Process Simulation Fundamentals

Maurizio Fermeglia
Maurizio.fermeglia@units.it
Department of Engineering & Architecture
University of Trieste
 Agenda
Process simulation goals and definitions
Material and energy balances
Degrees of freedom analysis
Process simulation fundamentals,
Process simulation in the life cycle of chemical processes
Trends of process simulation
Users guidelines
Limitations and points of attention in process simulation
Conclusions and perspectives

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 2

 What is Simulation
Simulation is the act of representing some aspects of the
real world by numbers or symbols which may be
manipulated to facilitate their study

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 3

 Process Simulation
Process: a group of operations that transform input streams
into product streams by means of chemical-physical
transformations
Simulation: the mathematical representation of the reality by
using a computer
Dynamic process: a process which is studied in the time
domain rather than in steady state

Thermophysical properties: the crucial point

Data Banks: the basic value
Unit operations: mathematical modelling
Other modules such as optimization, numerical procedures,...
Cost estimation methods
.......

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 4

 What is a Process Simulator
An Engineering Tool which performs,
Automated calculations
Material and/or energy balances
Physical property estimations
Design/rating calculations
Process optimization

It is not a Process Engineer!!

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 5
 Flowsheet simulation
What is a flowsheet simulation?
It is a simulation in which a computer program solves
quantitatively the mathematical model of the
characteristics equations of a chemical process
Is it realiable?
The solution involves the adoption of underlying physical
relationships:
◼ Mass and energy balances
◼ Equilibrium relationships
◼ Reaction rate correlations
◼ Mass/heat transfer
What information will I obtain?
◼ Stream flowrates, composition and properties
◼ Operating conditions

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 6

 A typical flow-sheeting code: steady state

Numerical Material and

Subroutines Energy Balances
Editor

System Graphics

Manager Reports
Equipment sizing
Utilities Forms

Cost estimation

Database
(Physical
Economic and Properties,
Environmental Costs, TD
Evaluation models, etc)

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 7

 Design & Analysis through process
simulation/optimization

Splitter

Mixer Reactor Separator

What is our real world? A CHEMICAL PLANT

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 8

 Main steps in process simulation
Develop
process
model

Define the Splitter

problem
Collect
Mixer Reactor Separator additional
data
Analyze
results

Solve
model
equations

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 9

 Steady state simulation – solve algebraic
equations
Develop
process
model
ℎ(𝑥, 𝑦) = 0

Define the Splitter

problem
Collect
Mixer Reactor Separator additional
data
Analyze
results

Solve model
equations –
AE solver

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 10

 Process optimization – minimize function s.t.
constraints
Develop
process
model
ℎ(𝑥, 𝑦) = 0

Define the Splitter

problem
Collect
Mixer Reactor Separator additional
data
Analyze
results
Solve model
equations – 𝑀𝑖𝑛 𝜑(𝑥, 𝑦)
AE solver + 𝑠. 𝑡. 𝑔(𝑥, 𝑦) ≤ 0
NLP method ℎ1(𝑥, 𝑦) = 0

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 11

 Dynamic simulation– solve ordinary
differential equations
Develop 𝑑𝑥
= 𝑓(𝑥, 𝑦)
process 𝑑𝑡
model
ℎ(𝑥, 𝑦) = 0

Define the Splitter

problem
Collect
Mixer Reactor Separator additional
data
Analyze
results

Solve model
equations –
DAE solver

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 12

 Define the problem
What information do we need?

Splitter

Mixer Reactor Separator

Stream
data

Mixture Unit Process Equipment

Known data
compounds operation flowsheet data

Operating
data

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 13

 Define the problem
What do we need to select from a simulator?

