International Journal of Chemical and Molecular Engineering vol 2 issue 1 by JournalsPub

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International Journal of Chemical & Molecular Engineering

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International Journal of Chemical & Molecular Engineering International Journal of Chemical & Molecular Engineering is a peer-reviewed journal that is dedicated to publish only good quality research works; it accepts both original research article and review papers. Both experimental and theoretical papers falling under the scope of the journal are welcome.

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Chemical process modelling

! Chemical reactor ! Chemical weapons ! Cheminformatics ! Molecular modelling ! Molecular design software ! Molecular simulation ! Molecular mechanics ! Molecular dynamics ! Molecular graphics

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PUBLICATION MANAGEMENT TEAM

Chairman Mr. Puneet Mehrotra Managing Director, JournalsPub, New Delhi

INTERNAL MEMBERS

Associate Manager Hidam Renubala

Commissioning Editors Ankita Singh

Priyanka Garg

Akanksha Marwah

Chhavi Goel

Deepika Bhadauria

Shrawani Verma

EDITORIAL BOARD MEMBERS Dr. Bharat Modhera Maulana Azad National Institute of Technology, Bhopal, India

Dr. R. P. Badoni College of Engineering Studies, University of Petroleum & Energy Studies, India

Prof. Velluru Sridevi Department of Chemical Engineering, A.U. College of Engineering, Andhra University, India

Anandkumar J National Institute of Technology, Chhattisgarh, India

Prof. Mohammad Israil Ansari Amity Institute of Biotechnology, Amity University, Uttar Pradesh, India

Prof. Ajay Kumar Galgotias University, Uttar Pradesh, India

Dr. Lubna Najam Oman

Dr. Perumal Ramachandran Kongunadu College of Engineering and Technology, India

Dr. Suyogkumar V. Taralkar Department of Chemical Engineering, MIT Academy of Engineering, Maharashtra, India

Prof. (Dr.) Guangren Yu Chemical Engineering College, Beijing University of Chemical Technology, Beijing, China

Dr. Purav M. Badani Department of Chemistry, University of Mumbai, Mumbai, India

Dr. Krushna Prasad Shadangi Department of Chemical Engineering, Veer Surendra Sai University of Technology, Odisha, India

Dr. Sudalai Kumar S Francis Xavier Engineering College, Tamil Nadu, India

Dr. Kalpana Upadhyaya Assam, 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 issues, from theoretical aspects to application-dependent studies and the validation of emerging technologies. This new journal was planned and established to represent the growing needs of Chemical & Molecular Engineering as an emerging and increasingly vital field, now widely recognized as an integral part of scientific and technical investigations. Its mission is to become a voice of the Molecular Science community, addressing researchers and practitioners in this area. The core vision of International Journal of Chemical & Molecular Engineering in Journals Pub is to propagate novel awareness and know-how for the profit of mankind ranging from the academic and professional research societies to industry practitioners in a range of topics in molecular engineering in general. Journals Pub acts as a pathfinder for the scientific community to publish their papers at excellently, well-time & successfully. 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. The Journal is intended as a forum for practitioners and researchers to share the techniques of chemical & molecular engineering and solutions in the area. Many scientists and researchers have contributed to the creation and success of the chemical & molecular community. We are very thankful to everybody within that community who supported the idea of creating an innovative platform. We are certain that this issue will be followed by many others, reporting new developments in the field of chemical & molecular engineering. This issue would not have been possible without the great support of the Editorial Board members, and we would like to express our sincere thanks to all of them. We would also like to express our gratitude to the editorial staff of JournalsPub, who supported us at every stage of the project. It is our hope that this fine collection of articles will be a valuable resource for chemical & molecular engineering readers and will stimulate further research into the vibrant area of applied chemistry. Puneet Mehrotra Managing Director

Contents 1. Application of Ordinary Differential Equations (ODE's) in Reaction Engineering: Review C.B. Mohod

2. Concepts in Molecular Modelling Sona Chahal

3. Biological Warfare: Pros and Cons Amit Agnihotri

4. Approaches to Protein Structure Prediction Chhavi Jain

5. Polymers: A Short Review Shivani Sharma

International Journal of Chemical & Molecular Engineering Vol. 2: Issue 1

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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

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International Journal of Chemical & Molecular Engineering Vol. 2: Issue 1

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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 threedimensional 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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International Journal of Chemical & Molecular Engineering Vol. 2: Issue 1

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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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International Journal of Chemical & Molecular Engineering Vol. 2: Issue 1

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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 1960â&#x20AC;&#x2122;s on ribonuclease enzyme led to the conclusion that the information to

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International Journal of Chemical & Molecular Engineering Vol. 2: Issue 1

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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 Chloroethene

[-CH2-CHCl-]n 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.

Page 17

« « « «

¬ ¬ International Journal of Industrial Engineering

Manufacturing International Journal of Mechanical Dynamics and Analysis International Journal of Fracture and damage Mechanics International Journal of Structural Mechanics and Finite Elements

and Design ¬ International Journal of Manufacturing and

Materials Processing ¬ International Journal of Mechanical Handling and

Automation 5 more...

Electronics and Telecommunication « 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

Chemical Engineering « International Journal of Renewable Energy and its

Commercialization « International Journal of Environmental Chemistry « International Journal of Agrochemistry « International Journal of Prevention and Control of Industrial

Pollution

5 more...

Signals

1 more...

Civil Engineering

Architecture « International Journal of Housing and Human Settlement

« « « «

Nursing « « « « «

Engineering Jan – JUN 2016

IJCME

Material Sciences and Engineering

« « « «

5 more...

Biotechnology « International Journal of Industrial Biotechnology and « « « «

Chemical & Molecular

2 more...

Computer Science and Engineering « « « « «

International Journal of

Nanotechnology « International Journal of Applied Nanotechnology « International Journal of Nanomaterials and Nanostructures « International Journals of Nanobiotechnology

Chemistry

Physics « International Journal of Solid State Materials « International Journal of Optical Sciences