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APPLIED CHEMISTRY AND
CHEMICAL ENGINEERING
Volume 1
Mathematical and Analytical Techniques
APPLIED CHEMISTRY AND
CHEMICAL ENGINEERING
Volume 1
Mathematical and Analytical Techniques
Edited by
A. K. Haghi, PhD
Devrim Balköse, PhD
Omari V. Mukbaniani, DSc
Andrew G. Mercader, PhD
Apple Academic Press Inc. Apple Academic Press Inc.
3333 Mistwell Crescent 9 Spinnaker Way
Oakville, ON L6L 0A2 Canada Waretown, NJ 08758 USA
© 2018 by Apple Academic Press, Inc.
No claim to original U.S. Government works
Printed in the United States of America on acid-free paper
International Standard Book Number-13: 978-1-77188-515-7 (Hardcover)
International Standard Book Number-13: 978-1-315-36562-6 (eBook)
All rights reserved. No part of this work may be reprinted or reproduced or utilized in any form or by any
electronic, mechanical or other means, now known or hereafter invented, including photocopying and re-
cording, or in any information storage or retrieval system, without permission in writing from the publisher
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This book contains information obtained from authentic and highly regarded sources. Reprinted material is
quoted with permission and sources are indicated. Copyright for individual articles remains with the authors
as indicated. A wide variety of references are listed. Reasonable efforts have been made to publish reliable
data and information, but the authors, editors, and the publisher cannot assume responsibility for the validity
of all materials or the consequences of their use. The authors, editors, and the publisher have attempted to
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edged, please write and let us know so we may rectify in any future reprint.
Trademark Notice: Registered trademark of products or corporate names are used only for explanation
and identification without intent to infringe.
Applied chemistry and chemical engineering / edited by A.K. Haghi, PhD, Devrim Balköse, PhD, Omari V.
Mukbaniani, DSc, Andrew G. Mercader, PhD.
Includes bibliographical references and indexes.
Contents: Volume 1. Mathematical and analytical techniques --Volume 2. Principles, methodology, and evalu-
ation methods --Volume 3. Interdisciplinary approaches to theory and modeling with applications --Volume
4. Experimental techniques and methodical developments --Volume 5. Research methodologies in modern
chemistry and applied science.
Issued in print and electronic formats.
ISBN 978-1-77188-515-7 (v. 1 : hardcover).--ISBN 978-1-77188-558-4 (v. 2 : hardcover).--ISBN 978-1-
77188-566-9 (v. 3 : hardcover).--ISBN 978-1-77188-587-4 (v. 4 : hardcover).--ISBN 978-1-77188-593-5 (v.
5 : hardcover).--ISBN 978-1-77188-594-2 (set : hardcover).
ISBN 978-1-315-36562-6 (v. 1 : PDF).--ISBN 978-1-315-20736-0 (v. 2 : PDF).-- ISBN 978-1-315-20734-6
(v. 3 : PDF).--ISBN 978-1-315-20763-6 (v. 4 : PDF).-- ISBN 978-1-315-19761-6 (v. 5 : PDF)
1. Chemistry, Technical. 2. Chemical engineering. I. Haghi, A. K., editor
TP145.A67 2017 660 C2017-906062-7 C2017-906063-5
Apple Academic Press also publishes its books in a variety of electronic formats. Some content that appears
in print may not be available in electronic format. For information about Apple Academic Press products,
visit our website at www.appleacademicpress.com and the CRC Press website at www.crcpress.com
ABOUT THE EDITORS
A. K. Haghi, PhD
A. K. Haghi, PhD, holds a BSc in Urban and Environmental Engineering
from the University of North Carolina (USA), an MSc in Mechanical Engi-
neering from North Carolina A&T State University (USA), a DEA in applied
mechanics, acoustics and materials from the Université de Technologie de
Compiègne (France), and a PhD in engineering sciences from the Univer-
sité de Franche-Comté (France). He is the author and editor of 165 books,
as well as of 1000 published papers in various journals and conference
proceedings. Dr. Haghi has received several grants, consulted for a number
of major corporations, and is a frequent speaker to national and interna-
tional audiences. Since 1983, he served as professor at several universities.
He is currently Editor-in-Chief of the International Journal of Chemoinfor-
matics and Chemical Engineering and the Polymers Research Journal and
on the editorial boards of many international journals. He is also a member
of the Canadian Research and Development Center of Sciences and Cultures
(CRDCSC), Montreal, Quebec, Canada.