Splitter

Mixer Reactor Separator

Unit
models

Mixture Unit Process Thermo-

Library
compounds operation flowsheet models

Method of
solution

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 14

 Example: ethanol production from ethylene

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 15

 Ethanol production from lignocellulosic
material

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 16

 Ethanol production from lignocellulosic
material

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 17

 Ethanol production from lignocellulosic
material

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 18

 From Real life to Process Simulator

Unit operation Module Pipelines Stream

(reactor) (Rstoic) s

IGCC Plant
IGCC Flowsheet
Recycle with decomposition
stream

Tear
stream
Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 19
 Material and energy Balances
The general balance equation

𝑖𝑛𝑝𝑢𝑡 + 𝑔𝑒𝑛𝑒𝑟𝑎𝑡𝑖𝑜𝑛 – 𝑜𝑢𝑡𝑝𝑢𝑡 – 𝑐𝑜𝑛𝑠𝑢𝑚𝑝𝑡𝑖𝑜𝑛 = 𝑎𝑐𝑐𝑢𝑚𝑢𝑙𝑎𝑡𝑖𝑜𝑛

Valid for Batch, Continuous and Semi batch

The procedure for a single unit
◼ Define the basis
◼ Write the flowchart ... write all the known variables, label unknowns
◼ Convert all the data in consistent units
◼ Perform the degree of freedom analysis
◼ Write the equations in an efficient solver
and solve the system
◼ Calculate the quantities requested in the problem + INPUT
statement
Balances on multiple-unit processes
(recycle – bypass) + GENERATION
ACCUMULATION -
Balances on reactive processes CONSUMPTION
◼ Molecular or atomic species
◼ Extent of reaction
- OUTPUT
Single phase and multiple phase systems

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 20

 Degrees of Freedom (DoF)
Intensive variables:
◼ Temperature, Pressure, concentration, …
Extensive variables
◼ mass flow, energy flow, …
Iterative variables
◼ n° of stages in a distillation column

𝑁𝑖 = 𝑁𝑣 − 𝑁𝑟

𝑁𝑖 = independent variables
Inherent relations (specific of the system)
𝑁𝑣 = total variables Mass balance relations
𝑁𝑟 = independent equations Energy balance relations
Phase equilibria relations
Chemical equilibria relations

𝑵_𝒊>𝟎: "problem is underspecified and additional variables must be specified in order to determine
the remaining variables"
𝑵_𝒊=𝟎: problem can be solved
𝑵_𝒊<𝟎: problem is overdetermined with redundant and possibly inconsistent relations
Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 21
 Stream
𝑁𝑣 = 𝑇, 𝑃, 𝑚,ሶ 𝐻𝑠𝑡𝑟𝑒𝑎𝑚 , 𝑥𝑖 = 1 + 1 + 1 + 1 + 𝑐 − 1 = 𝑐 + 3
𝑁𝑟 = 1

Enthalpy is a function of
composition, T and P
or

𝑁𝑣 = 𝑇, 𝑃, 𝑚,ሶ 𝐻𝑠𝑡𝑟𝑒𝑎𝑚 , 𝑥𝑖 = 1 + 1 + 1 + 1 + 𝑐 = 𝑐 + 4
𝑁𝑟 = 1 + 1
𝑐

෍ 𝑥𝑖 = 1
𝑖 𝑁𝑖 = 𝑐 + 2
Enthalpy is a function of
composition, T and P e.g.
c-1: components
1: temperature
1: pressure
1: mass flow

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 22

 Splitter
𝑁𝑣 = 3 ∗ 𝑐 + 2 + 1 = 3𝑐 + 7
Number of
Energetic
streams
balance

𝑁𝑟 = 2 + 2 ∗ 𝑐 − 1 + 1 + 1 = 2𝑐 + 2

Constant
Inherent relations
composition among
(constant T and P Mass Balance Energy Balance
inlet and 2 outlet
for inlet and outlets)
streams

𝑁𝑖 = 𝑐 + 5
e.g.
c+2: definition of inlet stream
1: temperature
1: pressure
1: any composition or heat
Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 23
 Mixer
𝑁𝑣 = 3 ∗ 𝑐 + 2 + 1 = 3𝑐 + 7
Number of
Heat
streams
exchanged

