Chemical Engineering Modeling

Introduction to Chemical Engineering Modeling

Riezqa Andika
 Why Modeling?

Models will never be anything other than simplified

representations of real processes, but as long as the essential
mechanisms are included the model predictions can be accurate.
Why Modeling?
▪ design and scale-up;
▪ process control;
▪ optimization;
▪ mechanistic understanding;
▪ evaluation/planning of experiments;
▪ trouble shooting and diagnostics;
▪ determining quantities that cannot be measured directly;
▪ simulation instead of costly experiments in the development
lab;
▪ feasibility studies to determine potential before building
prototype equipment or devices.
Model Development

Cooling of fluids in plug-flow system

Model Development

Problem definition
▪ Defining the problems involves stating
clear goals for the modeling, including
the various elements that pertain to the
problem and its solution
▪ Questions:
• What is the objective (i.e. what
questions should the model be able to
answer)?
• What resolution is needed?
• What degree of accuracy is required?
Model Development

Conceptual model
▪ Stating hypothesis and assumptions that
are applied for the mathematical model

▪ Collecting data and experience about the

subject to be modelled

▪ Identifying the underlying mechanisms

and governing physical/chemical
principles of the problem

▪ Idealization, tradeoff between model

generality and precision
Model Development

Mathematical model
▪ What are the variables (dependent,
independent, parameters)?

▪ What are the constraints (value

limitation)?

▪ What boundary conditions?

▪ What initial conditions?

▪ What types of equations (algebraic or

differential)
Model Development

Solution
▪ Analytical

• Exact solution when feasible

• Limited applications

▪ Numerical (most often)

• Approximate solution

• Wide applications

• Require computational tools

Model Development

Estimation of parameters
▪ Appropriate values must be used in
the model

▪ Examples of parameters in chemical

engineering systems:
• Heat conductivity
• Mass diffusivity
• Reaction order and rate constant

▪ Achieved by curve fittings and/or

interpolation
Model Development

Evaluation and Validation

▪ Ideally done with independent
experiments (not using the same setup
used for parameter estimation)

▪ Iterate to remove model deficiencies

▪ Sensitivity analysis
Model Development

Application
The validated model is then ready to be used
for one or several purposes as described
earlier, e.g. to enhance our understanding,
make predictions, and give information about
how to control the process.
 How Good is the Model?

▪ Accuracy: is the output of the model correct?

▪ Descriptive realism: are the assumptions valid?
▪ Precision: are predictions in the form of definite
numbers?
▪ Robustness: is the model relatively immune to errors in
the input data?
▪ Generality: is the model applicable to a wide variety of
conditions?
▪ Fruitfulness: are the conclusions derived from the model
useful for development of further (better) models?
 Classification of Models

▪ Grouping into opposite pairs

▪ Ease of solution using analytical methods
▪ Mathematical complexity
▪ Degree of resolution (scale)
 Grouping into Opposite Pairs

▪ Linear versus nonlinear;

▪ Batch versus continuous;
▪ Steady state versus non-steady state;
▪ Lumped parameter versus distributed parameter;
▪ Continuous versus discrete variables;
▪ Deterministic versus stochastic;
▪ Interpolation versus extrapolation;
▪ Mechanistic versus empirical;
▪ Coupled versus not coupled.
 Linear vs Nonlinear

Linear
▪ linear models are linear in the parameters which have
to be estimated, but not necessarily in the independent
variables (typically in statistics, regression).
▪ The computation simpler for linear problems than for
nonlinear ones.

