REACTION_TEMPERATURE
This keyword data block is used to define temperature during batch-reaction steps. It is necessary to enter this data block if a temperature other than the default temperature is needed for batch-reaction calculations. This data block can also be used to specify the temperature in a cell or range of cells during advective transport calculations (
ADVECTION) and the initial temperature for a cell or range of cells in advective-dispersive transport calculations (
TRANSPORT).
Example data block 1
Line 0: REACTION_TEMPERATURE 1 Three explicit reaction temperatures.
Line 1: 15.0 25.0 35.0
Explanation 1
Line 0:
REACTION_TEMPERATURE [
number
] [
description
]
REACTION_TEMPERATURE is the keyword for the data block.
number
--Positive number to designate the following temperature data. 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. Default is 1.
description
--Optional comment that describes the temperature data.
Line 1:
list of temperatures
list of temperatures
--A list of temperatures, in Celsius, that will be applied to batch-reaction calculations. More lines may be used to supply additional temperatures. One batch-reaction calculation will be performed for each listed temperature.
Example data block 2
Line 0: REACTION_TEMPERATURE 1 Three implicit reaction temperatures.
Line 1: 15.0 35.0 in 3 steps
Explanation 2
Line 0:
REACTION_TEMPERATURE [
number
] [
description
]
Same as example data block 1.
Line 1:
temp
1
, temp
2
,
in
steps
temp
1
--Temperature of first reaction step, in Celsius.
temp
2
--Temperature of final reaction step, in Celsius.
in
steps
--"
in" indicates that the temperature will be calculated for each of
steps
number of steps. The temperature at each step,
i
, will be calculated by the formula
; if
steps
= 1, then the temperature of the batch
reaction will be 
. Example data block 2 performs exactly the same calculations as example data block 1. If more batch-reaction steps are defined by
REACTION or
KINETICS input, the temperature of the additional steps will be
temp
2
.
Notes
If more batch-reaction steps are defined in
REACTION or
KINETICS than temperature steps in
REACTION_TEMPERATURE, then the final temperature will be used for all of the additional batch-reaction steps.
INCREMENTAL_REACTIONS keyword has no effect on the
REACTION_TEMPERATURE data block. The default temperature of a reaction step is equal to the temperature of the initial solution or the mixing-fraction-averaged temperature of a mixture.
REACTION_TEMPERATURE input can be used even if there is no
REACTION input. The method of calculation of temperature steps using "
in" is slightly different than that for reaction steps. If
n
temperature steps are defined with "
in
n
" in a
REACTION_TEMPERATURE data block, then the temperature of the first reaction step is equal to
temp
1
; temperatures in the remaining steps changes in
n-1
equal increments. If
n
reaction steps are defined with "
in
n
" in a
REACTION data block, then the reaction is added in
n
equal increments.
In an advective transport calculation (
ADVECTION), if
REACTION_TEMPERATURE
n
is defined (or a range is defined
n
-
m
), and
n
is less than or equal to the number of cells in the simulation, then the first temperature in the data block of
REACTION_TEMPERATURE
n
is used as the temperature in cell
n
(or cells
n
-
m
) for all shifts in the advective transport calculation. In advective-dispersive transport simulations (
TRANSPORT), the initial equilibration also occurs at the first temperature of
REACTION_TEMPERATURE
n
in cell
n
. However, depending on the setting of
temperature_retardation_factor, an exchange of heat may take place that will cause the temperature of the cell to change as the advective-dispersive transport calculation progresses.
Example problems
The keyword
REACTION_TEMPERATURE is used in example problem 2.
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