Customizing RADFRAC Convergence

Advanced Distillation with Aspen Plus Customizing RadFrac Convergence
Customizing RadFrac Convergence
Advanced Distillation with Aspen Plus
© 2002 AspenTech. All Rights Reserved.
Lesson Objectives
• Understand how to customize RadFrac convergence

algorithms
© 2002 AspenTech. All Rights Reserved. 9–1 Aspen Technology, Inc.

RadFrac Convergence Form
Basic Convergence Input
From the Basic sheet, you can alter the following convergence
parameters:
• Algorithm (only for Custom Convergence).
• Maximum iterations.
• Error tolerance.
• Initialization method (only for Custom Convergence).
• Damping level.
• Liquid-liquid phase splitting method.
• Solids handling.

Convergence Methods
• To customize convergence methods, first choose

Custom on the RadFrac Specifications form.
• This will allow you full freedom to select both the
convergence method and the initialization strategy.
• For details on convergence methods, refer to lesson 6.
Custom Convergence
Specifying Custom Convergence on the Setup
Configuration sheet allows the user to select convergence
strategy:

Algorithms
• Four algorithms can be selected on the Algorithm field:

– Standard
– Sum-Rates
– Nonideal
– Newton
• Parameters for the specific algorithms are on the

Convergence Algorithm sheet.
Maximum Iterations
• Most problems converge within the standard default 25

iterations.
• Complex columns may need more.
– Large numbers of components
– Reactions
– Chemistry
– Liquid-liquid equilibrium
• In general, increase Maximum iterations if Err/Tol is

decreasing but convergence is not achieved in 25
iterations.

Error Tolerance
• The tolerance specified here is the outside loop

convergence tolerance. Expect errors of this magnitude
in:
– Dew and bubble points
– Mass balance (component and total)
– Enthalpy balance
• The default value is 10-4. Do not increase this value.
• Decrease (tighten) when necessary.
Tightening Error Tolerance
Tighten tolerance in these situations:
• Following trace components.
• LLE where one liquid phase is small.
• Any time greater accuracy is desired.
• RadFrac blocks inside recycle loops.

– Default tear stream tolerance is 10-5
– Errors in RadFrac can impede tear convergence
– Make RadFrac tolerance 1 or 2 orders of magnitude tighter than tear
stream tolerance (otherwise noise from RadFrac results may
adversely affect higher level iterations)

Flowsheet with Recycle

Recycle
RadFrac convergence tolerance should be tighter than

tear stream tolerance.
Initialization Option
Use this strategy For this situation

……………………………………………………………………
Crude For wide boiling systems with
multidraw columns
……………………………………………………………………
Chemical For narrow boiling chemical systems
……………………………………………………………………
Azeotropic For azeotropic distillation columns
……………………………………………………………………
Cryogenic For cryogenic applications (for
example, air separations)
……………………………………………………………………

Damping Level
• RadFrac offers four damping levels:

– None (default): No damping
– Mild: Mild level of damping
– Medium: Medium level of damping
– Severe: Maximum damping
• Use damping to stabilize convergence if excessive

oscillation occurs during convergence (when Err/Tol
oscillates when near solution).
• Damping slows convergence – with Severe damping
extra iterations are almost always needed.
Liquid-Liquid Phase Split Algorithm
Gibbs (default)
– Uses Gibbs Energy minimization
– Stable, reliable
– Requires that LLE model be thermodynamically consistent
Eq-Solve
– Equates component fugacities
– May find false roots
– Fast
Hybrid (new for Aspen Plus 10)

– Uses Eq-solve to find all roots and Gibbs to select one
– Should be faster than Gibbs; requires consistency

Solids Handling
Overall (default)
– All solids are removed from feed streams and put into bottom
streams
– Makes column heat balance easier to solve
– Small errors in duties and bottoms temperature
– Flow specifications (Bottoms flow, e.g.) do not include solids
Stage
– Solids move down the column, are present on all stages below
feeds
– Gives correct heat balances and temperatures
– Flow specifications include solids
Fixing Convergence Problems
Err/Tol Steps
Decreases
but slowly Increase the number of iterations
Oscillates Increase Damping Level
Diverges 1) Provide Initial Estimates
2) Check specifications for problems
3) Simplify the specifications
4) Try different algorithms
5) Tune algorithm parameters

