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Dr. Bharat ModheraMaulana Azad National Institute of Technology,
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Prof. Velluru SrideviDepartment of Chemical Engineering, A.U.
College of Engineering, Andhra University, India
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Chhattisgarh, India
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University, Uttar Pradesh, India
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India
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Technology, India
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Academy of Engineering, Maharashtra, India
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University of Chemical Technology,Beijing, China
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Dr. Sudalai Kumar SFrancis Xavier Engineering College,
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Dr. Kalpana UpadhyayaAssam, India
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1. Application of Ordinary Differential Equations (ODE's) in Reaction Engineering: Review C.B. Mohod 1
2. Concepts in Molecular Modelling Sona Chahal 10
3. Biological Warfare: Pros and ConsAmit Agnihotri 12
4. Approaches to Protein Structure PredictionChhavi Jain 14
5. Polymers: A Short ReviewShivani Sharma 17
Contents
IJCME (2016) 1–9 © JournalsPub 2016. All Rights Reserved Page 1
International Journal of Chemical & Molecular Engineering Vol. 2: Issue 1
www.journalspub.com
Application of Ordinary Differential Equations (ODE’s) in
Reaction Engineering: Review
C.B. Mohod* Government Polytechnic, Deurwada Road, Arvi, Wardha, Maharashtra, India
Abstract
In chemical engineering, dynamic process models, based on conservation laws have become
an indispensable tool for the development of new processes and the improvement of existing
ones. Multiple reactions with heat effects in CSTRs and PFRs are either operated
adiabatically or have co-current or countercurrent heat exchangers. Such high-complexity
problems can be easily solved using simulation software. The latter also allows getting
solutions of ODE systems easily. Reaction engineering is now applied over a vast range of
new and emerging fields such as biological systems (fermentation and enzymatic reactors),
electrochemical systems (fuel cells), combustion processes (furnaces), pharmacokinetics,
chemical and environmental engineering. As new technologies are emerging, the
fundamentals of reaction engineering will continue to be applied and make substantial
contributions. Present work reviews the application of ODEs in reaction engineering that can
be implemented by using numerical techniques and can be simulated using different
simulation software, which can be useful to student, academicians, research scholar and
industry in point of understanding.
Keywords: differential equations, errors, modeling, numerical method, reactors
INTRODUCTION
Interpretation of impedance data requires a
physical model which describes the
physics of the system under study and a
quantitative assessment of the error
structure of the measurement. A model of
a chemical plant can be decomposed into
models of process units like reactors,
storage tanks, separation units and the
elementary modeling entities on the level
of process units. Practical design of the
reactor depends on the required structure
and the dimensions which involve the
temperature, pressure distribution and the
rate of chemical reaction. The conversion
or reaction rate variable in batch reactors
[or well mixed (CSTR), closed system] are
available in form of ODEs, that can be
solved by using Euler’s methods or
Runga–Kutta method to optimize the size
of reactor. Optimization in the design and
operation of a reactor focused on
formulating a suitable objective function
plus a mathematical description of the
reactor. Differential equations can describe
nearly all systems undergoing change. The
techniques for solving differential
equations based on numerical
approximations were used before
programmable computers existed.
However, with the advent of
programmable computers, complex
systems of differential equations can be
solved with simple programs written to run
on a common PC. This has increased the
speed and decreased the cost required. The
conditions may also be linear or nonlinear
IJCME (2016) 10–11 © JournalsPub 2016. All Rights Reserved Page 10
International Journal of Chemical & Molecular Engineering Vol. 2: Issue 1
www.journalspub.com
Concepts in Molecular Modelling
Sona Chahal
Department of Electrical and Electronics, Lord Krishna College of Engineering, Ghaziabad, Uttar Pradesh, India
The term ‘Molecular’ refers to something
that is related to molecules and ‘model’ is
any simplified or idealized sketch or
depiction of a system or process.
Molecular modelling thus refers to the
branch of science that encompasses all the
theoretical methods and techniques that
can be used for modelling or mimicking
the behavior of molecules. It involves
computational chemistry to study the
biological and chemical interactions within
a system ranging from small chemical
systems to large biological molecules and
material assemblies. Computational
techniques have revolutionized molecular
modelling to such an extent that most of
the calculations could not be performed
without using a computer.