𝑁𝑟 = 𝑐 + 1

Mass balance Energetic balance

𝑁𝑖 = 2𝑐 + 6
e.g.
2*(c+2): definition of inlet streams
1: temperature
1: pressure

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 24

 Pump, Heat exchanger
𝑁𝑣 = 2 ∗ 𝑐 + 2 + 1 = 2𝑐 + 5
Number of
Energy/work
streams
balance

𝑁𝑟 = 𝑐 + 1

Mass balance Energy/work balance

𝑁𝑖 = 𝑐 + 4
e.g.
(c+2): definition of inlet stream
1: temperature
1: pressure or heat

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 25

 Partial Condenser/Reboiler/Flash
𝑁𝑣 = 3 ∗ 𝑐 + 2 + 1 = 3𝑐 + 7
Number of Energy/work
streams balance

𝑁𝑟 = 𝑐 + 𝑐 + 1 + 2 = 2𝑐 + 3
T and P constant among
Mass balance Phase equilibrium Energy Balance outlet streams

𝑁𝑖 = 𝑐 + 4

e.g.
(c+2): definition of inlet stream
1: temperature
1: pressure or heat

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 26

 Reactor
𝑁𝑣 = 2 ∗ 𝑐 + 2 + 1 + 𝑛 = 2𝑐 + 6
Number of Energy/work Stoichiometry of
streams balance reactions

Equilibrium or
𝑁𝑟 = 𝑐 + 1 + 𝑛 conversion fixed

Mass balance Energy balance

𝑁𝑖 = 𝑐 + 4 𝑁𝑖 = 𝑐 + 5
If reactions are If reactions are not
specified specified

e.g. e.g.
(c+2): definition of inlet stream (c+2): definition of inlet stream
1: temperature 1: temperature
1: pressure or heat 1: pressure or heat
1: equilibrium constant

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 27

 Separation column: Equilibrium stage
𝑁𝑣 = 4 ∗ 𝑐 + 2 + 1 = 4𝑐 + 9
Number of Heat n+1
streams exchanged
n
𝑁𝑟 = 𝑐 + 1 + 𝑐 + 2 = 2𝑐 + 3 n-1

Mass balance Energy balance Phase equilibria T,P equivalence

𝑁𝑖 = 2𝑐 + 6 q
Ln+1
Vn

e.g.
2(c+2): definition of inlet
streams
1: temperature
1: pressure Ln
Vn-1

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 28

 Separation column: Feed stage
𝑁𝑣 = 5 ∗ 𝑐 + 2 + 1 = 5𝑐 + 11
Number of Heat
streams exchanged n+1
n
𝑁𝑟 = 𝑐 + 1 + 𝑐 + 2 = 2𝑐 + 3
n-1
Mass balance Energy balance Phase equilibria T,P equivalence

𝑁𝑖 = 3𝑐 + 8 q Ln+1
Vn

e.g.
3(c+2): definition of inlet
streams
1: temperature
1: pressure Ln
Vn-1

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 29

 Separation column: Side stream stage
𝑁𝑣 = 5 ∗ 𝑐 + 2 + 1 = 5𝑐 + 11
Number of Heat n+1
streams exchanged
n
𝑁𝑟 = 𝑐 + 1 + 𝑐 + 4 + (𝑐 − 1) = 3𝑐 + 4 n-1
T,P equivalence Composition
Mass Energy balance Phase equilibria for 3 outlet
streams
equivalence
with Vn or Ln
balance
Ln+1 Vn
𝑁𝑖 = 2𝑐 + 7 q

e.g.
2(c+2): definition of inlet
streams
1: heat exchanged
1: pressure Ln Vn-1
1: mass flow of stream S

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 30

 Absorption column
𝑁𝑣 = 𝑛 ∗ 2𝑐 + 6 + 1
Pure Purified
solvent Gas
Number of DoF for each Energy
stages stage Balance