List of Contributors........................................................................................ ix
List of Abbreviations....................................................................................xiii
Preface.......................................................................................................... xv
Index......................................................................................................................309
LIST OF CONTRIBUTORS
V. A. Babkin
Doctor of Chemical Sciences, Professor, Academician of International Academy “Contenant”,
Academician of Russian Academy of Nature, Sebryakovsky Branch, Volgograd State University of
Architecture and Engineering, Volgograd, Russia. E-mail: Babkin_v.a@mail.ru
Emili Besalú
Departament de Química & Institut de Química Computacional i Catàlisi, Universitat de Girona,
Campus Montilivi, C/Maria Aurèlia Campmany, Girona, Spain
V. I. Binyukov
The Federal State Budget Institution of Science, N. M. Emanuel Institute of Biochemical Physics,
Russian Academy of Sciences, 4 Kosygin Str., Moscow 119334, Russia
Mohammad Reza Farahani
Department of Applied Mathematics, Iran University of Science and Technology (IUST), Narmak,
Tehran 16844, Iran. E-mail: MrFarahani88@gmail.com
Wei Gao
School of Information Science and Technology, Yunnan Normal University, Kunming 650500, China.
E-mail: 1gaowei@ynnu.edu.cn
Alexei A. Gridnev
N. N. Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moskva, Russia
Muhammad Kamran Jamil
Abdus Salam School of Mathematical Sciences, Government College University (GCU),
Lahore, Pakistan E-mail: 3m.kamran.sms@gmail.com
Sam John
Research and Post Graduate Department of Chemistry, St Berchmans College, Kottayam, India
Peter Jurkovič
VIPO A.S., Partizánske, Gen. Svobodu 1069/4, 958 01 Partizánske, Slovakia
xii List of Contributors
Svetlana N. Kholuiskaya
N. N. Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moskva, Russia.
E-mail: soho@chph.ras.ru
G. Khovanets’
Department of Physical Chemistry of Fossil Fuels InPOCC, National Academy of Sciences of Ukraine,
Naukova Str. 3a, 79060 Lviv, Ukraine
Beena Mathew
School of Chemical Sciences, Mahatma Gandhi University, Kottayam, India
L. I. Matienko
The Federal State Budget Institution of Science, N. M. Emanuel Institute of Biochemical Physics,
Russian Academy of Sciences, 4 Kosygin Str., Moscow 119334, Russia.
E-mail: matienko@sky.chph.ras.ru
Ján Matyašovský
VIPO a.s., Partizánske, Gen. Svobodu 1069/4, 958 01 Partizánske, Slovakia
Yu. Medvedevskikh
Department of Physical Chemistry of Fossil Fuels InPOCC, National Academy of Sciences of Ukraine,
Naukova Str. 3a, 79060 Lviv, Ukraine
E. M. Mil
The Federal State Budget Institution of Science, N. M. Emanuel Institute of Biochemical Physics,
Russian Academy of Sciences, 4 Kosygin Str., Moscow 119334, Russia
Vadim V. Minin
N. S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moskva,
Russia
L. A. Mosolova
The Federal State Budget Institution of Science, N. M. Emanuel Institute of Biochemical Physics,
Russian Academy of Sciences, 4 Kosygin Str., Moscow 119334, Russia
V. V. Petrov
TiT Student of 11-d-15, Sebryakovsky Branch of Volgograd State University of Architecture and Civil
Engineering, Volgograd, Russia. E-mail: motovlad2013@yandex.ru
Lionello Pogliani
Unidad de Investigación de Diseño de Fármacos y Conectividad Molecular, Departamento de Química
Física, Facultad de Farmacia, Universitat de València, Burjassot, València, Spain, MOLware SL,
Valencia, Spain. E-mail: liopo@uv.es
S. Rafiei
University of Guilan, Rasht, Iran
T. Sajini
Research and Post Graduate Department of Chemistry, St Berchmans College, Kottayam, India; School
of Chemical Sciences, Mahatma Gandhi University, Kottayam, India
Ján Sedliačik
Technical University in Zvolen, Masaryka 24, 960 53 Zvolen, Slovakia. E-mail: sedliacik@tuzvo.sk
T. Sezonenko
Department of Physical Chemistry of Fossil Fuels InPOCC, National Academy of Sciences of Ukraine,
Naukova Str. 3a, 79060 Lviv, Ukraine
List of Contributors xiii
Anamika Singh
Department of Botany, Maitreyi Collage, University of Delhi, New Delhi, India
Mária Šmidriaková
Technical University in Zvolen, Masaryka 24, 960 53 Zvolen, Slovakia
Ladislav Šoltés
Institute of Experimental Pharmacology and Toxicology, Slovak Academy of Sciences, 84104
Bratislava, Slovakia
O. V. Stoyanov
