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logK-files

logK-files contain stoichiometry for each reaction and its data: logK°, etc.

These files are plain text files and may be written with a text editor. It is convenient to create and edit the logK-files with a spread-sheet program (like MS-Excel), wich may also be used to sort the database lines alfabetically, etc. You can also use the menu “Options / Data / Add data!” of DATABASE to create a new database.

The program DataMaintenance may also be used to create or edit databases, as well as to check for common input mistakes.

logK-file names must have one of the following extensions: “txt”, “skv”, or “csv”.

Format for the "logK-files":

How to enter names and numbers in databases.

Each file may have any number of species (reactions). For each species the following information is needed:

• Name of the species (reaction product).
• logK°, overall equilibrium constant of formation at 25°C. (how to get equilibrium constants)
• Data for the temperature variation of logK°
• The reaction stoichiometry
• Reference citations
• A (short) text comment (optional). See below.

The data is separated by either commas (,) or semicolons (;).

Examples:

CuCl2-;5.62;-17.67;169;Cu+;1;;;Cl-;2;;;;;;;0;2000Pu/Ta
CaCO3(cr);8.48;9.62;;Ca 2+;1;;;CO3 2-;1;;;;;;;0;Wateq4F / calcite

Comments: lines starting with a slash (/) are considered comments and discarded. Comments may also be added after the reference description: a slash (/) preceeded by either a space, a comma or a semicolon indicates the beginning of the comment (see second line in the examples above).

Special Cases and Examples:

• Remove a reaction
• Complex formation and hydrolysis
• Redox reactions
• Solids
• Gases
• Water

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