December 2009 Third Millennium Ideal Gas and Condensed Phase Thermochemical Database for Combustion WHAT IS NEW IN THE BURCAT THERMODYNAMIC SITE. The database was transfered to Elke Goos, Remchingen, Germany at 16th December 2009 during the "24th Annual Symposium of the Israeli Section of the Combustion Institute" at Tel-Aviv, Israel. The "Third Millennium Ideal Gas and Condensed Phase Thermochemical Database for Combustion" has undergone many changes. The last printed edition was released as a joint Argonne National Laboratories report ANL-05/20 and a Technion Aerospace Report TAE 960 in September 2005. The main Changes are: a) The authorship of the database has changed and it is now Elke Goos, Alexander Burcat and Branko Ruscic. b) The number of species has increased to more than 2500. c) About 400 old species were revised, some of them using the Active Thermochemical Tables authored by Branko Ruscic. d) Each specie in the main file Burcat.THR is now preceded by its CAS (Chemical Abstracts) number. e) The 9 term polynomial file has also increased considerably. f) The file hf.doc has been expanded to include besides the enthalpy of formation at 298 K also the enthalpy of formation at 0 K and the value of H(298)-H(0). Some information about species that are not included as polynomials is also provided. g) A new XML file of the Burcat.THR file is provided electronicaly on the website. The XML files have the structure that alows to search for specific data within the file. The XML file is called 'BURCAT_THR.xml" for your use. It is from Sept 2005 and therefore outdated. please read below. h) We also provide a program in Phyton language that can transform the Burcat.THR file at any time into an XML. The XML maker program is provided in the directory called DIST. see below for instructions. i) A new Phyton patch is also provided to the above program for linux users. We want to hear your oppinion and sugestions. This site is dedicated to provide thermochemical data for researchers in the field of Combustion and related topics. It is built in the form of ASCII files containing NASA type polynomials and other type of files for different uses. The data are provided free of charge on condition that proper quotation is given to this database and to its author. The sale of this information is strictly forbidden and it cannot be listed, printed or copied in any commercial publication form without receiving written agreement from the author. The main file is BURCAT.THR containing about two thousand five hundred species in the form of 7 term polynomials of the NASA type. NASA does not list the polynomials in this form any more. Most of the polynomials in this database are original and were compiled from different sources. A second set of newer 9-term NASA polynomials are listed in the file NEWNASA.TXT. It does not contain polynomials of species already listed in the NASA site (http://cea.grc.nasa.gov) unless they are newer or differently compiled. A WORD DOC file HF.DOC contains the list of all polynomials and states the main thermochemical properties at 298 K and the enthalpy of formation at 0 K where it is available. This file can serve as index to the species in BURCAT.THR and also it states which of the species are included in the 9-term format and those listed by NASA in the 9 term format. The AETDD/THERMODYNAMICS database includes the following files: BURCAT.THR This is an updated electronic copy of Table 1 in the report TAE 960. It includes ideal gas thermodynamic data in polynomial form for species used in combustion and air pollution. The second line states the last month of update. In the following paragraphs the species which were updated or added and do not correspond with the printed report are listed. In case of discrepancy between the printed material and the file, the file should be considered as more accurate. This file does not fit with modelling software because of the comments preceding most of the species. For CHEMKIN users: Remove all the comment lines preceding each specie. Take care that the specie is listed the same way in your reaction list and at the beginning of line 1 of each specie. Erase the molecular weight starting with field 70 on the first line of the polynomial. Instead include the label 1000. in field 67-71 to show the temperature of crossing between the two polynomials of the species. Coefficient # 15 in line four of each specie, is not read by CHEMKIN and therefore it does not interfere with the program. THERM.DAT This is a copy of file BURCAT.THR prepared for CHEMKIN users. All comment were stripped. Pay attention that some species appear in different structural forms but in this file have the same name. Change the name to fit your Chemkin reaction file. CAPOLD.FOR CAP stands for Coefficients and Properties. It calculates thermodynamic functions, including delta H and log K from coefficients in the file BURCAT.THR. You should first get rid of the comments preceding the polynomials. C In a way CAP is the reverse of PAC. C C For delta H and log K calculations, a file of data called C ELEMENTS.DAT is necessary. C C The input file name appears in the OPEN command. A list of options and a C temperature schedule need to be included ahead of the coefficient C data. This information is used for the entire run. These two C records must each end with a slash (/). C C Record one contains 5 possible character variables in single quotes C with space and/or commas between them. They may be either all C upper or all lower case. They contain the options as follows: C C 'logk' Include delta H and log K values with rounded thermo C functions. C 'mfig' Do tables of thermo functions with many figures and no C delta H and log K values. C 'joules' Energy units for the output will be in