Data file structure: The chemical system
The input file consists of: 1) definition of the
chemical system; 2) plot
information; and 3)
concentrations (ranges) for the chemical
components.
The chemical system must be given as follows:
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Data to be entered: |
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Comments: |
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NA, NX, NF, SOLIDC, |
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IDENT(ia), |
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(given for ia=1,NA) |
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IDENT(ix), LOGBTA(ix), |
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(P(ia,ix), ia=1,NA), |
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(for ix=1,NX) |
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IDENT(if), LOGBTA(if), |
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(P(ia,if), ia=1,NA), |
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(for if=1,NF) |
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where:
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NA = | number of chemical components (the last SOLIDC components are assumed to
be solid phases). |
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NX = | number of soluble complexes. |
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NF = | number of solid products. |
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SOLIDC = |
number of components which are solids (the last SOLIDC components are assumed to
be solid phases). |
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IDENT(i) = | name for species i. |
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LOGBTA(i) = | logβ for species
i, where β = global
equilibrium constant of formation. |
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P(j,i) = | formula units (stoichiometric coefficient)
for reaction i and component j. |
Important: solids are given after soluble species. This means
that the SOLIDC component names are given after soluble ones (for example,
H+, Ca+2, CaCO3(s)),
and solid products are given after any aqueous species. Examples:
a system without solid phases, and a system
with solids.
Although this appears complicated, it is quite simple:
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the first line specifies the number of components, dissolved species, and solids; |
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the names of each component are given next; |
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this is followed by one line for each species: the name, the equilibrium
constant and the stoichiometry. |