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REACTION_TEMPERATURE

This keyword data block is used to define temperature during batch-reaction steps. 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 or a range of numbers to designate this temperature definition. A range of numbers may 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 (°C) 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, °C.

temp 2 --Temperature of final reaction step, °C.

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 KINETICS, REACTION, or REACTION_PRESSURE input, the temperature of the additional steps will be temp 2 .

Notes

If more batch-reaction steps are defined in KINETICS, REACTION, or REACTION_PRESSURE 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 change in n-1 equal increments. In contrast, 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 ( -thermal_diffusion in the TRANSPORT data block), an exchange of heat may take place that will cause the temperature of the cell to change as transport progresses.

Example problems

The keyword REACTION_TEMPERATURE is used in example problems 2 and 22.

Related keywords

ADVECTION, KINETICS, REACTION, REACTION_PRESSURE, and TRANSPORT.


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