joules or C kilojoules. (JOULES is the default option) C 'cal' Energy units for the output will be in calories or Kcal. C 'nodim' Thermodynamic functions for a many-figured table will C be dimensionless. (i.e. NODIM is only valid when used C with MFIG) C C Record two gives the temperature schedule in the form of temperatures C and temperature intervals. The even-numbered values are C intervals to be used between the odd-numbered temperature values. C The schedule will be used for the entire computer run. C For each set of coefficients, CAP automatically C limits the schedule according to the temperatures ranges given C with the coefficients. Endpoints, 298.15, and transition points C are automatically added if they are within the requested range. C For transition points, values will be given for each phase at C the common point. Up to 201 values may be given. They are C read with a list-directed format. That is, values are given C with either space or commas between them. C Even numbered interval values must be included even C if they are zero. Two adjacent commas will indicate a zero value. C For example, to get the temperature set: 100,298.15,500,1000,1500, C 2000,and 3000, the record might be as follows. C 100,0,500,500. 2000,,3000./ C C The following is a sample set for the two header records: C C 'mfig' 'LOGK' 'joules' 'cal' / C 200,100,500,500,3000,1000,6000. / C C This should give both many-figured tables and rounded tables C with delta H and log K for both sets of energy units, joules and C calories. The temperature schedule should be 200 K every 100 K C to 500 K, every 500 K to 3000 K, and every 1000 K to C 6000 K with 298.15 inserted between 200 and 300 K. (i.e. 200, C 298.15,300,400,500,1000,1500,2000,2500,3000,4000,5000,6000.) The program was written in Fortran77 by Bonnie McBride. It does not compile with all DOS Fortran compilers, but it works well with LAHEY fortran. CAP.FOR This program written also by Bonnie McBride is identical to CAPOLD but is meant to obtain tables of thermochemical properties from the 9 term new NASA polynomials. ELEMENTS.DAT This is a file containing new form NASA polynomials for the reference elements, to be used in order to calculate delta H of formation and Log K with the CAP program. HF.DOC This file lists all species in the file BURCAT.THR including their molecular weight, The enthalpy of formation at 298.15 K and at 0 K where available, and also the values of Cp and S at 298.15 K and H(298)-H(0) as obtained from the original calculations. For old polynomials calculated before 1982 (and marked with an asterisk) HF298 S and Cp are given as calculated from the polynomials. It also lists which species are included in the 9 term NEWNASA.TXT file, and which files can be found in the NASA database. All Reference Elements can be found in the 9-term format in the file ELEMENTS.DAT. NEWNASA.TXT Since early nineties, NASA has chosen a new form of polynomials with 9 coefficients instead of the old 7 coefficient polynomials, which are no longer supported. These polynomials have a fitting error of about two orders of magnitude smaller than the old ones. The 7 coefficient polynomials were good in the range of 200 to 6000 K, but the new 9 term polynomials can be generally fit up to 20000 K (temperatures needed for reentry calculations) and also below 200 K. In the following file new NASA polynomials will be presented for species which are not reported in the NASA database (http://cea.grc.nasa.gov) or whose calculations are different from the ones reported in that database. Only newly calculated species will be included. Reference information is not listed in this file and can be found at the same specie in the "burcat.thr" file. Pay attention the NASA database has not been updated since 2002. Introduction.pdf This is the PDF version of the joint ANL-05/20 report and TAE Report # 960 from September 2005. You may print it. ITS SALE IS FORBIDEN. BURCAT_THR.xml This is an XML format of the main file Burcat.THR as of September 2005. It is meant to be used to search for specific data spread among the different species and to mechanize the now tedious work of searching by hand throughout the database. This file is outdated and is given here for output example only. You can generate an up to date version for yourself. XML_THR FILE GENERATOR This is an .exe file to generate your own XML-THR file at any moment. The program was written in Phyton language by Reinhard Pinzon and Eitan Burcat. To operate it you have to download to your computer the full directory called DIST. Then you have to download into the DIST directory the file BURCAT.THR as BURCAT_THR.TXT file. Then start the Thermodyn2XML.exe file. The XML file will be generated. XML_THR FILE PATCH A patch program was provided for the XML GENERATOR for linux users. The patch was written by Markus Luisser from Australia. ARCHIVES Finally a directory by this name is provided where: 1) The original printed report ANL-05/20 TAE # 960 is presented. Curently the electronic version contains 277 additional new species and about 100 more revised species. This file is recorded as 2005.pdf 2) The TAE # 867 report from January 2001 is provided intwo parts. Introduction 2001.pdf and the polynomial file 2001.pdf 3) The TAE # 804 report of 1997 is provided as file 1997.pdf 4) The TAE # 675 report of 1992 will be added shortly. ERRORS ERRORS ERRORS "If I Waited For Perfection My Book Would Have Never Been Published" Tao' Yang Errors of any kind encountered with this package should be reported to Prof. Alexander Burcat Faculty of Aerospace Eng. Technion - Israel Inst of Technology Haifa 32000 Israel. FAX 972-4-8292030 Voice 972-4-8293198 e-mail: aer0201@tx.technion.ac.il (AER Zero two Zero one @....) or Dr. Elke Goos info@thermodata.de