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1. A Novel Approach to Hydrogen Production
Amit Kumar, Amit Agnihotri 1
2. Molecular Engineering for Processing Industrial Enzymes
Aruna Singh, Shalu Singh 4
3. Cheminformatics: A Solution for Predicting Models to Chemistry
Varun Singh Parmar 6
4. Light Irradiation Improves Enzyme Efficiency: A Report
Zeanut Akoijam 8
5. Modeling and Simulation of Chemical Processes
Amit Agnihotri 11
Contents

IJCME (2016) 1-3 © JournalsPub 2016. All Rights Reserved Page 1
International Journal of Chemical & Molecular Engineering
Vol. 2: Issue 2
www.journalspub.com
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

Vol. 2: Issue 2
www.journalspub.com
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-6-
phosphate 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:

Vol. 2: Issue 2
www.journalspub.com
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.
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 principle-
based. 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
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]
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.
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,

Vol. 2: Issue 2
www.journalspub.com
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.

Vol. 2: Issue 2
www.journalspub.com
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 by-
products. 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 computer-
aided 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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