Doctor of Engineering Sciences, Professor of Department of “Technology of Plastic Masses” of Kazan
State Technical University, Kazan, Russia. E-mail: stoyanov@mail.ru
Regina Ravilevna Usmanova
Ufa State Technical University of Aviation, Ufa 450000, Bashkortostan, Russia. E-mail: Usmanovarr@
mail.ru
J. Vicente Julian-Ortiz
Unidad de Investigación de Diseño de Fármacos y Conectividad Molecular, Departamento de Química
Física, Facultad de Farmacia, Universitat de València, Burjassot, València, Spain, MOLware SL,
Valencia, Spain. E-mail: jejuor@uv.es
V. Zakordonskiy
Ivan Franko National University of Lviv, Kyryla and Mefodiya Str. 6, 79005 Lviv, Ukraine.
E-mail: zakordonskiy@franko.lviv.ua
M. Ziaei
University of Guilan, Rasht, Iran
LIST OF ABBREVIATIONS
This volume is the first of the 5-volume set on Applied Chemistry and
Chemical Engineering. This volume brings together innovative research,
new concepts, and novel developments on modern approaches to modeling
and calculation in applied chemistry and chemical engineering as well as
experimental designs.
The volume brings together innovative research, new concepts, and novel
developments in the application of informatics tools for applied chemistry
and computer science. It discusses the developments of advanced chemical
products and respective tools to characterize and predict the chemical mate-
rial properties and behavior. Providing numerous comparisons of different
methods with one another and with different experiments, not only does this
book summarize the classical theories, but it also exhibits their engineering
applications in response to the current key issues. Recent trends in several
areas of chemistry and chemical engineering science, which have important
application to practice and industry, are also discussed.
The volume presents innovative research and demonstrates the progress
and promise for developing chemical materials that seem capable of moving
this field from laboratory-scale prototypes to actual industrial applications
Features
CONTENTS
Abstract.........................................................................................................4
1.1 Introduction..........................................................................................4
1.2 Graph-Based Approach........................................................................4
1.3 Overlying Simple Graphs....................................................................7
1.4 Problems............................................................................................13
1.5 Conclusion.........................................................................................14
Keywords....................................................................................................15
References...................................................................................................15
4 Applied Chemistry and Chemical Engineering: Volume 1
ABSTRACT
1.1 INTRODUCTION
The first attempt to derive in a direct way the thermodynamic equations was
done in 1914 by the physicist Percy William Bridgam (1882–1961, Nobel
Prize in 1946), who suggested an algebraic method to derive the more than
700 first derivatives encompassing 3 parameters chosen among a pool of 10
fundamental parameters and the more than 109 relations between the first
derivatives. Bridgam’s method further simplified by A. N. Shaw in 1935 is
succinctly presented in Appendix 6 of Ref. [1]. His method is based on math-
ematical functions known as Jacobians and on a short-hand way to encode
differentials. Nevertheless, the method was hardly a success. In fact, Brian
Smith in his preface to Basic Chemical Thermodynamics2 could write the
following words about the feelings students developed when they had to go
through the study of thermodynamics: “The first time I heard about chemical
thermodynamics was when a second-year undergraduate brought me the news
early in my freshman year. He told me a spine-chilling story of endless lectures
with almost three-hundred numbered equations, all of which, it appeared, had
to be committed to memory and reproduced in exactly the same form in subse-
quent examinations. Not only did these equations contain all the normal alge-
braic symbols but in addition they were liberally sprinkled with stars, daggers,
and circles so as to stretch even the most powerful of minds.”
