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

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20 mit icle b rt u S A Applied Mechanics r International Journal of Electro Mechanics and u Mechanical Behaviour International Journal of Machine Design and Yo Manufacturing

Mechanical Engineering

¬ International Journal of Thermal Energy and

¬ International Journal of Production Engineering ¬ International Journal of Industrial Engineering

« « «

Applications

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

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Architecture « International Journal of Housing and Human Settlement

Planning « International Journal of Architecture and Infrastructure Planning « International Journal of Rural and Regional Planning Development « International Journal of Town Planning and Management 2 more...

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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 5 more...

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 4 more... Circuits

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Material Sciences and Engineering

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 Energetic Materials International Journal of Bionics and Bio-Materials International Journal of Ceramics and Ceramic Technology International Journal of Bio-Materials and Biomedical Engineering 4 more...

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International Journal of Photochemistry International Journal of Analytical and Applied Chemistry International Journal of Green Chemistry International Journal of Chemical and Molecular Engineering 3 more...

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

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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

International Journal of

Biomaterials International Journal of Plant Biotechnology International Journal of Molecular Biotechnology International Journal of Biochemistry and Biomolecules International Journal of Animal Biotechnology and 3 more... Applications

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

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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

Dr. Chhavi Goel

Deepika Bhadauria

Manisha Dhoble Rekha Rani

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. A Novel Approach to Hydrogen Production Amit Kumar, Amit Agnihotri

2. Molecular Engineering for Processing Industrial Enzymes Aruna Singh, Shalu Singh

3. Cheminformatics: A Solution for Predicting Models to Chemistry Varun Singh Parmar

4. Light Irradiation Improves Enzyme Efficiency: A Report Zeanut Akoijam

5. Modeling and Simulation of Chemical Processes Amit Agnihotri

International Journal of Chemical & Molecular Engineering

Vol. 2: Issue 2

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A Novel Approach to Hydrogen Production Amit Kumar, Amit Agnihotri*

Department of Chemical Engineering, ITM, Gwalior, India

ABSTRACT Hydrogen is the simplest element that is abundantly available. It is used as a secondary source of compact energy carrier in fuel cells and batteries. Hydrogen is often found combined with other elements such as hydrocarbons and water molecules. Separation of hydrogen from water has been possible through chemical methods like electrolysis. But this method is very costly which limits its use for hydrogen separation. Now-a-days, attempts are being made to introduce novel technologies that can separate hydrogen from water such that it can be efficiently used for clean renewable energy production. Keywords: electrolysis, fuel cells, hydrogen, renewable energy, water

BACKGROUND Hydrogen is the simplest element on Earth. A singly hydrogen atom comprises of only one electron and one proton. It is not only the simplest but also one of the most abundant elements available on Earth [1]. Hydrogen does not exist in gaseous state on Earth and is usually found in combination with other elements specially carbon and oxygen to form organic compounds. The commonest organic compound is the hydrocarbons that constitute many of the fuels including methanol, propane, gasoline and natural gas [1, 2]. EXPERIMENTAL Hydrogen is a natural element that combines with oxygen to form water. Hydrogen is used as a source of compact energy in batteries and fuel cells. Hydrogen itself is not an energy source; rather a lot of energy is required to extract hydrogen from water molecules. It is a secondary source of energy and is referred to as energy carrier [3]. Energy carriers are referred to those that can be used to move, store and deliver energy in a form that can be used without any difficulty. Electricity

is the most well-known typical example of an energy carrier. Hydrogen is separated from hydrocarbons in a process called reforming in which a lot of energy in the form of heat is required. Hydrogen is mostly retrieved from hydrocarbons particularly natural gas, by this process only. Another chemical method is the application of electrolysis [1, 3]. In this technique, a strong electric current is passes through water molecules that separate the oxygen atoms from hydrogen atoms. Hydrogen gets deposited at the negatively charges electrode, the cathode and the oxygen is collected from the positively charged electrode anode. Hydrogen generated by this method is extremely pure [3]. Also, no harmful emissions are released in this method. However, electrolysis is presently a very expensive method for hydrogen production. Other experimental methods used for generating hydrogen include photo-electrolysis, biomass gasification, etc. Hydrogen is also generated by certain algae and bacteria which uses sunlight as

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International Journal of Chemical & Molecular Engineering

Vol. 2: Issue 2

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Molecular Engineering for Processing Industrial Enzymes Aruna Singh*, Shalu Singh

