international journal of chemical and molecular engineering vol 2 issue 1

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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

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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

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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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EDITORIAL BOARD MEMBERS

Dr. Bharat ModheraMaulana Azad National Institute of Technology,

Bhopal, India

Dr. R. P. BadoniCollege of Engineering Studies, University of

Petroleum & Energy Studies, India

Prof. Velluru SrideviDepartment of Chemical Engineering, A.U.

College of Engineering, Andhra University, India

Anandkumar JNational Institute of Technology,

Chhattisgarh, India

Prof. Mohammad Israil AnsariAmity Institute of Biotechnology, Amity

University, Uttar Pradesh, India

Prof. Ajay KumarGalgotias University, Uttar Pradesh,

India

Dr. Lubna NajamOman

Dr. Perumal RamachandranKongunadu College of Engineering and

Technology, India

Dr. Suyogkumar V. TaralkarDepartment of Chemical Engineering, MIT

Academy of Engineering, Maharashtra, India

Prof. (Dr.) Guangren YuChemical Engineering College, Beijing

University of Chemical Technology,Beijing, China

Dr. Purav M. BadaniDepartment of Chemistry, University of

Mumbai, Mumbai, India

Dr. Krushna Prasad ShadangiDepartment of Chemical Engineering,

Veer Surendra Sai University of Technology,Odisha, India

Dr. Sudalai Kumar SFrancis Xavier Engineering College,

Tamil Nadu, India

Dr. Kalpana UpadhyayaAssam, India

From the Editor's Desk

Dear Readers,

We would like to present, with great pleasure, the inaugural volume of a new scholarly

journal, International Journal of Chemical & Molecular Engineering. This journal is part

of the Applied Sciences, and is devoted to the scope of present chemical and molecular

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International Journal of Chemical & Molecular Engineering focuses on original high-quality research in

the realm of Molecular modelling, Molecular design software, Molecular mechanics, Chemical process

modelling, Chemical reactors, Molecular graphics and many more.

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engineering readers and will stimulate further research into the vibrant area of applied chemistry.

Puneet Mehrotra

Managing Director

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


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



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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



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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



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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

Architecture

Office No-4, 1 Floor, CSC, Pocket-E,Mayur Vihar, Phase-2, New Delhi-110091, India

E-mail: [email protected]

¬ 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

5 more...

1 more...

2 more...2 more...

5 more...

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

5 more... 4 more...

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international journal of chemical and molecular engineering vol 2 issue 1

Education