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Module-1

Lecture No.: 05 Introduction to Chemical Engineering

Prof. Bikash Mohanty


Department of Chemical Engineering
Contents Module: 01
Lecture No.: 05

• Curriculum structure of Chemical Engineering with their deliverables


1 to infuse the required skills and attributes

• Chemical engg. core that defines the discipline and provides the basis
2 for quantification, integration, and relevance in problem solutions

• Integration of knowledge levels of molecular scale transformations


3
• Multi scale description and system analysis and synthesis
4
• Concept of scale-up of equipment
5
CIRRICULU
M
A general structure for a curriculum

Based on work, curricula can be divided into four major parts, not in the usual three

Complementary disciplines
(compulsory or electives)

Engineering Core

Basic Science
External training is a pre-requisite for the
engineering core topics, but will also have a content
of a general nature as well as topics needed for
further studies. It should naturally include
Mathematics, Informatics, Chemistry and Physics,
with ‘hands-on’ laboratory experience on all of them,
using without complex computer tools as aids to
mathematics.
Molecular transformations: the molecular Meso Scale
basis of chemical engineering. Students
recognize that properties can be changed by Macro Scale
changing structure via qualitative and
quantitative computation
Micro Scale
Multi-scale analysis: Application of
chemical engineering principles over
many scales of length and time Molecular Scale

Systems: tools for synthesis, analysis and


design of processes, units and collections Atomic Scale
thereof
Understanding and Power to
create new substances increase
 Decade VII-X (1965-2005) Minor Changes

Inflow Outflow
biology and integration
Increased emphasis on

Principal Development
CHEM ENGG PILLARS

Foundation of ChE

Thermodynamics

Reactive Process

Transport Phenomena

System Engg
PILLARS (Contd…)
SUBJECT DELIVERABLES
Foundations  combines mass and energy balances, thermodynamics, separations, and product
design.
of ChE
 introduces chemical engg. problem solving techniques from both a (traditional)
process centric & product-centric viewpoint.
 spans from theoretical to applied allowing a simple route to problem-based
learning of concepts

Thermodyn  Combines ideas from both pure and multi-component thermodynamics.


amics  Introduces molecular insight & tools (incl. software) for solving both simple and
complex problems in phase and chemical equilibria.
 The course has a strong focus on multi-scale analysis

Transport  Stresses analogies between momentum, mass, and heat transport.


 Content spans from the molecular origins of transport up through continuum
Phenomena descriptions, as well as macroscopic balances.

Reactive  Integrates reactor design, reaction kinetics, and advanced separation processes to
allow the comprehensive study of systems ranging from polymerization reactors to
Processes enzyme- Catalyzed metabolism to (bio-)artificial organs.

Systems  The Dynamics and Modeling class is the first of a two part Systems Engineering
pillar sequence. This course covers dynamical analysis of process systems, process
Engineering control fundamentals, feedback, basic process modeling, and optimization.
 The second course in this sequence is the Design course which formally combines
topics from all other pillars to allow both product and process design.
The development of mathematical models that afford a seamless transition from microscopic
to macroscopic levels (e.g., a commercial process) is a worthy goal, and much progress in this
direction has occurred in the past 10 years in areas such as computational fluid dynamics.
However, due to computational limitations and to some extent academic specializations,
process engineering(system Engineering) research has devolved into four more or less
distinct areas

1. Process design,
2. Structure property
relationships,
3. Process control,
4. Process operations
IDEAL SUBJECT MIXTURE

Elective 8%

Core 38%
Pure Science
30%

Humanities
Lab 12% 16%

SOURCE: UNIV OF UTAH


Multi Scale approach of Chemical Engineering
The triplet molecular processes-product-process engineering (3PE)

