Keywords

REACTION

Example 1

Line 0:  REACTION 5 Add sodium chloride and calcite to solution.
Line 1a:      NaCl     2.0
Line 1b:      Calcite  0.001
Line 2:       0.25     0.5     0.75     1.0  moles

Explanation 1

REACTION is the keyword for the data block.

number--positive number to designate this reaction. Default is 1. A range of numbers may also be given in the form m-n, where m and n are positive integers, m is less than n, and the two numbers are separated by a hyphen without intervening spaces.

description--optional character field that describes the reaction.

phase name or formula--If a phase name is given, the program uses the stoichiometry of that phase as defined by PHASES input; otherwise, formula is the chemical formula to be used in the irreversible reaction.

relative stoichiometry--Amount of this reactant relative to other reactants, it is a molar ratio between reactants. In the example, the reaction contains 2000 times more NaCl than calcite.

list of reaction amounts--A separate calculation will be made for each listed amount. In the example, a solution composition will be calculated after adding 0.25, 0.5, 0.75, and 1.0 mol of the reaction to the initial solution. The additions are not cumulative; each reaction step begins with the same initial solution and adds only the amount of reaction specified. The total amount of each reactant added at any step in the reaction is the reaction amount times the stoichiometric coefficient of the reactant. Thus the total amount of sodium and chloride added at each reaction step is 0.5, 1.0, 1.5, and 2.0 mol; the total amount of calcium and carbonate added at each step is 0.00025, 0.0005, 0.00075, and 0.001 mol. Additional lines may be used to define all reactant amounts.

units--units must be moles, millimoles, or micromoles. Units must follow all reaction amounts. Default is moles.

If line 2 is not entered, the default is one step of 1.0 mol.

Example 2

Line 0: REACTION 5 Add sodium chloride and calcite to reaction solution.
Line 1a:     NaCl       2.0
Line 1b:     Calcite    0.001
Line 2:      1.0 moles in 4 steps

Explanation 2

Same as example 1.

Same as example 1.

reaction amount--a single reaction amount is entered. This amount of reaction will be added in steps steps.

units--same as example 1.

in steps--"in" indicates that the reaction will be divided into steps number of steps and must be lower case. Example 2 performs exactly the same calculations as example 1, 1.0 mol of reaction is divided into 4 steps. The first step adds 0.25 mol of reaction to the initial solution; the second step adds 0.5 mol of reaction to the initial solution; the third 0.75; and the fourth 1.0.

If line 2 is not entered, the default is one step of 1.0 mol.

Notes

Example problems

Related keywords

Example 1

Explanation 1

Example 2

Explanation 2

Notes

Example problems

Related keywords

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