List of possible input flags¶
The UNIFAC program accepts a few additional flags to specify system conditions, choose a template for the calculation, or set the number of points taken over a provided range (e.g., a temperature range). A summary of these input options is provided below. In the following section, examples are given for each flag.
|-t||One of a number of template strings to indicate the problem type|
|-temperature||One/two values (K) to specify the system temperature/temperature range|
|-n||the number of steps taken if a range is specified or for a BINMIXCOEF or TERNARYMIX calculation|
|-preset||an integer to indicate which solvent system is chosen for logP calculations|
Examples of general program flags¶
In this section, we provide a brief example of each of the above flags.
The -t flag has been shown in previous examples and will be described in more detail in the following section. The -t flag must be followed by one of the following template names:
LOGP ACTIVITYCOEF PURESOLUBILITY SOLUBILITY VAPORPRESSURE PUREVAPORPRESSURE BINMIXCOEF TERNARYMIX
A brief example of this for the ACTIVITYCOEF template is given below:
$ADFBIN/unifac -smiles "CCCCO" "CCCOCCC" -x 0.5 0.5 -t SOLUBILITY
In this example, we take the previous DDT solubility calculation and perform the calculation at a temperature of 310 K. This is shown below:
$ADFBIN/unifac -smiles \ "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl" -hfusion 26.28 -meltingpoint 383 \ "CCO" -x 0.0 1.0 -temperature 310 -t SOLUBILITY
If we want to calculate the solubility over a temperature range (say, 310-350 K), we need to specify the temperature flag twice and also include a number of steps to take between the two temperatures with the -n flag. This looks like the following:
$ADFBIN/unifac -smiles \ "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl" -hfusion 26.28 -meltingpoint 383 \ "CCO" -x 0.0 1.0 -temperature 310 -temperature 350 -n 10 -t SOLUBILITY
The -n flag specifies a number of steps to take between a temperature range or the number of steps to take along each mole fraction axis for a BINMIXCOEF or a TERNARYMIX calculation. For an input value of N for the -n flag, the BINMIXCOEF and TERNARYMIX templates consider the following number of distinct mole fraction combinations:
|Template||Number of distinct systems considered|
If we wanted to calculate the thermodynamic properties of a binary mixture with a very small step size, we could input a N value of 1000 to take 1005 samples of the mole fraction space:
$ADFBIN/unifac -smiles \ "CCCCOCC" -antoine 5 1500 30 \ "CCCCCC" -antoine 6 1234 10 \ -t BINMIXCOEF -n 1000
The preset flag is used for a logP calculation. A preset of 2 (default) indicates that that we do a logP calculation on the traditional Octanol/Water system. This looks like the following:
$ADFBIN/unifac -smiles "CCCCOCC" -t LOGP -preset 2
More information on the preset flag options for the LOGP template will be given in the templates section.