𝑁𝑟 = 2 ∗ 𝑐 + 2 ∗ (𝑛 − 1)
1

Streams ∀ stage DoF for each n-1 independent …

stream stages
n

𝑁𝑖 = 2𝑛 + 2𝑐 + 5

e.g. Dirty Polluted

2(c+2): definition of inlet solvent Gas
streams
n: P ∀ stage
n: Heat loss ∀ stage
1: number of stages

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 31

 Distillation column
𝑁𝑣 = 𝑐 + 4 + 𝑐 + 5 + 2𝑐 + 2𝑛 + 5 + 3𝑐 + 8 + 2𝑐 + 2𝑚 + 5 + 𝑐 + 4 = 10c + 2m + 2n + 31

Rectifying Feed Stripping

Condenser Splitter Reboiler
column stage column

Streams 2 3 4 5 4 3 Total = 21

Streams counted twice = 9 Streams independent = 12

𝑁𝑟 = 9 ∗ 𝑐 + 2

𝑁𝑖 = 2 ∗ (𝑛 + 𝑚) + 𝑐 + 13
e.g.
c+2: definition of feed
n,m: P ∀ stage
n,m: Heat loss ∀ stage
2: number of stages n,m
1: Reflux ratio
2: LK,HK recovery
6: T,P condenser, reboiler, splitter

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 32

 DoF Analysis of a Single Unit Operation
Two streams (1,2) are mixed adiabatically
◼ Each stream may contain any of five components (A, B, C, D, E)
◼ No phase changes take place
◼ The heat capacity of all components may be approximated as constants and the
heat of mixing can be neglected
◼ Calculate the component molar flow rates and T of the product stream from
specified values of these quantities for the feed streams
1 2
Solution
◼ 5 + 1 (Temp) unknowns nA,1, nB,1, nC,1, nA.2, nB,2, nC,2,
nD,1, nE,1 nD,2, nE,2
◼ 5 material balance equations
T1 T2
◼ 1 energy balance ΔH = 0 equation

ΔH
∆𝑄2 = ∆𝑄𝑡𝑜𝑡 MIXER

nA,3, nB,3, nC,3,

MS Excel solution nD,3, nE,3

Process Simulator solution T3

3
Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 33
 DoF of a Cyclic Process
Gas-phase dehydrogenation of isobutane to isobutene
◼ Reaction: A → B + C C4H10 → C4H8 + H2
◼ Pure isobutane (A) is mixed adiabatically with a recycle containing 90% mole
isobutane and the balance isobutene (B)
◼ Single pass isobutane conversion is 35%
◼ All hydrogen (C) and 10% of the isobutane (as well as some isobutene) is
sent to another part of the plant
◼ Qr and Qs are the net rate of heat transfer in the reactor and separator
Na2 (mol A/s)
Nb2 (mol B/s)
Na1 (mol A/s) Na3 (mol A/s)
Nc2 (mol C/s)
P-1 Nb1 (mol B/s) Nb3 (mol B/s)
100 mol A/s
Nc3 (mol C/s)
20 °C 90 °C
T1 °C
30 °C

E-2 Separator
E-3 Pump
E-1 Reactor

N4 (mol/s)
0.9 (mol A /mol)
0.10 (mol B/mol)

85°C

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 34

 DoF of a Cyclic Process
Unit operations
◼ Mixing point:
• Nv: 4 unknowns (Na1, Nb1, N4, T1); Nr: 3 eq. (2 Material Bal., 1 Energy Bal.) → Ni: 1 local DoF
◼ Reactor
• Nv: 7 unknowns (Na1, Nb1, Na2, Nb2, Nc2, T1, Qr); Nr: 4 eq. (2 Comp. Bal., 1 Energy Bal., 1
conversion spec.) → Ni: 3 local DoF
◼ Separator
• Nv: 8 unknowns (Na2, Nb2, Nc2, Na3, Nb3, Nc3, N4, Qs); Nr: 5 eq. (3 Material Bal., 1 Energy Bal.,
1 split spec.) → Ni: 3 local DoF

