MALT Update Information: Stored compounds in Main Database

MALT Databse has been focusing on high temperature thermodynamic data which will be necessary for thermodynamic analyses on high temperature processes. New features in the present update are summarized as follows:

1. Oxides:
   
   Data compilation has been made with an focus on the high temperature data for the double and other complicated oxide systems. Further compliation was made in the preent update procedure on the complex halide systems. Furthermore, for those compounds having the known thermodynamic data at 298 K but no high temperature heat capacities, efforts have been made to estimate the heat capacities in an appropriate manner.
2. Gasesou Species:
   There are growing interesta in gaseous species in many technological fields. For gaseous species, many efforts have been made to include those gaseous species into the main database.
3. Aqueous Species:
   The most extensive and important expansion of the database is to cover the aqueous species.
   1. Background
      
      • The high temperature thermodynamic database is based on the utilization for the high temperature processes and therefore in the previous version of the MALT database, the aqueous species were excluded. This is partly because the manner of the utilization of the thermodynamic data for the aqueous species/solution is somewhat different from those for the hgih temperature processes.
      • Even so, accumulated knowledge and data during the development of the high temperature thermodynamic database and related software make it reasonable to include those aqueous species on the basis of the common thermodynamic idea between room temperature and high temperature chemistries.
      • Thus attempts have been made to treat the aqueous species in the frame of the MALT system containing database and related software.
   2. Data at 298.15 K
      • The most important emphasis is placed on the utilization of the aqueous species at 298.15 K. This needs us to include those species having no high temperature heat capacities.
   3. Special treatment in the database management system
      • Species without high temperature heat capacities:
        MALT is designed for the compound systems in which any compounds have known heat capacities.
        The present allowance of handling the compounds having no high temperature heat capacities makes it necessary not to alow the calcutions at other temperatures than 298.15 whenever such compounds are included in calculations.
        
   4. Indication
      
      • Those compounds having no high temperature heat capacities are indicated as the valid temperature region = (298　298).
   5. gem/CHD in MALT Direct
      • The methods of treating aqueous species in related software gem and CHD are described in their manuals and shortly summarized in Extended Functions in gem and CHD.
      • Some modification was made in the function of MALT Direct that is important to bridge the thermodynamic data in the MALT and software such as gem/CHD. In gem or CHD, it is necessary to treat the aqueous species as the ideal aqueous solution consisting of water solution and aqueous species solvent. MALT Direct prepares this treatment in the information to be trasnffered to gem or CHD.
        
      • To make the proper treatment in such software, it is essential to include always hydrogen and oxygen in addition to the target element in the procedure of search compounds such as a set of O,H,Fe or O,H,B,Fe.

Additional Supports to Users:

1. Provide of old thermodynamic data for those presently updated compounds
   
   Old data in the MALT database are stored as the user data base file named MALTOldComps.txt and MALTOldComps.udb in the UserDB folder in addition to the sample files such as User1.txt.
   List of Compounds Updated from the Old MALT Main database is avilable.
2. About MALT Compound Files
   
   Supports for Old MALT Compound Files (*.mcf):
   
3. Utilities for User Data
   
   Supports for User Data in MALT Compound File
   

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