Department of Engineering and Technology, Indira Gandhi National Open University, New Delhi, India

ABSTRACT Enzymes are widely exploited industrially for various applications including food manufacturing, textile production, animal nutrition, detergent manufacturing, cosmetic production, synthesis of medicines and drugs. Though several enzymes are known, but only few are used commercially. Also, the major producers of enzymes are very low in number compared to the increasing demand across the world. Some of the processes that are used for generation and use of enzymes at industrial scale are not suitable for long use and have certain limitations associated with them. With the id of advanced knowledge and techniques in the area of biochemistry, molecular and protein engineering, methods have been employed that can make use of the enzymes efficiently and sustainably. Keywords: biocatalyst, directed evolution, enzymes, site-directed mutagenesis

Over the past several years, enzymes have become an essential part of the industrial sector. The global industrial enzyme market has shown a growth rate of 6% per year. More than 500 products used for wide variety of applications are now synthesized with the aid of enzymes [1]. Enzymes are required for the production of several goods and consumable products including foods, textiles, washing powders or detergents etc. Enzymes are crucial part of several biological cycles which are difficult to achieve with chemical processes. Some of these cycles include the conversion process of glucose-6phosphate isomerase used in production of high fructose corn syrup. Amylases, proteases and many lipase enzymes are required in detergent production. Other enzymes are essential part of various dairy products. There is another class of enzymes called phytases that are involved as feed supplement for animals. Enzymes have found several applications at industrial level. Presently, around 4000 enzymes are characterized, out of which nearly 200 of microbial original types are

exploited commercially [2]. However, only 20 enzymes are known to be used industrially. Chemical processes involving these enzymes occurring at industrial scale have their own limitations. These include requirement of:  High temperature  High pressure  Optimum balance of acidity and/or alkalinity Enzymes are required not only for food manufacturing, but also for animal nutrition, cosmetics manufacturing, and in synthesis of medicines and drugs. At a global scale, there are 12 major and 400 minor producers of enzymes. With advances in the fields of biochemistry, fermentation processes, and molecular engineering techniques, it has become feasible to generate and exploit vast number of enzymes for commercial purposes. The above limitations observed can be tackled by using the enzymes efficiently at conditions of:

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International Journal of Chemical & Molecular Engineering

Vol. 2: Issue 2

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Cheminformatics: A Solution for Predicting Models to Chemistry Varun Singh Parmar*

Department of Pharmacy, Baba Mast Nath University, Rohtak, Haryana, India

ABSTRACT Cheminformatics is the branch of chemistry that deals with computer science and mathematical calculations for solving chemical problems. Now-a-days, drug designing and synthesis of pesticides have been done using the in-silico approach of cheminformatics, and is proved much more advanced and convenient than the traditional methods. Keywords: cheminformatics, drug design, drug synthesis, in-silico, pesticide design

BACKGROUND Cheminformatics is the branch of chemistry that deals with chemical sciences, computer science, and informative tools. These tools can be used for designing and assessing the properties of molecules in chemistry and related fields such as biochemistry, pharmacology, toxicology, biotechnology, etc. It is also used for data analysis of various industrial purposes like in the paper and pulp industry, textiles and dyes, etc.[1] Herein, is described the various areas where cheminformatics has been useful in solving a range of problems in the field of chemistry and related science.

method is employed to decide whether the compound should be synthesized or extracted. Principle-based method employs quantum chemical calculations, particularly required in mechanistic studies.[2]

Cheminformatics deals with chemical problems related to molecular design, synthesis design, and structural identification. Principally, cheminformatics works on 3 methods viz., data-based, logic-based and principlebased. These are used at different stage and different levels in chemical study.[2] In a data-based method, data saved in the database is used. This is required at the beginning of a study. In a logic-based method, people retrieve knowledge from normalized data and create a hypothesis based on knowledge and logic. This

The primary application of cheminformatics is the storage of information related to compounds. Several novel compounds have been identified as potential drug candidates based on modern drug discovery techniques of cheminformatics. This method has been much more convenient, time-saving, economically better, and resolves all the complex issues associated with the traditional drug discovery system.[3] Using cheminformatics, hundreds of thousands of individual compounds can be screened per drug target per year. Using this tool,

Earlier, people used to design and synthesize compounds based on experiences and experiments. However, in modern mode, computational tools have made it easier to design and synthesize not only based on experiences and experiments but also, on database, knowledge and quantum chemical calculation.