Convergence Algorithm Sheet
• This sheet allows input for details of three-phase

calculations and for algorithm -specific parameters.
• It has four Subsections:
1. Sum-rates parameters
2. Newton parameters
3. Non-ideal parameters
4. Three-phase parameters
Sum-Rates Parameters
Jacobian Method controls when and how the Jacobian

(matrix of partial derivatives) is calculated.
– Initial - Calculates the Jacobian initially, updates it with the
Broyden method once inside loop has converged
– Rmsol - keeps recalculating Jacobian until outside loop error
falls below the Update threshold. Below the Update threshold
Broyden is used.
– The Update threshold default is 0.01
– The Rmsol method is slower (more Jacobian calculations are
done) but more stable. Lowering the threshold increases this
effect.

Newton Parameters
Newton’s method requires large amounts of intermediate

storage space. Two parameters control the amount of
space allocated:
– Maximum size
– Storage factor
These may need to be increased for large problems. If

so, you will get an explicit error message when you first
run the column.
Non-Ideal Method Parameters
Gamma model controls what activity coefficient model is

used to extrapolate activity coefficients in the inside loop
– Margules
– Combined (Wilson and Margules)
User can also specify limits on extrapolated activity

coefficients at the midpoint and at infinite dilution
– Increasing max gamma at infinite dilution can reduce iterations
needed for highly non-ideal (high activity coefficient) systems
– Increasing max gamma at midpoint may reduce outside loop
iterations but increase inside loops
© 2002 AspenTech. All Rights Reserved. 9 – 10 Aspen Technology, Inc.

Three-Phase Parameters
Mole-fraction threshold for 2nd liquid key component

• Allows user to control whether a single liquid phase is
called liquid1 or liquid2. Does not affect phase
equilibrium calculations. Water-Butanol Liquid-Liquid Phase Diagram
150
• Default is 0.5.
125
Temperature C
100
75
50
25
0.5 0.55 0.6 0.65 0.7 0.75 0.8 0.85 0.9 0.95 1
© 2002 AspenTech. All Rights Reserved. Mole Fraction of Water
Additonal Three-Phase Parameters
Gamma-model option for 2nd liquid phase:

– Constant (computed from the outside loop)
– Margules (default -- acts like non-ideal algorithm)
Maximum liquid-liquid phase split iterations:

– Controls LL iterations in inside loop
– LLE done rigorously in outside loop
– Default is 20
Maximum initialization passes:

– Controls number of initialization iterations in which two liquid phases
are assumed to exist on all stages
– Default is 0. Using 1 or 2 may aid convergence when initialization
does not predict the region of LLE well.

Convergence Advanced Sheet
• A large number of unrelated options and parameters in

alphabetical order.
• Duplicates parameters on some other forms (Maxol).
• Keeps all the old input language functionality.
• Often uses input language terminology.
» This section covers the most important parameters in a

(somewhat) more logical order.
Advanced Tab Parameters
• Absorber (Yes or No)

– Controls inside-loop convergence for Standard algorithm
– Use ‘Yes’ for absorbers and strippers without condenser or
reboiler
• Fminfac
– Lower limit of tray flow rate (vapor or liquid) as a fraction of
sum of all feed flows
– Default is 10-5. Lower this only if there are expected to be
some very small flows

Design Spec Parameters
• Dsmeth
– Controls the design spec method used with Newton algorithm
– Simult (default) solves them with all the other equations
(usually quicker)
– Nested solves them in a separate loop
(gives results even if spec is not satisfied)
• Rmsol0
– Specifies the RMS outside loop error below which design spec
iterations are performed
– Default is 0.1. Decreasing this may help if column appears to
diverge once middle loop iterations begin
Feed Flash Parameters
• Flash-Maxit
– Controls how many iterations are allowed for the feed flash
– Default is 50
– Often 75 or more are needed for difficult flashes, especially
• Liquid-liquid Equilibrium
• Electrolyte Chemistry
• Flash-tol
– Controls feed flash tolerance (to override global flash-tol)
– Rarely changed