The initial models comprised of three-
dimensional representations of the
molecular structures to be constructed.
Such structural models continue to play an
important role both for teaching as well as
for research purposes. But with advent of
molecular modeling, it is possible to have
more abstract models like in quantum
mechanics, the concept of which was laid
years before the preliminary computers
were constructed.
Quantum mechanics and molecular
mechanics comprise the two basic subsets
of molecular modelling. The former
describes the energy of a molecule in
terms of interactions among nuclei and
electrons as given by the Schrödinger
equation. Quantum mechanics explicitly
signifies the electrons in a calculation.
Based on the electronic distribution, it is
possible to get an idea about the structural
properties and the chemical reactions in
which bonds are broken and formed.
Quantum mechanics, though somewhat a
difficult subject, helps to investigate
models ranging from very simple to highly
complex systems.
Molecular mechanics is used to perform
calculations on systems containing
significant number of atoms. It describes
the energy of a molecule in terms of a
simple function which accounts for
distortion from ‘ideal’ bond distances and
angles, as well as for non-bonded van der
Waals and Coulombic interactions.
However, properties that depend upon the
electronic distribution in a molecule
cannot be studied by molecular mechanics.
Molecular modelling involves techniques
that use energy models including energy
minimization, molecular dynamics, Monte
Carlo simulations and conformational
analysis. In molecular modeling, scientists
are interested in knowing minimum points
on the energy surface. The minimum
energy configuration of the atoms
corresponds to stable energy states
whereas movement away from the
minimum configuration indicates higher
energy. To identify such geometrical
configurations of the system with
minimum points on energy surface,
‘minimization algorithms’ are used.
Advanced modeling techniques include
calculation of free energies and simulation
of chemical reactions. The simplest
calculations can be performed by hand, but
inevitably computers are required to
IJCME (2016) 12–13 © JournalsPub 2016. All Rights Reserved Page 12
International Journal of Chemical & Molecular Engineering Vol. 2: Issue 1
www.journalspub.com
Biological Warfare: Pros and Cons
Amit Agnihotri Department of Chemical Engineering, ITM, Gwalior, India
Biological warfare refers to the use of
biological toxins, any infectious agent
including bacteria, fungi or virus which in
any way can cause injuries to animals,
plants and importantly humans as an act of
war. Such weapons or entities or living
organisms are said to have the potential to
be replicated or reproduced inside the host
victims. These weapons may be used in
different forms such as to obtain strategic
or planned advantage over threats,
deployments and adversaries.
The commonly used agents in biological
warfare are bacteria such as those involved
in diseases brucellosis, anthrax, typhus;
virus that causes encephalitis; and fungi
like wheat smut, cereal rust, rice blast.
Several toxins are also known to act as
biological warfare like the ricin and
botulinum extracted from living things or
organisms. The utilization biological
warfare is not easily permitted and is in fat
prohibited by the law. It is essentially
important to first understand the nature,
characteristics and effects of these agents
before being allowed to be used. This is
because their use might result in harmful
and disastrous consequences including
death of plants, animals and humans.
The pros and cons of the biological
warfare are listed below:
Pros:
High efficiency: This is considered to
be the biggest advantage of biological
warfare. By efficiency, it is meant that
even a very low quantity, as low as
even one gram, of the biological
warfare, is enough to have profound
effects on the victim. As an example, a
single gram of biological warfare agent
botulinum toxin can kill millions of
individuals.
Low cost: Biological warfares are quite
inexpensive and higher cost is required
to opt for nuclear and chemical
weapons.
Broad Range: These agents exhibit the
potential to affect a wide area and
several individuals in just one go.
Also, these entities can be spread from
one individual to another so easily and
quickly that these can affect and kill a
whole country and even the entire
continent.
Easy to store: The biological weapons
are easy to create, exploit and store.
However, it is always recommended to
wear protective gears while preparing
such agents or weapons to ensure
safety.
