Tip:
Highlight text to annotate it
X
Welcome to the third tutorial on using SCM's COSMO-RS program.
Now this tutorial begins where tutorial two left off,
and we're just going to open that file
and save it as “tutorial3”
...give it a new name...
and all the numbers should be right from last time, so we’ll go ahead and start calculating properties.
First we’ll calculate the vapor pressure of methanol
from zero to a hundred degrees Celsius.
...and it asks us to save it before we run it, and we do...
and there are the results.
Now the graph on the right is fairly easy to manipulate.
We’ll change the title here to something more descriptive.
And we can change the pressure units to whatever we want. ...lots of things that we can vary here.
Show the data points.
There you see the results.
Now we're going to calculate a boiling point.
This time instead of for
a pure solvent we’ll do a mixture.
50/50 mixture of methanol and ethanol, so we’re going to set our fractions to
0.5 for each one.
And we're going to vary our pressure
from 1/10th of an atmosphere up to a full atmosphere.
...typing that in here - lower number first.
And go ahead and run this one as well.
This calculation takes a little bit longer - more complicated than the first one we wrote.
So we’ll step away for a few seconds here,
about a minute and a half.
And once it's done the results are shown on the right.
You can see what each one of these
curves mean in the graph.
Moving along to our next property -
log partition coefficients.
This time we’ll do benzene in water.
...entering some parameters here.
Run this one.
The results this time are in table form on the right.
Next propertie is activity coefficients. Here we’ll just do water as an example.
...all default parameters.
There are the results.
Four different
solutes dissolved
in water.
Here we're going to do a
solubility calculation:
benzene in water.
And we can vary the temperature here:
273 up to 373 Kelvin.
Save this one and run it.
There are the results on the right.
And if we want
we can switch it around;
exchange solvents and solutes.
And this time the solubility of water in benzene
will be displayed on the right.
Now the next few calculations are going to be
vapor-liquid equilibrium calculations.
Here we'll be calculating water and methanol.
And there are the results for the various
mole fractions.
...a more detailed look here.
Now we're going to add some
empirical parameters
for water.
We happen to know
the vapor pressure
at a particular temperature,
and we can use this to aid in our modeling.
And we'll do the same thing with ethanol.
It has a higher vapor pressure at the same temperature
See what it is here.
...same temperature for that one.
And I want to run this calculation
at that temperature
And choose what I want a to graph.
And I’ve actually started running it with water and methanol; I meant to do water and ethanol.
But the calculation completes very quickly so it's easy to go back and correct that mistake,
run at this time with water and ethanol as we intended.
And there are the results on the right.
Of course we can quickly change things around on the graph
to display what we want.
Now we're going to do one final calculation,
resetting these numbers back to zero.
...this time changing from isotherm to isobar.
And we're going to do a calculation on methanol and ethanol.
Just to get a little variety here.
...changing the things we want display on the graph,
saving it and running it.
It's another longer calculation,
but longer in this case the only means about a hundred seconds.
And there are the results on the right.
And that concludes this tutorial.
Thank you for watching.