Process Design &

Optimization(MCHE-512)
by
Dr. Maham Hussain
Process Design & Optimization(MCHE-512)
Credit hours 2
Course Outline:
• A co-coordinating course consisting of Chemical Engineering problems of
considerable complexity which require for their solutions to the application
of thermodynamics. Transport processes. Reaction engineering.
• The selection of materials of construction.
• The organization for optimization.
• Optimization techniques. Function of a single variable. Analytical &
numerical methods. Multivariable functions,
• Analytical and numerical methods. Function of continuous variable,
Optimization in practice.
What Is Design Optimization?
 What Is Design Optimization?

Selecting the “best” design within the available means

1. What is our criterion for “best” design? Objective function

2. What are the available means? Constraints(design

requirements)

3. How do we describe different designs? Design Variables

 Design Variables
Parameters that are chosen to describe the design of a
system
• Design variables are “controlled” by the designers

For computational design optimization,

• Objective function and constraints must be
expressed as a function of design variables (or
design vector X)

Objective function: f (x) Constraints: g(x), h(x)

Optimization Statement
Minimize f(x)
Subject to g(x)≤ 0
h(x)=0

f(x) : Objective function to be minimized

g(x) : Inequality constraints
h(x) : Equality constraints
x : Design variables

An inequality constraint g(x, y) ≤ b is called binding (or active) at a

point. (x, y) if g(x, y) = b and not binding (or inactive) if g(x, y) < b.
Optimization Procedure
 Structural Optimization
Selecting the best “structural” design

- Size Optimization
- Shape Optimization
- Topology Optimization
 Quality
by
Design

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 Process Development & Product Lifecycle

Product Design & Development

Process Design & Development

Manufacturing Development

Continuous Improvement

Candidate Product
Selection Approval
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 Process Development & Product
Lifecycle
Statistical Tool
Product Design & Development:
Initial Scoping Design of
Product Characterization Experiments
Product Optimization (DOE)

Process Design & Development:

Initial Scoping
Model Building
Process Characterization
And Evaluation
Process Optimization
Process Robustness

Manufacturing Development
and Continuous Improvement: Statistical
Develop Control Systems Process Control
Scale-up Prediction
Tracking and trending
 Process Terminology

Critical Quality Attributes

Input Materials Output Materials

Process Step (Product or Intermediate)
Design
Space

Input Measured
Process Parameters
Parameters or Attributes
Process
Control Model
Measurements
and Controls
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 Design Space Determination
 First-principles approach
• combination of experimental data and mechanistic
knowledge of chemistry, physics, and engineering to
model and predict performance
 Statistically designed experiments (DOEs)
• efficient method for determining impact of multiple
parameters and their interactions
 Scale-up correlation
• a semi-empirical approach to translate operating
conditions between different scales or pieces of
equipment

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 Design of Experiments (DOE)

 Structured, organized method for determining

the relationship between factors affecting a
process and the response of that process
 Application of DOEs:
• Scope out initial formulation or process design
• Optimize product or process
• Determine design space, including multivariate
relationships

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 DOE Methodology
(1) Choose experimental design (2) Conduct randomized
(e.g., full factorial, d-optimal) experiments
Experiment Factor A Factor B Factor C

1 + - -
A
2 - + -
3 + + +
B
C 4 + - +

(3) Analyze data (4) Create multidimensional

surface model
(for optimization or control)

www.minitab.com
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 Model Building & Evaluation - Examples

 Models for process development

• Kinetic models – rates of reaction or degradation
• Transport models – movement and mixing of mass or heat
 Models for manufacturing development
• Computational fluid dynamics
• Scale-up correlations
 Models for process monitoring or control
• Chemometric models
• Control models
 All models require verification through statistical
analysis

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 Chemometric models

• Chemometrics is not a single tool but a range of methods including basic

statistics, signal processing, factorial design, calibration, curve fitting, factor

analysis, detection, pattern recognition, and neural network.

• Chemometrics, first introduced by the Swedish scientist Svante Wold in 1971, is

simply the application of mathematical and statistical techniques to retrieve

more information from the chromatographic data.