To respond to the changing needs of the chemical and related industries a modern chemical
engineering has to satisfy both the market requirements for specific nano and microscale
end-use properties of products, and the social and environmental constraints of industrial
meso and macroscale processes. Thus an integrated system approach of complex
multidisciplinary, non-linear, non-equilibrium processes and phenomena occurring on
different length and time scales of the supply chain is required. That is, a good understanding
of how phenomena at a smaller length-scale relates to properties and behaviour at a longer
length-scale is necessary (from the molecular-scale to the production-scales). This has been
defined as the triplet "molecular Processes-Product-Process Engineering(3PE)" integrated
multiscale approach of chemical engineering.
Movie to demonstrate physical scales in nature
The unifying theme of multi-scale modeling and simulation arises naturally in the course of theoretically
investigating diverse problems in the areas of catalysis, solid state physics, fluid mechanics, nanomaterials, and
synthetic and biological polymers. Modeling methods that are currently used span the entire spectrum from ab
initio quantum mechanical calculations, through atomistic and mesoscale techniques, such as molecular
dynamics and Monte Carlo methods, to macroscopic and mean-field descriptions.

MNDO: Modified Neglect of Differential Overlap


INDO: Intermediate Neglect of Differential Overlap

Semi-empirical methods for computing heat of formation of a molecule


Length, m-- The plant can be of a few meter to some
hundreds of meters and corresponding
process time may be from days to years.
The reactor residence time may range
from hours(slow reaction) to milli-scecond
(fast reaction). The fluid transport length
can be meters in liquid mal-distribution in

Time, s-
a trickle-bed reactor to micrometers in
turbulent flow. It may go to angstroms if
diffusion in Zeolites is considered. In
catalyst we may be interested in a single
molecule as a homogeneous catalyst or
millimeter size silica-alumina catalyst. At
the molecular/electronic scale , we have
the size of a single molecule and an
electron and various characteristic times
due to electronic motions.
Length and time scale covered in the multi-scale
analysis
Steps during development of process models
1020

TURBULENT ASTROPHYSICS
Moving in the
interior of stars

MECHANICAL ENGINEERING
RENOLDS NUMBER 1010 combustion ENVIRONMENTAL SCIENCE
Dispersion in atmosphere
OCEANOGRAPHY
Dispersion in ocean
CHEMICAL ENGINEERING
100
Chemical Reactors

PHYSIOLOGY
Mixing in blood vessels
BIOENGINEERING
Aeration in bioreactors
10-10 FOOD ENGINEERING
Blending of additives
POLYMER ENGINEERING
Polymer blending. GEOLOGY
Compounding Mixing in the
mantle of the earth
Laminar
10-20
10-6 100 106 1012
Length Scale, m
Mixing phenomena studied in diverse disciplines
Introduction to Scale up
Introduction
1. As population is increasing day by day, requirements are also
following the same path. Due to this there is need for the increase
of production. This is exactly where the study of scale up is
required.
2. Scale-up is generally defined as the process of increasing batch
size. Scale-up of a process can also be viewed as a procedure for
applying the same process to different output volumes. The term
“scale-up” means of increasing the dimensions while preserving
similar systems.

3. In moving from R&D to production scale, it is sometimes


essential to have an intermediate batch scale.

Increasing size
4. “scale-up is still not an exact science, but is rather that mix of
physics, mathematics, history and common sense that we call
engineering”. (by Matsen)

5. Now days, chemical engineers are faced with many research and
design scale up problems which are so complicated that they
cannot be solved by numerical mathematics. For example
processes involving fluids with temperature-dependent physical
properties or non-Newtonian flow behavior.
Fundamental mathematical models are becoming available due to an improved understanding of
microscopic and molecular behavior, which could ultimately lead to ab initio process design. This will
enable design of a process to yield a product (e.g., a polymer) with a given set of target properties,
predictable environmental impact, and minimum costs. Ideally one would want to be able to start with
a set of material properties and then reverse-engineer the process chemistry and process design that
gives those properties

Historically the chemical industry has used the following sequential steps to
achieve commercialization
steps (1) and (2) generally involve several types of
1. Research and development, experimentation, such as laboratory discovery, followed
by bench-scale experiments (often of a batch nature),
2. Scale-up, and then operation of a continuous flow or batch pilot
3. Design, and plant. It is at this level that models can be postulated
and unknown parameters can be estimated in order to
4. Optimization validate the models