Easy to disperse: biological weapons
entail benefits for the government as
they can be easily dispersed. As an
example, if in case some terrorists have
settled down and the government gets
the information, then it could introduce
biological weapons over that area. This
would effectively abolish the threat
straightaway as the disease caused by
the biological agent will spread from
one to another person, eventually
removing the encampment from
existence and securing protection for
the rest of society.
Can be used by any nation: Biological
weapons are referred as the “Lazy
Man’s Atomic Bomb” on account of
their ease of production. Any country
IJCME (2016) 14–16 © JournalsPub 2016. All Rights Reserved Page 14
International Journal of Chemical & Molecular Engineering Vol. 2: Issue 1
www.journalspub.com
Approaches to Protein Structure Prediction
Chhavi Jain*
MM College, Modinagar, Uttar Pradesh, India
Abstract
Proteins are the building blocks of virtually every cell of living organisms. They participate
in various metabolic processes of the body and are required for the survival of living beings.
Proteins are composed of amino acids that are linked to each other by peptide bonds. Protein
molecules finally fold into specific three-dimensional structure that determines the biological
function of that particular protein. Knowing the structure of protein macromolecules requires
detailed investigation. Here, few approaches discussed here for determining protein structure
and some of the applications associated with the approach are also mentioned.
Keywords: ab initio, homology, protein, structure, threading
INTRODUCTION
Proteins are large macromolecules that are
required for various functions of the
biological living systems. Proteins are the
building blocks of living organisms that
direct many of the most basic functions in
the organisms. These include DNA
replication, catalyzing metabolic reactions,
responding to different stimuli like the
nerve conduction, acting as carriers for
transporting molecules from one location
to another such as transporting oxygen,
immune response, and several other
chemical processes that occur inside living
organisms for survival.
Proteins constitute nearly 80% of the dry
weight of a muscle, 70% of that of skin,
and 90% of that of the blood. The interior
substance of plant cells is also partly
composed of proteins. The importance of
proteins is related more to their function
than to their amount present in an
organism or a tissue. As for an example,
proteins may occur in very minute
amounts; but these substances catalyze all
metabolic reactions, enabling organisms to
build up the chemical substances-other
proteins, nucleic acids, carbohydrates, and
lipids that are essential for life.[1]
Proteins are large macromolecular
polypeptides that are composed of amino
acids joined by peptide bonds. Proteins
differ from one another primarily on the
basis of their sequence of amino acids,
which is further dictated by sequence of
their genes. The proteins finally fold into a
specific three-dimensional structure that
determines their activity. In other words,
the biological role or function of a protein
is largely dependent on its structure.
With the advent of DNA technology, it has
become feasible to determine the amino
acid sequence of large protein molecules
quite easily. However, to determine the
three-dimensional structure of proteins is a
time consuming task. The initial classic
experiments performed by C. B. Afinson
in 1960’s on ribonuclease enzyme led to
the conclusion that the information to
IJCME (2016) 17–19 © JournalsPub 2016. All Rights Reserved Page 17
International Journal of Chemical & Molecular Engineering Vol. 2: Issue 1
www.journalspub.com
Polymers: A Short Review
Shivani Sharma Department of Bio Pharma Sciences, C.G.C Gharuan, Mohali, Punjab, India
A BRIEF ON POLYMERS The term ‘Polymer’ consists of two words
viz., ‘Poly’ meaning many and ‘mer’
meaning molecules. A polymer is
therefore a macromolecule that is
composed of several small molecules
joined together in a process called
polymerization. The small molecules or
compounds whose molecules join together
to form the polymers are called
monomers. The polymer is a chain of
atoms, providing a backbone, to which
atoms or groups of atoms are joined.
Polymers are large molecules with
properties similar to those of simple
molecules, i.e., polymers also undergo the
addition and/or substitution reactions just
the way simple molecules do. The major
difference between the polymers and small
molecules lies in their physical properties.