A diagrammatic scheme was not long ago proposed to derive many thermo-
dynamic relationships,3,4 and it was based on an approach used to derive the
Digraphs, Graphs, and Thermodynamics Equations 5
FIGURE 1.1 A digraph with four zero vertices and two head and two tail vertices.
labeled with the natural variables {P, S, V, T}. Of these, two labels S and P
are the tail vertices and V and T are the head vertices. The resulting digraph
is called the energy digraph or E-digraph (Fig. 1.2, left). The eight funda-
mental thermodynamic properties are the Helmholtz energy, A; the Gibbs
energy, G; the enthalpy, H; and the internal energy, U. The natural variables
of the digraph subset are the pressure, P, the entropy, S, the absolute temper-
ature, T, and the volume, V.
The E-digraph is the digraph of the relation R = {A, G, H, U, (P, V),
(S, T)}. Multiplication of P (tail) with V (head), and S (tail) with T (head)
allow to obtain two energy-dimensioned quantities: PV and ST. Notice that
the thermodynamic labels of the zero-degree vertices are ordered clockwise
(clockwise rotations are here considered positive), while the labels of the
natural variables have a slanted Z alphabetical order.
The second set of fundamental thermodynamic properties that are going
to label the vertices of Fig. 1.1, where the vertical arrow has been inverted,
are the following: {M1, M2, M3, S, P/T, U, 1/T, V}. The resulting digraph
can be named an entropy digraph or S-digraph (Fig. 1.2, right). M1, M2, and
M3 denote the Massieu entropic functions, which are useful in the theory of
irreversible thermodynamics and in statistical mechanics, while the other
quantities have been defined in the previous paragraph. M1, M2, and M3 are
due to the French mineralogist François-Jacques Dominique Massieu.5
Even here, these eight properties can be arranged into two subsets, a
zero-degree vertices labeled with entropy-dimensioned entropic functions
{M1, M2, M3, S}, and a subset of head–tail vertices labeled with the natural
variables, {P/T, U, V, 1/T}. Of these two (U, V) are tail vertices, and two
(P/T, 1/T) are head vertices.
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disembarked during the morning, and occupied the public square,
encamping in the vicinity at night. At eleven o’clock, the committee
of citizens were conveyed by order of General Buell to Edgefield, on
the steamer Hillman. They were met at the landing by Generals
Nelson and Mitchell, and escorted to General Buell’s headquarters.
The interview was an amicable one, General Buell giving assurance
that the personal liberty and property of all citizens would be fully
protected, and no State institutions of any kind interfered with.
The first business of General Buell, after having thus established a
cordial understanding with the officers of the city, was to inaugurate
his military authority by the appointment of a Provost-Marshal, to
preserve order, and regulate the intercourse of the Union troops with
the citizens. Colonel Stanley Matthews, a highly respected and well-
known gentleman, conservative in politics, was selected for this
responsible position, an appointment which was greeted with
satisfaction by the citizens. The post-office was continued in the
hands of Colonel J. H. Markland, a native Kentuckian, and a
gentleman of high character and social standing.
General Buell immediately restored the mail facilities, which had
so long been denied the people by the rebellion, and adopted every
measure to ensure and restore confidence among the citizens. Many
of them had fled their homes during the panic, the stores and places
of business were closed, and the whole community were perfectly
paralyzed during the week that had intervened between the fall of
Fort Donelson and the occupation of the city. Eight days of terror
afforded them a fearful illustration of lawlessness and violence: and
when the Federal troops took possession, their sobriety, decorum
and uprightness, amazed the people with the contrast. The loss of
many of their relatives, the deep hostility that had been engendered
in their breasts, and the doubts as to the ultimate restoration of the
Federal authority, made the development of loyal sentiments a work
of time and patience. The retreat of the national forces from
Nashville, and the withdrawal of the protection of the Government,
would be the death-warrant of any person committing himself too
openly for the Union cause; and many citizens allowed these
contending motives to restrain their welcome to the flag under which
they had so long enjoyed peace, prosperity and repose.
The government at Washington took an early opportunity to
appoint a military governor for the State of Tennessee, in the person
of Hon. Andrew Johnson, a man who had long represented its
people as Governor and United States Senator.
Some of the ladies of Nashville were peculiarly ardent in their
dislike of the Union occupation, and took especial pains to avoid or
sneer at the glorious old flag which was directly hoisted in the most
prominent parts of the town.
