Difference between revisions of "Keywords and settings"
(→Settings block) |
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| Line 42: | Line 42: | ||
| Whether to perform a thermodynamic degree of rate control analysis. (You need to set KEYCOMPONENTS for this) | | Whether to perform a thermodynamic degree of rate control analysis. (You need to set KEYCOMPONENTS for this) | ||
| 1 | | 1 | ||
| + | |- | ||
| + | | REAGENTS | ||
| + | | List of reagents for which the reaction orders will be calculated | ||
| + | | ''NULL'' | ||
| + | |- | ||
| + | | PRODUCTS | ||
| + | | List of products | ||
| + | | ''NULL'' | ||
| + | |- | ||
| + | | KEYCOMPONENTS | ||
| + | | List of compounds on which the reaction orders, apparent activation energy, DRC, DSC and/or TDRC analysis should be based | ||
| + | | ''NULL'' | ||
|- | |- | ||
| GNUPLOT | | GNUPLOT | ||
| Line 60: | Line 72: | ||
|- | |- | ||
| DRCDIFF | | DRCDIFF | ||
| + | | Step size used in the linear fitting for the degree of rate control analysis | ||
| + | | 0.002 (Wide: 0.02; Normal: 0.002; Tight: 0.00002) | ||
| + | |- | ||
| + | | TDRCDIFF | ||
| Step size used in the linear fitting for the degree of rate control analysis | | Step size used in the linear fitting for the degree of rate control analysis | ||
| 0.002 (Wide: 0.02; Normal: 0.002; Tight: 0.00002) | | 0.002 (Wide: 0.02; Normal: 0.002; Tight: 0.00002) | ||
Revision as of 17:42, 19 July 2017
Settings block
The list below is an overview of all the keywords that can be placed inside the &settings block. All keywords have a default value, so if these are not specified within the block, then the default value is used.
| Keyword | Explanation | Default value |
|---|---|---|
| DEBUG | Output additional debug statements | 0 |
| PRESSURE | The total pressure in the gas phase. If the value if negative, calculate the total pressure from the sum of the starting pressure of the compounds. | -1 |
| PRECISION | Amount of significant digits to use in output. | 10 |
| USETIMESTAMP | Whether to place the output in a new folder which name is based on the current time stamp. If 0, then all output is placed inside a 'RUN' folder. | 1 |
| ORDERS | Whether to calculate the reaction orders. (You need to set KEYCOMPONENTS for this) | 1 |
| EACT | Whether to calculate the apparent activation energy. (You need to set KEYCOMPONENTS for this) | 1 |
| DRC | Whether to perform a degree of rate control analysis. (You need to set KEYCOMPONENTS for this) | 1 |
| TDRC | Whether to perform a thermodynamic degree of rate control analysis. (You need to set KEYCOMPONENTS for this) | 1 |
| REAGENTS | List of reagents for which the reaction orders will be calculated | NULL |
| PRODUCTS | List of products | NULL |
| KEYCOMPONENTS | List of compounds on which the reaction orders, apparent activation energy, DRC, DSC and/or TDRC analysis should be based | NULL |
| GNUPLOT | Whether to output GNUPlot-style graphs | 0 |
| MAKEPLOTS | Whether to create plots | 1 |
| ORDERSDIFF | Step size used in the linear fitting of reaction orders | 0.2 (Wide: 0.4; Normal: 0.2; Tight: 0.002) |
| EACTDIFF | Step size used in the linear fitting of the apparent activation energy | 0.002 (Wide: 0.02; Normal: 0.002; Tight: 0.00002) |
| DRCDIFF | Step size used in the linear fitting for the degree of rate control analysis | 0.002 (Wide: 0.02; Normal: 0.002; Tight: 0.00002) |
| TDRCDIFF | Step size used in the linear fitting for the degree of rate control analysis | 0.002 (Wide: 0.02; Normal: 0.002; Tight: 0.00002) |
| BOOSTER | Default multiplier used to speed-up reaction rates; sometimes leads to faster convergence towards the steady-state solution | 1.0 |
| SOLVERTYPE | Type of integration method to use for solving the system of ordinary differential equations | 1.0 (BDF) |
| SOLSTOPTIME | Specificies when the solver should re-evaluate the Jacobian matrix. A value of 1 means at every time step. | 1.0 |
| SOLMAXSTEP | Maximum number of internal steps the solver is allowed to take. | 5000 |
| SOLTESTFAIL | Maximum number of test failures before the solver gives up | 70 |
| SOLCONVFAIL | Maximum number of convergence failures before the solver gives up | 100 |
Graphs block
Inside the graphs block, you can set the colors used in the non-GNUPLOT graphs for specific components. On each line, you place the compound between curly brackets followed by the RGB color code. For example:
&graphs
# fix colors for particular compounds
{A*} #E74C3D
{B*} #F29C1F
{C*} #287FB9
{*} #15A086
Selectivity block
Inside the selectivity block, you can specify mole balances on which basis you calculate selectivity and degree of selectivity control graphs. You need to specify a name, a key component and one or more products (typically more than one, else the concept of selectivity is rather trivial).
&selectivity
species_balance; {A}; {E},{F}
In the above example, the name of the mole balance block is "species_balance", the keycomponent is A and the products of interest are E and F. A detailed example on how to use this block is explained here.