A plant can be designed and then optimized using these


models. If the uncertainty in process design is high, pilot-
scale testing may involve several generations (sizes) of
equipment. With the advent of molecular-scale models
for predicting component behavior, some laboratory
testing can be obviated in lieu of simulation. This expands
upon the traditional relationship of scientific theory and
experiment to form a new development/design paradigm
of process engineering .
Basic Approaches for Scale up
1. Mathematical modeling Mathematical Modeling
• The mathematical modeling of a process is to express
mathematically the relationship between the basic process formulation
Real world Mathematical
variables and the boundary conditions and set up an
Problem Problem
algorithm.
• The second step consists of changing the various
parameters, using the algorithm, to check whether the
model corresponds to the process investigated and to select Real world Mathematical
solution solution
the optimal conditions.
interpretation
• In complex systems such as three-phase reactors, the
methods of mathematical modeling cannot provide the Physical Modeling
required information for process design and scale-up since
it is practically impossible to take into account all existing Geometric Similarity
phenomena. Kinematic Similarity
Dynamic Similarity
2. Physical Modeling Thermal Similarity
Chemical Similarity
• The basic approach for physical modeling is a principle of
similarity. Principle of similarity is achieved between two Experimental scale up
processes when they accomplish the same process
objectives by the same mechanisms and produce the same
Product to the required specifications.
Scale up contd…
• Physical modeling is an alternative to the mathematical
Modeling. When a system is too complex to study
physical modeling is used.
 Geometric Similarity
 Kinematic Similarity
 Dynamic Similarity
 Thermal Similarity
 Chemical Similarity
 Complete Similarity

3. Experimental Scale Up
• A carefully planned test campaign is needed to collect
data that adequately cover a wide range of the most
important operating variables, conducting the minimum
possible experiments.
• These laboratory-scale experiments should be held in a
wide range of conditions that cover those expected in the
commercial units, for five key operating variables space
velocity, temperature, pressure, composition, and particle
size. Initially, only one variable should be changed at a
time, keeping all the others constant.
Chemical Engineering Science and Design (48 hours)
ECH 3023 (3) Mass and Energy Balances I Florida State University
ECH 3024 (3) Mass and Energy Balances II
ECH 3101 (3) Chemical Engineering Thermodynamics
ECH 3266 (3) Transport Phenomena I
ECH 3274L (3) Transport Phenomena Lab
ECH 3418 (3) Separations Processes
ECH 3854 (4) Chemical Engineering Computations
ECH 4267 (3) Transport Phenomena II
ECH 4323 (3) Process Control
ECH 4323L (1) Process Control Lab
ECH 4404L (3) Unit Operations Lab
ECH 4504 (3) Kinetics and Reactor Design
ECH 4604 (4) Chemical Engineering Process Design I
ECH 4615 (3) Chemical Engineering Process Design II
ECH XXXX or BME XXXX (6) Chemical Engineering Electives (3 for Biomedical Engineering)
SOURCE: UNIV OF UTAH
CORE CIRRICULUM STRUCTURE
IDEAL CIRRICULUM STRUCTURE
Do’s of Scale Up
1. Operating philosophy :-Develop an overall pilot-plant operating philosophy and
guidelines for the minimum documentation required before a new process can be
run in plant equipment - for example, a detailed laboratory process description,
process safety information package.

2. Equipment logbooks :- Set up operating and maintenance log books for each major
piece of equipment in the plant (e.g., reactors, filters, dryers, pumps, hoses, etc.).
And write the data of all batches, cleaning operations, test results, and any
maintenance performed, beginning with the date of installation and qualification.

3. Sample database :- Set up a sample log book or database. Using any reasonable
numbering system, list in it every single sample collected in the plant for testing or
retention. Include batch number, step number, time collected, purpose, test results,
etc. This will become valuable information for future reference, and will help
ensure that important data are not lost. There may never be another opportunity to
generate many of the samples collected during scale-up batches.

