Use of Aspen Plus and SPLIT to calculate phase equilibria and ternary

residue curves
For each of the following procedures it is first necessary to select components and a
thermodynamic package. See Selection of a thermodynamic model. If you have
experimental data for phase equilibria you should compare these data with the predictions
of Aspen or HYSYS. Alternately, you can fit (regress) data to a property methods to obtain,
for example, binary interaction parameters.

Binary phase diagrams and ternary residue curves

1. Open the Aspen Plus User Interface.

2. Select a suitable template, probably “General with Metric Units.”
3. Go to Data/Setup, Specifications, Global. Give your case a name, probably the
components you are investigating. For Run type, select Property Analysis. (For
SPLIT, you need to select Flowsheet, as described below. Selecting Flowsheet also
works here, but then streams and at least one operation must be specified and
convergence obtained.) Choose a pressure (this can be changed later) and the phases
you expect to be present at equilibrium. Select Vapor-Liquid-Liquid if there’s any
possibility of liquid-phase immiscibility. To go to the next setup page, Components
Specification, click on the N icon.
4. Components, Specification, Selection. Click on Find. Type in the name or chemical
formula of the first components, Find now, click on the right one, Add. Continue
until you have entered all components (must be at least 2). Close. N
5. Properties, Specification, Global. Process type ALL. Select a suitable Base
thermodynamic property method. N
6. Properties, Parameters, Binary Interaction. If it appears, click on “Estimate all
missing parameters by UNIFAC. N
7. PT PHASE ENVELOPE: Aspen now asks which property you want to estimate.
(You can skip this step and go directly to step 9, if you have no interest in generating
a PT phase envelope.) Click on New, give it a suitable name, select PTENVELOPE.
OK. Insert any flow rates. N Go to Next required input step. Should then indicate
that input is complete and load the simulation engine.
8. To see the results, Data/Setup, Properties, Analysis, your name for the simulation just
run (previous step), Results. To plot table, Plot/PlotWizard. This shows P versus T
for saturated liquid (VFRAC = 0.0), saturated vapor (VFRAC = 1.0) plus any other
vapor fractions you specified in step 7. The composition is that specified via the flow
rates in the previous step. If an equation-of-state model was chosen in step 5, the
saturated liquid and vapor curves will meet at the critical point for this composition.
BINARY PHASE DIAGRAMS: Continue with step 2 of Properties for Binary Systems:

9. Tools/Analysis/Property/Binary. Select Txy, Pxy or Gibbs energy of mixing for

Analysis type. Select the components you wish, Basis (probably mole fraction),
Component, Valid phases, T or P. Go. This should produce the desired phase
diagram. Right-click on the figure to select properties other than the defaults.
10. Close the figure to see the table of results. Click on Plot Wizard to select other related
phase diagrams. (Gamma is the liquid activity coefficients. If an activity-coefficient
thermodynamic model was whose, this assumes the vapor is an ideal gas, i.e.
compressibility near 1; far from critical conditions.)
11. TERNARY RESIDUE CURVES: See Aspen help instructions and residue maps.
Tools/Analysis/Property/Residue, select P and number of curves. Go. A residue
curve is a plot of the composition of a liquid as it is evaporated, assuming that the
liquid is completely mixed (uniform composition), the vapor and liquid are in
equilibrium when the vapor is produced, and the vapor is instantly removed once it
is produced. It approximates the liquid composition in batch distillation without
reflux, and the liquid composition versus height in a packed column at total reflux.
Unfortunately, the plot created by Aspen Plus does not explicitly show any azeotropes,
liquid-liquid tie lines (if any), distillation boundaries across which one cannot cross
with equilibrium stages, or arrows on the residue curves. For this sort of information,
one must access SPLIT within Aspen Plus (see below). Right-click on plot, Grid,
Cartesian to convert to cartesian coordinates.
12. TRYING OTHER THERMODYNAMIC MODELS (“Base method”): Data/Setup,
Properties, Specifications. Select all of those you wish to investigate. As you select
each, it will show up under the Setup Properties, Property Methods. When finished,
repeat steps 9, 10, 11 for each method. Compare with experimental data to select the
best. In the absence of data, select those with the most BIPs and reasonable phase
diagrams.