Overall process
◼ 7 local DoF (1+3+3); 7 ties (Na1, Nb1, Na2, Nb2, Nc2, N4, T1 counted twice) → 0 DoF

Na2 (mol A/s)

Nb2 (mol B/s)
Na1 (mol A/s) Na3 (mol A/s)
Nc2 (mol C/s)
P-1 Nb1 (mol B/s) Nb3 (mol B/s)
100 mol A/s
Nc3 (mol C/s)
20 °C 90 °C
T1 °C
30 °C

E-2 Separator
E-3 Pump
E-1 Reactor

N4 (mol/s)
0.9 (mol A /mol)
0.10 (mol B/mol)

85°C

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 35

 DoF of a Cyclic Process
MS EXCEL solution
◼ Initial estimate of the recycle set to 100 mol/s and assumed value of mixing point
temperature of 50°C.
◼ The value of N4a is varied until the calculated recycle flow rate (N4c) equals the assumed
value of N4a that drives the value of (N4a-N4c) to zero.
◼ Once the flow rates are correct, the mixing point temperature will be varied to determine the
values that drives ΔH =0 for the adiabatic mixer

Process simulator solution

Na2 (mol A/s)
Nb2 (mol B/s)
Na1 (mol A/s) Na3 (mol A/s)
Nc2 (mol C/s)
P-1 Nb1 (mol B/s) Nb3 (mol B/s)
100 mol A/s
Nc3 (mol C/s)
20 °C 90 °C
T1 °C
30 °C

E-2 Separator
E-3 Pump
E-1 Reactor

N4 (mol/s)
0.9 (mol A /mol)
0.10 (mol B/mol)

85°C

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 36

 Spreadsheets: very tempting but be careful!
Hidden equations?
Range checking?
Hidden/implicit defaults?
Thermo physical properties?
Do you REALLY know what it does?
Has it really been validated on YOUR kind of
problem?
Has it been properly documented?

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 37

 Spreadsheets vs Process Simulator

Easy to use Requires a training

Free of charge (more or less) License is usually needed
Shareable results Export of results
Self-implemented system Use of existing unit operation
Simple systems Complicated flowsheets
Basic Thermophysical prop Advanced Thermophys prop
Lack of Thermodyn models Plenty of Thermodyn models
Limited to user knowledge Experts’ know-how
Simple convergence Sensitivity, Optimization
Info not available Documentation
Not validated Numerous validation

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 38

 Fundamentals
Different possibilities for process simulation
◼ Steady state simulation
◼ Dynamic simulation
◼ Integrated steady state - dynamic simulation (new feature)
Different stages in process design
◼ Process synthesis: identification of the optimal choice of units and the
connection between them, selection of solvents,…
◼ Process design and simulation: establishment of the optimal operating
conditions and definition of each unit operation
◼ Process analysis: study the effectiveness of design in the light of
operational consideration (flexibility, controllability, safety, environmental
effects, …)
Process simulation impact on industry
◼ The way engineering knowledge is used in processes
◼ The design procedure of the process (plant)

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 39

 Process simulation and
the Engineering Work Process

Process R&D

Process
Plant Retrofits
Synthesis

PROCESS SIMULATION

Process
Process &
Improvement -
Equipment
Analysis
Design
Process Simulation – Maurizio Fermeglia Simulation Trieste, 28 September, 2021 - slide 40
 The “Life Cycle” of a process
Process
Definition

LCA Software
Process
Optimization
Control Control
System Design system and Sustainability
Process Evaluation
Integration
Dynamic Data
simulation for reconciliation
training and model
Start Up of the maintenance
Plant
process Operation

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 41

 Integration of
Process Synthesis & Process Simulation

Evaluate Generate
Ideas Ideas

Does it work?
Set objective
Process Process
targets
Quantify Simulation Synthesis
«real» impact
How to change
the system?

