combustion (with update from active thermochemical tables).". United States. https://doi.org/10.2172/925269. https://www.osti.gov/servlets/purl/925269.
@article{osti_925269,
title = {Third millenium ideal gas and condensed phase thermochemical database for combustion (with update from active thermochemical tables).},
author = {Burcat, A and Ruscic, B and Chemistry and Technion - Israel Inst. of Tech.},
abstractNote = {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.},
doi = {10.2172/925269},
url = {https://www.osti.gov/biblio/925269}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 29 00:00:00 EDT 2005},
month = {Fri Jul 29 00:00:00 EDT 2005}
}