• This term has been officially defined as the science of relating measurements

made on a chemical system or process to the state of the system via application

of mathematical or statistical methods

Chemometric models

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Chemometrics is the tool for extracting information from multivariate chemical data using tools of
statistics and mathematics. With the advance of computational techniques,
chemometrics has become a leading tool for faster analysis of results/data and shorter product
development time. It is generally applied for one or more of three primary purposes to
1. Explore patterns of association in data.
2. Track properties of materials on a continuous basis.
3. Prepare and use multivariate classification models.
This tool has the capacity for analyzing and modeling a wide variety of data types for an even more
diverse set of applications. Chemometrics are basically classified into two main categories
1. Pattern recognition methods (unsupervised and supervised) when a qualitative evaluation is
considered.
2. Multivariate calibration for quantitative purposes.
• The design of the experiment, data preprocessing, classification, and calibration are the main
practical steps involved in any chemometrics analysis.
• Experimental design primarily screens factors that are important for the success of a process.
Selection and implementation of the optimized conditions under which the process will be carried
out come next.
 WHAT IS CHEMOMETRICS?
• “Chemometrics is the (multivariate) chemistry discipline
that uses mathematical and statistical methods, to design
or select optimal measurement procedures and
experiments; and to provide maximum chemical
information by analyzing chemical data,”- Bruce Kowalski
 Chemometric models

Chemometrics is the science of extracting information from chemical

systems by data-driven means. Chemometrics is inherently
interdisciplinary, using methods frequently employed in core data-
analytic disciplines such as multivariate statistics, applied mathematics,
and computer science, in order to address problems in chemistry,
biochemistry, medicine, biology and chemical engineering. In this way,
it mirrors other interdisciplinary fields, such as psychometrics and
econometrics.
APPLICATIONS OF CHEMOMETRICS
• Exploratory Analysis- detect outliers and pattern trends.
• Regression Analysis - predict related properties
• Classification of Data- grouping of undefined samples
 Statistical Process Control

 Statistical process control (SPC) is the application of

statistical methods to identify and control the special
cause of variation in a process.
• Common cause variation – random fluctuation of response
caused by unknown factors
• Special cause variation – non-random variation caused by a
specific factor

Upper Specification Limit

Upper Control Limit
3s
Target
Lower Control Limit
Lower Specification Limit
Special cause variation?
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 What is Process Capability?

 Process capability compares the output of an in-

control process to the specification limits by
using capability indices.
 The comparison is made by forming the ratio of
the spread between the process specifications
(the specification "width") to the spread of the
process values, as measured by 6 process
standard deviation units (the process "width").

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 Process Capability Indices

 We are often required to compare the output of

a stable process with the process specifications
and make a statement about how well the
process meets specification.
 To do this we compare the natural variability of
a stable process with the process specification
limits.
 A process where almost all the measurements
fall inside the specification limits is
a capable process. This can be represented
pictorially by the plot below:
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 Process Capability Indices
There are several statistics that can be used to
measure the capability of a process: Cp, Cpk,
and Cpm.
Most capability indices estimates are valid only
if the sample size used is "large enough". Large
enough is generally thought to be about 50
independent data values.

The Cp, Cpk, and Cpm statistics assume that

the population of data values is normally
distributed. Assuming a two-sided
specification, if μ and σ are the mean and
standard deviation, respectively, of the normal
data and USL, LSL, and T are the upper and
lower specification limits and the target value,
respectively, then the population capability
indices are defined as follows.

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 Process Capability Index (Cpk)
 Process capability index (Cpk) is a statistical tool, to
measure the ability of a process to produce output
within customer’s specification limits.
 In simple words, it measures producer’s capability to
produce a product within customer’s tolerance range.
 Cpk is used to estimate how close you are to a given
target and how consistent you are to around your
average performance.
 Cpk gives you the best-case scenario for the existing
process. It can also estimate future process
performance, assuming performance is consistent
over time.

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Process Capability Index (Cpk)

Cpk = 1.33 min (X  SL) Cpk = 0.33

Cpk 
3σ
Cpk |X - SL| Expected Avg. OOS%*
2 6s 0 Industry Practice is to
1.7 5s 0 consider processes with
Cpk below 1.33 as “not
1.33 4s 0.003% capable” of meeting
1 3s 0.135% specifications.
0.7 2s 2.28%
0.33 1s 15.9%

*Percent out of specification beyond the high risk specification limit.

 Quality by Design & Statistics

 Statistical analysis has multiple roles in the

Quality by Design approach
• Statistically designed experiments (DOEs)
• Model building & evaluation
• Statistical process control
• Sampling plans

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 Books

 Manufacturing Process Design and Optimization

(Manufacturing Engineering and Materials
Processing) 1st Edition
by Rhyder (Author)

 Precision Product-Process Design and

Optimization
By Pande, Sanjay S., Dixit, Uday Shanker (Eds.)


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