Propose process
configuration &
Operating design (Pinch
Plant technology, train
of columns, …)

Existing How far from

Performance optimum?

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 42

 A new paradigm
From a traditional … to the comprehensive use
use of Process of Process simulation in the
Simulation … entire ‘life’ of the plant.

Flowsheet Design Control strategies design

Physical properties and Process optimization (better processes)
phase equilibria
Time evolution of the process
Equipment critical ◼ start up and shut down
parameters definition
Risk Analysis
◼ distillation column
stages, Operator training
◼ column diameter Reduce the unsteady state operations
Reactors
◼
Process synthesis and design
Material and energy Maintenance optimization
balances

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 43

 Model perspectives
The details of the model depend on the scope of the model itself
Project Design Model
◼ Provides Mass and Energy balances for equipment design
◼ The main target is the achievement of a desired plant capacity
◼ Not suitable for on-line optimization or plant studies (fixed flowrate)
◼ Adopts rigorous unit operations
Plant Operation Model
◼ The main goal is the optimization of a single or a few unit operations
◼ Rigorous model for key unit operations only
◼ Easier to create and to tune up
On-line Optimization Model
◼ The scope is the optimization of plant operations on a wide perspective
◼ Can handle a plethora of operating conditions
◼ Rigorous approach for unit operations with high economic impact
◼ Rather complex to create and handle
◼ Have to run efficiently in order to provide reliable on-time information
regarding process set point

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 44

 Issues: system boundary definition

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 45

 Process simulation, multiscale modeling and
life cycle assessment

Goals definition
Process
& scope
design

Material and
energy
balances

interpretation
Results
Inventory
analysis

Product
design

Multiscale
modeling for
material
Environmental
properties
impact analysis

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 46

 Benefits of process simulation
Partial or total replacement of Pilot Plant operations
◼ Reduction of the number of runs
◼ Runs planning
Reduction of Time to market for the development of new
processes
◼ New processes
◼ Modification of existing processes (different solvent,...)
◼ Production of new materials
Fast screening of process alternatives to select the best
solution
◼ What-if analysis
◼ economic aspects
◼ environmental aspects – emission studies
◼ energy consumption aspects
◼ flexibility of the proposed process – MOC (Management of Change)

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 47

 Simulation Trends
Move to increase simulation usage in operating
environment
Increased trend to integrate and link applications
Desire for common interfaces to reduce learning curve
Linking of simulation technology to control systems and
plant data
Integration of steady state, dynamic and real time
optimization technologies
Support of enhanced engineering workflow and
productivity
Enables economic analysis and optimization
Enhances design and operational decisions
Use web infrastructure to improve/monitor process

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 48

 Some VERY IMPORTANT Principles:
the program is an AID in making
calculations and decisions: YOU
must ensure that it is “fit for
purpose”
YOU are responsible for any
results you generate and for any
use which you make of them
It is your PROFESSIONAL,
ETHICAL & LEGAL
RESPONSIBILITY to take care
and to exercise good judgement
In essence a program is no
different to a pencil & paper

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 49

 User’s Guidelines: Some Very Basic Advice!
Think very hard about your OBJECTIVES
◼ Your objective is NOT to develop a model, it is to solve an engineering
problem? Never lose sight of this!
Keep it SIMPLE
◼ Start EXTREMELY simple: this needs less data, is easier to get going,
provides a sound basis for anything more complex and may even satisfy
your objectives
Explore SENSITIVITIES
Add detail SELECTIVELY
◼ ONLY where you NEED it and only a bit at a time: adding detail means
adding problems! Detailed models need more data, which you often
don’t have and have to guess anyway. So use rigorous model only when
necessary or feasible

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 50

 User’s Guidelines: Solving the equations
Have you achieved calculation conversion?
◼ check what that actually means: converged doesn’t necessarily mean
right!
◼ Any sign of asymptotic behaviour?
Make sure you understand any error/warning messages
Any problems?
◼ check the input data again
◼ is the combination of specifications physically realistic?
◼ could you use a simpler model to “get things moving in the right
direction”?