Local Enthalpy Model Parameters
• Hmodel1
– Mole, Mass, or Pseudomass weighting
• Hmodel2
– No-Temp: local enthalpy dependence only from ideal gas
(usually adequate)
– Temp: local T dependence calculated initially (needed for
absorbers because sensible heat effects are important)
– Update: recomputes local Temp dependence every pass
(rarely used)
Both are automatically chosen, but can be overridden
Local K-value Parameter
• Kmodel choices:
– X weights based on liquid mole fractions
– Y weights based on vapor mole fractions
– K based on (vapor mole fractions)/(k+1)
– This is chosen automatically based on type of distillation

calculation
– Change to X or Y for systems with electrolytes

Inside Loop Parameters (1)
• Maxil
– Controls how many Inside Loop iterations are allowed per
outside loop
– Increasing Maxil can help middle loop (design spec)
calculations converge
– Do not increase unless there are design specs
– Do not increase above about 20 (if 20 is not enough, the
problem lies elsewhere)
Inside Loop Parameters (2)
Ilmeth
– Controls how the inside loop is converged
– Broyden (default)
• Usually the fastest
– Wegstein
• May be necessary for very large columns (200+ stages)
• Uses less storage than Broyden, but is slower
• May require increasing Maxil
– Newton (bigger and faster than Broyden; good with tray

efficiencies)
– Schubert (default when using Sum-Rates)

Acceleration and Damping Controls
• Acceleration (and damping) for the Bounded Wegstein

method:
– Qminbwol
– Qmaxbwol
– Qminbwil
– Qmaxbwil
» In Aspen Plus 10, use of the Damping control on the

Convergence Basic tab is preferred.
Wegstein Parameters (1)
Qminbwol:
The lower bound on qOL (Wegstein acceleration parameter).
The default is 0.
qkOL = 0 x kOL+1 = xˆ kOL (direct substitution)
1 ˆk
qkOL = 0.5 xkOL+1 = ( xOL + xkOL ) (simple midpoint damping)
2
Set Qminbwol to 0.5 if outside loop convergence

behavior is very erratic or is divergence occurs.

• Qmaxbwol
The upper bound on qOL (default is 0.5).
NOTE: If you increase Qminbwol beyond 0.5, for

consistency, you must increase Qmaxbwol.
• Qminbwil
The lower bound on q IL (default is 0).
Set Qminbwil to 0.5 if outside loop convergence behavior

is very erratic or if divergence occurs.
• Qmaxbwil
The upper bound on q IL (default is 0.5).
NOTE: If you increase Qminbwil beyond 0.5, for

consistency, you must also increase Qmaxbwil.

Acceleration and Damping Controls
Rmsol1
– Controls when Broyden method is used to accelerate the
convergence of selected variables
– Below this Outside Loop RMS error, Broyden is used
– Decrease this number if RadFrac converges to a point and
then stalls or becomes erratic
– If Rmsol1 is less than the overall convergence tolerance,
Broyden is never used
» In Aspen 10, use of the Damping control on the Convergence

Basic tab is preferred.
Rmsol1
• RadFrac converges the outside loop by a combination of

bounded Wegstein andk Broyden
k+ 1
methods:
k
x OL = q OLi • x OLi + (1- qOL i )x̂ OL i
k k
– Wegstein
(x OLi , x OLi )
k
→ qOL
k
i
(x OLi , x OLi )
k -1
→ q kOLi
k +1
(x OL − x OL ) = x̂ OL − x OL
k k k k
J OL
– Broyden
k = iteration index
x OLi = assumed value of the ith OL variable
x̂ OLi = calculated value of the ith OL variable

RadFrac Convergence Recap
• Recheck that the problem is well-posed (physically reasonable) and

as simple as realistically possible.
• If Err/ Tol is decreasing, give it more iterations.
• Change Convergence algorithm
• Improve Initialization by:
– Choosing a better initialization method, or
– Giving estimates
• Increase Damping level

• Tune convergence parameters
• Reinitialize!
Workshop 8A: Absorber Column
GAS-O U T
WATER
COLUMN
GAS-IN
BOTMS
START WITH: WS8A-ABSORBER.BKP