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International Journal of Chemical & Molecular Engineering

Vol. 2: Issue 2

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Light Irradiation Improves Enzyme Efficiency: A Report Zeanut Akoijam*

Department of Chemistry, Manipur University, Manipur, India

ABSTRACT Enzymes play crucial role in many chemical and biological processes including those occurring inside the human cells. Without enzymes, many of the reactions cannot even take place. It is important to understand the various parameters and factors that regulate or affect the efficiency of the enzymes. In this short review, an overview of the varying parameters that affects enzyme efficiency and the catalytic reactions is described. Later, a novel finding involving role of light in modulating enzyme efficiency is discussed. Keywords: enzyme, enzyme activity, light, substrate concentration INTRODUCTION Enzymes are natures’ gift for catalyzing life’s essential reactions. Several factors play crucial role in affecting the functioning of enzymes. These are: (1) Enzyme concentration (2) Concentration of the substrate (3) Temperature (4) pH (5) Effect of product concentration (6) Effect of activators MATERIAL AND METHODS Enzyme Concentration

Fig. 1. Effect of enzyme concentration on reaction velocity. The concentration of the enzyme in a reaction is generally directly proportional to the velocity of the reaction. As the enzyme concentration increases, the

velocity of the reaction increases proportionately (Figure 1). This parameter is often used to detect activities of serum enzymes in the diagnosis of diseases. Concentration of the Substrate Increase in the concentration of the substrate brings an initial increase in the velocity of the reaction until saturation in reached. A rectangular hyperbola is reached when the graph of substrate concentration versus the reaction velocity is calculated (Figure 2) [1].

Fig. 2. Effect of substrate concentration on reaction velocity. Here, ‘A’ (linear), ‘B’ (curve) and ‘C’ (almost changed) represents 3 stages of the substrate in the reaction.

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International Journal of Chemical & Molecular Engineering

Vol. 2: Issue 2

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Modeling and Simulation of Chemical Processes Amit Agnihotri*

Department of Chemical Engineering, ITM Institute of Technology and Management, Gwalior, Madhya Pradesh, India

ABSTRACT Computer-aided modeling and simulation is widely used in the development, integration and optimization of industrial processes. Good understanding in designing and processing is important for successful execution of simulation. Herein, a brief insight is given regarding the planning and steps involved in simulation processing and further is discussed its benefits and limitations. Keywords: chemical processing, modeling, simulation

BACKGROUND Chemical reactions involve several interacting molecules that are converted into other forms as products and byproducts. Small reactions involving few reactant molecules can be dealt with easily, but complex reactions need to be conducted with extra care and precision. Analyzing the results and data of large chemical reactions is even more complicated than the execution part. Modeling of chemical processes helps the chemical engineers to carry out computeraided analyses of large-scale chemical processes. Modeling and simulation of chemical processes involves detailed step-by-step information from mathematical procedure upto result interpretation and full-scale process performance analysis. It involves translating the description of a physical system into a suitable mathematical form, selecting a suitable computational technique, and implementing it into a computer program. New softwares are available that can perform repetitive chemical engineering

calculations in a fraction of time which otherwise would take long time when performed manually. A set of calculations that predicts the occurrence of chemical reaction process is called as Unit computation. While creating a simulation, the chemical engineers write Unit computations. These Unit computations serve as steps for solving particular problems. Given below is a flowchart of a created simulation (Figure 1).[1] The basis for the calculations in modeling and simulation is the system of differential equations (ODEs) that are defined by the reaction mechanisms.[2] Process simulation requires a good understanding of engineering fundamentals. Besides, a sound knowledge of modeling and computational skills is also necessary. A chemical reaction simulation process can be either steady state simulation or dynamic simulation. In either case, general steps remain the same as (Figure 2):

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Office No-4, 1 Floor, CSC, Pocket-E, Mayur Vihar, Phase-2, New Delhi-110091, India E-mail: info@journalspub.com

20 mit icle b rt u S A Applied Mechanics r International Journal of Electro Mechanics and u Mechanical Behaviour International Journal of Machine Design and Yo Manufacturing

Mechanical Engineering

¬ International Journal of Thermal Energy and

¬ International Journal of Production Engineering ¬ International Journal of Industrial Engineering

« « «

Applications

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 Jul–Dec 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