Nonlinear
 Batch vs Continuous

Batch
▪ Feedstocks for each processing step (i.e., reaction, distillation)
are charged into the equipment at the start of processing;
products are removed at the end of processing
▪ Transfer of material from one item of equipment to the next
occurs discontinuously – often via intermediate storage tanks
▪ Batch processes are intrinsically dynamic – conditions within
the equipment vary over the duration of the batch

Continuous
▪ Involve continuous flows of material from one processing unit
to the next
▪ Usually designed to operate at steady-state; due to external
disturbances, even continuous processes operate dynamically
 Batch vs Continuous

Batch (Blending)

Continuous (Blending)
Steady State vs Non-steady State
 Lumped-parameter vs Distributed-parameter

Continuous Stirred Plug Flow Reactor

Tank Reactor (CSTR) (PFR)

FA 0 − FA 𝐹𝐴
𝑑𝐹𝐴
V= 𝑉=න
−rA 𝐹𝐴0 𝑟𝐴
Lumped-parameter vs Distributed-parameter
 Lumped-parameter vs Distributed-parameter

Lumped
(Almost) perfect mixing – at any particular time instant, the
values of operating conditions are (approximately) the same
at all points within the unit

Distributed
Imperfect mixing will result in different operating conditions
at different points even at the same time → existence of
distributions of conditions over spatial domains
 Lumped-parameter vs Distributed-parameter

Lumped
▪ Characterized by a single independent variable (time)
▪ Their modelling can be effected in terms of ordinary
differential equations (ODEs)

Distributed
▪ Introduce additional independent variables (e.g., one or
more spatial co-ordinates, particle size, molecular weight,
etc.)
▪ Involves partial differential equations (PDEs) in time
Continuous vs Discrete
 Deterministic vs Stochastic

Deterministic model

Stochastic model
Interpolation vs Extrapolation
 Mechanistic vs Empirical

Mechanistic
▪ Developed from physical laws
▪ Lower dependence on range of data
▪ Complex to solve

Empirical
▪ Developed by correlating dimensionless numbers
▪ Dependence on range of (experiment) data
▪ Extrapolation is uncertain and interpolation can be very
good
▪ Simple to solve
Mechanistic vs Empirical
Ease of Solution Using Analytical Methods
Mathematical Complexity
Degree of Resolution (Scale)
Model Formulation Based On Physicochemical Phenomena

▪ Balances and conservation principles

▪ Transport phenomena models
▪ Boundary conditions
▪ Population balance models
 Balance and Conservation Principles

▪ Mass Balance
▪ Energy Balance
▪ Transport Phenomena

General Balance:

Energy Balance:
 Balance and Conservation Principles

▪ Mass Balance
▪ Energy Balance
▪ Transport Phenomena

General Balance:

Energy Balance:
 Transport Phenomena Models

transport rate = transport cofficient × driving force

driving force
transport rate =
transport resistance

transport rate
flux = normalised transport rate =
transport area

flux = transport cofficient × gradient

Momentum Transport
Momentum Transport
Energy Transport
Mass Transport
 Continuity of Equation

Equation of continuity of a pure fluid flowing:

𝜕𝜌 𝜕 𝜕 𝜕
=− 𝜌𝑣𝑥 + 𝜌𝑣𝑦 + 𝜌𝑣𝑧
𝜕𝑡 𝜕𝑥 𝜕𝑦 𝜕𝑧

Equation of heat conduction in a solid:

𝜕𝑇 𝜕2𝑇 𝜕2𝑇 𝜕2𝑇
𝜌𝐶𝑝 =𝑘 2
+ 2+ 2
𝜕𝑡 𝜕𝑥 𝜕𝑦 𝜕𝑧
 Continuity of Equation

Equation of continuity for component A in a

binary mixture system (A and B) of constant fluid
density 𝜌 and constant diffusion coefficient 𝐷𝐴𝐵:

𝜕𝑐𝐴 𝜕𝑐𝐴 𝜕𝑐𝐴 𝜕𝑐𝐴 𝜕 2 𝑐𝐴 𝜕 2 𝑐𝐴 𝜕 2 𝑐𝐴

+ 𝑣𝑥 + 𝑣𝑦 + 𝑣𝑧 = 𝐷𝐴𝐵 + + + 𝑅𝐴
𝜕𝑡 𝜕𝑥 𝜕𝑦 𝜕𝑧 𝜕𝑥 2 𝜕𝑦 2 𝜕𝑧 2
 Reading Assignment

▪ Boundary conditions
▪ Population balance models
▪ Residence time distribution (RTD) theory

Chapter 1-3, Mathematical Modeling in Chemical

Engineering