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 51

 User’s Guidelines: Checking the results
Assess the results against your defined objectives:
◼ do they make engineering sense?
◼ are they within expected bounds?
◼ are they within valid ranges of (eg) thermo?
◼ can all “surprises” be explained in engineering terms?
Check sensitivity of your results to input data,
assumptions, etc
Add detail where NECESSARY

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 52

 Q: Why PS is important?
Because it represent with high accuracy the real world
Because it allows to focus on the interpretation of the
results rather than on the methods for obtaining the
results
Because it allows a global vision on the process
engineering by assembling theories and models
Because it is essential in the design of new and existing
processes
Because it is a simple tool for treating real cases

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 53

 User’s Guidelines: Input data: KIS
Get the units of dimension right!
Make sure the specifications are consistent and feasible!
Does the program correctly understand your problem
definition? (check any data-reprint/summary very
carefully)
Does it use any default values & are they suitable for
your problem?
ESPECIALLY check the thermophysical property data (and
then check it again!)
Old models & data for a new problem? Be careful!

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 54

 Q: Which are the limitations?
No equipment design nor momentum balances
Models of some important units missing
Multiple solutions for flowsheeting and poor recycle
convergence
PS is a tool: it cannot interpret results
Thermodynamic modeling is of paramount importance
(accuracy and reliability is still questionable…)
Kinetic models
Availability of parameters must be checked
Calibration of the results versus existing data is necessary
Time scale of some phenomena are still crucial (reaction, fluid
dynamic,..)
Changing results depending on simulators release data

Avoid the GIGO….. Approach = garbage in gospel out

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 55

 Q: Common Sources of Problems?
model/program does not apply to your problem
errors in input data, inappropriate defaults
over-complication: Keep It SIMPLE!
units of measurement
convergence problems: ignoring error & warning
messages
applying models or data outside their range of validity
failure to consider transients

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 56

 Q: Common Sources of Problems?
Thermophysical Properties
◼ Basic validity of model?
◼ Data from different sources (especially mixture data)?
 Is the data valid for YOUR mixture under YOUR conditions?
 Potential Azeotropes (real or imaginary!)?
◼ Extrapolation properties:
 Ranges of validity (composition too)?
 Anywhere near any of the critical points?
 Transients?
 Convergence paths?
◼ Trace components can be important
Sensitivity analysis
◼ “Pre-flight drill”!

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 57

 Industrial Processes are complex
To get benefits from process simulations one must
CRITICALLY SIMPLIFY THE PROCESS

The need of engineering knowledge and experience.

Process simulation is a simple and helpful tool…

…
... to be used by chemical engineers that fully
understand the process!!!

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 58

Process simulation is a simple and
helpful tool…

... to be used by chemical engineers

that fully understand the process

When using a mathematical

model, careful attention must be
given to the uncertainties in the
model – Richard Feynman

… Never let a kid play with a Kalashnikov (AK37)….

 Conclusions
Process simulation is a powerful methodology for
◼ Material and energy balances in steady state conditions
◼ Material and energy balances in dynamic condition
◼ Investigation of process dynamics and batch process
◼ Implementation of a control strategy
Process simulation is applicable in different field of the process
engineering
◼ Analysis of existing processes (optimization, de-bottlenecking,...)
◼ Synthesis of new processes (solvent selection, environmental impact,...)
◼ Operator training, process dynamics start up and shut down
Process simulation is applicable in the framework of
environmental impact study and sustainable development
◼ What if analysis
◼ Safety analysis
◼ Environmental evaluation
◼ New and cleaner processes investigation

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 61

DEMO time
Process simulators
ASPEN+
COCO- COFE
 Home Work
Install Aspen+ following the procedure reported in the
manual
Install COCO from the link to the SW distribution
◼ Available here: https://www.cocosimulator.org/

Process Simulation – Maurizio Fermeglia Trieste, 28 September, 2021 - slide 63