4. Retain samples :-Keep samples of all isolated products or intermediates produced


in the lab or pilot plant. Store them in a cool, dark, dry place, or as appropriate for
the particular material.
Don’ts of Scale Up
1. Keep it simple:- Avoid reactions that require highly specialized equipment, or
that are known to be hazardous and require special safety facilities, such as
nitration reactions. At a minimum, obtain full calorimetric data and compare
them to the maximum heat removal rate of the reactor. If necessary, consider
outsourcing such reactions to companies that specialize in them.

2. Heating :-Never heat a reactor without agitation. It can create hot spots that can
erupt into violent boiling when the mixer is turned on or initiate unexpected
decomposition. Never stop the agitator until a reaction mixture has cooled to a
safe temperature.

3. Decomposition:-Do not operate a reactor at a temperature within 50°C of the


known onset temperature of an exothermic decomposition reaction that might run
out of control.

4. Solids addition : -Avoid having to add solid reagents to a reacting mixture.


Manual addition can be extremely dangerous, and while screws, conveyors and
other apparatus for contained large-scale solids addition are available, they are
often unreliable and expensive. Similarly, do not add solids to a hot or refluxing
mixture.
5. Evaporation :- Do not develop a process that relies on the common laboratory
technique of evaporating to dryness or to very low volumes. Most large-scale
reactors have a minimum stir volume of about 20% of their capacity.

6. Exotherms :-Try to avoid "all in and heat" operation (adding all reagents to the
vessel and then heating up). Because of diminished heat-removal capacity at
large scale, exothermic reactions can cause a thermal runaway. Exothermic
decomposition reactions may follow, putting the reaction beyond any chance
of operator control. Rapid gas evolution can compound the problem. It is better
to design reactions so they can be controlled by slow addition of a limiting
reagent at a rate that matches the equipment's cooling capacity. As a corollary
to this rule, never add a catalyst to a reaction mixture last.

7. Timing :-Avoid reactions that must be worked up or isolated immediately. At


commercial scale, many operations can take orders of magnitude longer than
in the lab. Solid product isolation alone can take 24 hours or longer. For this
reason, try to ensure that the product slurry or the stream of interest is stable
for a sufficient length of time.
8. Solvents :-Avoid using solvents that are considered environmental hazards or
that may not be permitted in human pharmaceuticals. Beyond permitting
difficulties, waste treatment or removal costs at manufacturing scale can often
make a process uneconomical.

9. Filtration :-Avoid hot filtrations or polish filtrations of highly saturated


solutions. Solids can crash out quickly in pipes or lines and clog the filter or
other equipment. To prevent this in the plant, lines often have to be steam-
traced or preheated.
Safety In Scale Up
1. Before going for scale up, there is a need to provide some basic guidance on
safety issues raised by the scale up of equipments from laboratory scale to full
sized commercial plant.
2. Failure to scale up properly and to take appropriate precautions may lead to the
loss of process control which in turn may result in a runaway exothermic
reaction and /or the generation or release of toxic materials.
3. The are certain things concern safety which needs to consider
 The physical and chemical properties of the reactants, intermediates, products
and wastes.
 The possibility of hazardous reactions if there are deviations from set
parameters.
 the potential for the substances in use to corrode plant.
 The fire and explosion hazards.
 The health hazards and Personal Protective Equipment (PPE) assessments.
 The thermo-chemistry of both of the desired and potential undesired reactions,
in particular the rate of heat output.
6. So there is need to find another way of approaching to
tackle these kinds of problems. Scale up of any system
contains lot of variables that includes dependant or
independent variables.

7. Dimensional analysis is a method for producing


dimensionless numbers that completely characterize the
process. The analysis can be applied even when the
equations governing the process are not known. According
to the theory of models, two processes may be considered
completely similar if they take place in similar geometrical
space and if all the dimensionless numbers necessary to
describe the process have the same numerical value.
A multiscale perspective of various types of
molecular work bench( MW) simulations
The convergence of scientific disciplines to nanoscience

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