Being macromolecules, polymers are
larger in sizes. This leads to many other
additional features that differs them from
monomers. These are listed below:
Stronger intermolecular forces
Higher melting points
Characteristic hardness and flexibility
Have regions of crystallinity
Some polymers are hard and
amorphous
Some of the typical examples of polymers
are proteins, starch and cellulose. From
over 70 years, synthetic polymers have
been developed and used most often as
fibers. Many of synthetic polymers are
molded into different shapes to form
plastics.
Polymers can be classified variously,
based on:
1. Method of synthesis: addition or
condensation.
2. Composition: whether they are
composed of similar monomers
(homopolymers) or multiple monomers
(heteropolymers).
3. Whether they are themoplastics,
thermosets, elastomers or fibres.
4. By their steric structure.
Addition and Condensation Polymers
A classic example of addition polymer is
the polymerization of chloroethene (vinyl
chloride) to form poly(chloroethene), PVC
as:
nCH2=CHCl [-CH2-CHCl-]n
Chloroethene Poly(chlorothene)
In condensation reaction, polymerization
of one or more monomers is accompanied
by the elimination of small molecules such
as water, carbon dioxide or ammonia.
Mechanical Engineering
Electronics and Telecommunication Chemical Engineering
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¬ International Journal of Thermal Energy andApplications
¬ International Journal of Production Engineering¬ International Journal of Industrial Engineering
and Design¬ International Journal of Manufacturing and
Materials Processing¬ International Journal of Mechanical Handling and
Automation
« International Journal of Radio Frequency Design« International Journal of VLSI Design and Technology« International Journal of Embedded Systems and Emerging
Technologies« International Journal of Digital Electronics« International Journal of Digital Communication and Analog
Signals
« International Journal of Housing and Human SettlementPlanning
« International Journal of Architecture and InfrastructurePlanning
« International Journal of Rural and Regional PlanningDevelopment
« International Journal of Town Planning and Management
Applied Mechanics
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Computer Science and Engineering « International Journal of Wireless Network Security« International Journal of Algorithms Design and Analysis« International Journal of Mobile Computing Devices« International Journal of Software Computing and Testing« International Journal of Data Structures and Algorithms
Nanotechnology« International Journal of Applied Nanotechnology« International Journal of Nanomaterials and Nanostructures« International Journals of Nanobiotechnology
« International Journal of Solid State Materials« International Journal of Optical Sciences
Physics
« International Journal of Renewable Energy and itsCommercialization
« International Journal of Environmental Chemistry« International Journal of Agrochemistry« International Journal of Prevention and Control of Industrial
Pollution
Civil Engineering« International Journal of Water Resources Engineering« International Journal of Concrete Technology« International Journal of Structural Engineering and Analysis« International Journal of Construction Engineering and
Planning
Electrical Engineering« International Journal of Analog Integrated Circuits« International Journal of Automatic Control System« International Journal of Electrical Machines & Drives« International Journal of Electrical Communication
Engineering« International Journal of Integrated Electronics Systems and
Circuits
Material Sciences and Engineering « International Journal of Energetic Materials« International Journal of Bionics and Bio-Materials« International Journal of Ceramics and Ceramic Technology« International Journal of Bio-Materials and Biomedical
Engineering
Chemistry « International Journal of Photochemistry« International Journal of Analytical and Applied Chemistry« International Journal of Green Chemistry« International Journal of Chemical and Molecular
Engineering
« International Journal of Electro Mechanics andMechanical Behaviour
« International Journal of Machine Design andManufacturing
« International Journal of Mechanical Dynamicsand Analysis
« International Journal of Fracture and damageMechanics
« International Journal of Structural Mechanicsand Finite Elements
5 more...4 more...
3 more...
Biotechnology « International Journal of Industrial Biotechnology and
Biomaterials« International Journal of Plant Biotechnology« International Journal of Molecular Biotechnology« International Journal of Biochemistry and Biomolecules« International Journal of Animal Biotechnology and
Applications3 more...
Nursing « International Journal of Immunological Nursing« International Journal of Cardiovascular Nursing« International Journal of Neurological Nursing« International Journal of Orthopedic Nursing« International Journal of Oncological Nursing
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International Journal of
Chemical & Molecular
Engineering
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Jan – JUN 2016 IJCME