Workshop 8B: Acetone/Water Column
DIST
FEED COL-FEED COLUMN
HEATER
BOTMS
START WITH: WS8B-ACETONEWATER.BKP
Workshop 8C: Sour Water Stripper
OVHD
FEED
COLUMN
STEAM
BOTTOMS
START WITH: WS8C-SOURWAT.BKP

Workshop 8D: VCM Column
OVHD
FEED1
COLUMN
FEED2
BOTMS
START WITH: WS8D-VCMCOL.BKP
Workshop 8E: Ethanol Dehydration
AZ-OVHD
FEED
CH-PHS
AZEO-COL
ETOH-PRO
START WITH: WS8E- ETOHDEHY.BKP

Workshop 8F: Propanol/Butanol/Water
COLUMN OVHD
FEED SIDE
BOTMS
START WITH: WS8F-PBW.BKP
Workshop 8G: Electrolyte Column

GAS-PROD
WATER
COLUMN
SOURGAS
BOTTOMS
START WITH: WS8G-ELEC.BKP

Customizing RADFRAC Convergence

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Advanced Distillation with Aspen Plus Customizing RadFrac Convergence

Customizing RadFrac Convergence

Advanced Distillation with Aspen Plus

© 2002 AspenTech. All Rights Reserved.

• Understand how to customize RadFrac convergence

© 2002 AspenTech. All Rights Reserved.

© 2002 AspenTech. All Rights Reserved. 9–1 Aspen Technology, Inc.

RadFrac Convergence Form

© 2002 AspenTech. All Rights Reserved.

Basic Convergence Input

• Algorithm (only for Custom Convergence).

• Initialization method (only for Custom Convergence).

• Liquid-liquid phase splitting method.

© 2002 AspenTech. All Rights Reserved.

© 2002 AspenTech. All Rights Reserved. 9–2 Aspen Technology, Inc.

• To customize convergence methods, first choose

© 2002 AspenTech. All Rights Reserved.

© 2002 AspenTech. All Rights Reserved.

© 2002 AspenTech. All Rights Reserved. 9–3 Aspen Technology, Inc.

• Four algorithms can be selected on the Algorithm field:

• Parameters for the specific algorithms are on the

© 2002 AspenTech. All Rights Reserved.

• Most problems converge within the standard default 25

• In general, increase Maximum iterations if Err/Tol is

© 2002 AspenTech. All Rights Reserved.

© 2002 AspenTech. All Rights Reserved. 9–4 Aspen Technology, Inc.

• The tolerance specified here is the outside loop

• The default value is 10-4. Do not increase this value.

• Decrease (tighten) when necessary.

© 2002 AspenTech. All Rights Reserved.

Tightening Error Tolerance

Tighten tolerance in these situations:

• Following trace components.

• LLE where one liquid phase is small.

• Any time greater accuracy is desired.

• RadFrac blocks inside recycle loops.

© 2002 AspenTech. All Rights Reserved.

© 2002 AspenTech. All Rights Reserved. 9–5 Aspen Technology, Inc.

Flowsheet with Recycle

RadFrac convergence tolerance should be tighter than

Use this strategy For this situation

© 2002 AspenTech. All Rights Reserved.

© 2002 AspenTech. All Rights Reserved. 9–6 Aspen Technology, Inc.

• RadFrac offers four damping levels:

• Use damping to stabilize convergence if excessive

© 2002 AspenTech. All Rights Reserved.

Liquid-Liquid Phase Split Algorithm

Hybrid (new for Aspen Plus 10)

© 2002 AspenTech. All Rights Reserved.

© 2002 AspenTech. All Rights Reserved. 9–7 Aspen Technology, Inc.

© 2002 AspenTech. All Rights Reserved.

Fixing Convergence Problems

© 2002 AspenTech. All Rights Reserved.

© 2002 AspenTech. All Rights Reserved. 9–8 Aspen Technology, Inc.

Convergence Algorithm Sheet

• This sheet allows input for details of three-phase

© 2002 AspenTech. All Rights Reserved.

Jacobian Method controls when and how the Jacobian

© 2002 AspenTech. All Rights Reserved.

© 2002 AspenTech. All Rights Reserved. 9–9 Aspen Technology, Inc.

Newton’s method requires large amounts of intermediate

These may need to be increased for large problems. If