ChIN简介页:NIST Chemical Kinetics Database (化学动力学数据库, 气相反应)
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NIST Chemical Kinetics Database (化学动力学数据库, 气相反应)



     The NIST Chemical Kinetics Database includes essentially all reported kinetics results for thermal gas-phase chemical reactions. The database is designed to be searched for kinetics data based on the specific reactants involved, for reactions resulting in specified products, for all the reactions of a particular species, or for various combinations of these. In addition, the bibliography can be searched by author name or combination of names. The database contains in excess of 38,000 separate reaction records for over 11,700 distinct reactant pairs. These data have been abstracted from over 12,000 papers with literature coverage through early 2000.

Rate constant records for a specified reaction are found by searching the Reaction Database. All rate constant records for that reaction are returned, with a link to "Details" on that record.

Each rate constant record contains the following information (as available):

Reactants and, if defined, reaction products;
Rate parameters: A, n, Ea/R, where k = A* (T/298)**n exp[-(Ea/R)/T], where T is the temperature in Kelvins;
Uncertainty in A, n, and Ea/R, if reported;
Temperature range of experiment or temperature range of validity of a review or theoretical paper;
Pressure range and bulk gas of the experiment;
Data type of the record (i.e., experimental, relative rate measurement, theoretical calculation, modeling result, etc.). If the result is a relative rate measurement, then the reaction to which the rate is relative is also given;
Experimental procedure, including separate fields for the description of the apparatus, the time resolution of the experiment, and the excitation technique. A majority of contemporary chemical kinetics methods are represented.
The Kinetics Database is being expanded to include other resources for the convenience of the users. Presently this includes direct links to the corresponding NIST WebBook page for all substances for which such a link is possible. This is indicated by underling and highlighting the species. The WebBook provides thermodynamic, spectral, and other data on the species. Note that the link to the WebBook is opened as a new frame in your browser.

Credits and History

This database is the result of a long-term project at NIST (formerly the National Bureau of Standards, NBS) to collect and make available kinetic data on gas-phase reactions. The objective was initially on reactions important in combustion. It was then expanded to include atmospheric reactions and presently includes essentially all reported gas-phase kinetics studies involving elementary reactions.

The previous version of this database was: NIST Standard Reference Database 17.

     For most searches, the Quick Search Form will be sufficient. One or more reactants and/or products can be entered. Fields can be left blank; wild card symbols (eg. * or ?) are not necessary or allowed. The Quick Search Form is located at the top of the front page and is also accessible by clicking on a link on the left of the screen. Also accessible on the left are more comprehensive tools for searching both the reaction and the bibliographic databases.
Search Bibliographic Database: This search engine allows a search of the bibliographic database by any combination of: author, title, journal, volume, year, or squib. Logical connections (is, is not, contains, etc.) are utilized and parentheses are provided to allow more complex searches.

Advanced Search of Reaction Database: This search engine allows a search of the reaction database by reactants and/or products, along with a number of other parameters associated with the reaction. Logical connections (is, is not, contains, etc.) are utilized and parentheses are provided to allow more complex searches.

Additional helpful information on searching the database is given below.

The search operators which can be used are contains, does not contain, is, is not along with the mathematical expressions: <, <=, =, >, =>, and != (not equal). The search can be expanded or refined by use of the Boolean logical expressions and, or, and not with or without the use of parenthesis.

Neither the reaction database nor the bibliographic database search are case sensitive. Thus, CH4 and ch4 will both lead to methane and jones = Jones.

With the use of the various search operators and mathematical expressions, numerous search strategies can be employed.

Squib notation. References in the Bibliographic database are indexed by Squib. In this notation, the year of the citation, the first three letters of the last names of the first two authors, and the initial page number (and final page number if available) are utilized. Thus, a paper written by Jones and Smith in 1990, which appeared starting on page 66 of the journal, becomes 1990JON/SMI66.

Examples of Reaction Searches:

The simplest method of searching for information in the reaction database is to utilize the default settings. Enter OH and C6H6 into the first two lines (reactants) of the search engine and click on "Submit Form". 46 records will be returned, representing all the records for the reaction of the hydroxyl radical with benzene. If C6H5 is entered in the third line (product), then 7 records will be returned, corresponding to the reactions of the hydroxyl radical with benzene in which the phenyl radical was listed as a product.

In a more advanced search, records corresponding to either O or OH reacting with C6H6 can be sought. To do this, place a parenthesis in the first small box by use of the pull-down menu, enter O in the first reactant box, change the first and to or by use of the pull down menu, enter OH in the second reactant box, place a parenthesis in the following small box, change the following product to reactant, and, finally, enter C6H6 into the third large box. This will return the 71 records for which either atomic oxygen of hydroxyl radical is in a reaction with benzene.

Another example of an advanced search is a strategy to find the records associated with the elimination of HCl from molecules. A successful approach is the search for those records in which H, Cl, Cl2 are not reactants, and for which HCl is a product. This prevents the inclusion of a very large number of unwanted hits.

There is a useful method to only search for recent records. If Squib is set to > 1990, then only those 18 records from 1990 to the present will be returned.

Decomposition reactions may be found by checking the box next to "Find only decomposition reactions" on the advanced reaction search form. At present this feature is restricted to searching for a single reactant which decomposes into one or more products.

Examples of Bibliographic Searches:

The simplest bibliographic search method is to enter the family name of an individual into the first large box utilizing the default setting, contains. This will search for all instances of that string, including but not limited to its use as a family name. For example, if stein is entered, 87 records will be returned, including several persons with the name "Stein", and a number of others with "stein" as part of their names. Case sensitivity can be obtained by checking the box on the search page, causing only records containing Stein to be returned. More specificity can be obtained by searching under the family name and the initials of the given names. Thus, if Stein, S.E. is entered, only those references belonging to this individual will be returned. Note that this approach, while more specific, is more demanding. Insert one space only between the comma and the S, and no spaces between the initials. Another approach is to search for pairs of authors, or for one author without a nother. Searches can also specify the year or before or after some year and can specify the journal abbreviation. The search can even look for a specified word within the title of the paper. For example, there are 15 records from the year 1998 which contain the phrase "ab initio".

  化学反应动力学模拟JavaScript Kinetics Simulator

Summary by 杨宏伟 on 2002-10-18

Last updated by 李晓霞 on 2003-01-10

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