Over the large gate at the Provost-Marshal’s splendid headquarters
—Elliott’s female school—a Union flag was hoisted. A very ardent
secesh lady, who wished to see Colonel Matthews, was about to pass
through the gate, when looking up she beheld the proud flag
streaming on the breeze. Starting back horror-struck, she held up her
hands and exclaimed to the guard:
“Dear! I can’t go under that dreadful Lincoln flag. Is there no other
way for me to enter?”
“Yes, madam,” promptly replied the soldier, and turning to his
comrade, he said:
“Here, orderly, bring out that rebel flag and lay it on the ground at
the little gate, and let this lady walk over it!”
The lady looked bewildered, and after hesitating a moment,
concluded to bow her head to the flag which had so long protected
her, and passed under it with submissive grace.
FORT CLINCH AND FERNANDINA, FLA.
March 9, 1862.
The most remarkable naval battle which has ever taken place in
the history of the world was the encounter between the two iron-clad
steam batteries, Merrimac and Monitor, in Hampton Roads, Va.
The Merrimac was one of five war-steamers authorized to be
constructed by an act of Congress, passed at the session of 1844–5,
and was built at Charlestown, Mass. The spar deck was 281 feet long,
and 52 broad, in her original condition. The vessel was completed
and launched in 1856. She was soon put in commission, and
continued in the service until April, 1861, when she was lying at
Norfolk Navy Yard for repairs.
When the Government property at the Navy Yard and in the
neighborhood of Norfolk was destroyed or rendered unserviceable,
to secure it from seizure by the Confederates, the Merrimac was
scuttled.
Not long after the rebels had taken possession of the Navy Yard the
Merrimac was raised, and placed in the floating-dock. Here she was
remodeled, and covered by a sloping roof of iron plates, four inches
thick, which bore her down so heavily, that it became almost
impossible to launch her. When launched she drew four feet of water
over the calculated draught, and was again placed upon the dry-dock,
and underwent material changes in her construction. Her bow and
stern were steel-clad, and the bow furnished with a projecting ram
for the purpose of piercing an antagonist. The armament consisted of
four eleven-inch navy guns, broadside, and two one hundred-
pounder rifled guns, at the bow and at the stern.
The Monitor was built by contract, under the act of Congress of
July, 1861, appropriating $1,500,000 for iron-clad vessels. Captain
Ericsson presented proposals for a battery to be launched within one
hundred working days from the date of the contract. The contract
was awarded to him in October, and on the one hundred and first
working day the Monitor was launched from the Continental Iron
Works at Greenpoint, New York.
The Monitor is low, wide, and flat-bottomed, with vertical sides,
and pointed ends, requiring but shallow water to float in. The sides
of the vessel are formed of plate iron, half an inch thick, outside of
which is attached solid white oak twenty-six inches thick: outside
this again is rolled iron armor five inches thick. The inclination of the
lower hull is such that a ball to strike it in any part must pass through
at least twenty-five feet of water, and then strike an inclined iron
surface at an angle of about ten degrees. In the event of an enemy
boarding the battery they can do no harm, as the only entrance is at
the top of the turret or citadel, which cannot easily be scaled, and
even then only one man at a time can descend into the hull.
BIRDS-EYE VIEW OF
HAMPTON ROADS, VA.,
MARCH 8, 1862.
March 3, 1862.
One of the most brilliant events of the war west of the Mississippi,
was the battle of Pea Ridge, which lasted from the 6th to the 8th of
March, and crowned the national army with a splendid victory, after
a long and toilsome pursuit of the rebels.
After the removal of General Fremont from the command in
Missouri, the army which he had led from Jefferson City to
Springfield, made a retrograde movement, falling back on Rolla, St.
Louis and the towns on the line of the Missouri river. As was to be
anticipated, the consequence of this retreat was the return of General
Price, with his forces, and the reoccupation of the whole of Southern
Missouri by the insurgents. They remained in possession of the field
until February, when a new national force, under Generals Curtis,
Sigel and Ashboth entered the field and advanced rapidly in pursuit
of the retreating enemy. The rebels fell back, to avoid a general
engagement, and evacuated Springfield, on the 12th of February,
near which, in a brief skirmish, General Curtis’ army encountered
and defeated them. On the morning of the 13th General Curtis
entered the town, and restored the national flag to its place. Price left
about six hundred sick men behind him, and large quantities of
forage and wagons. He expected that the Federal army would remain
several days at least in Springfield, to give the troops rest, satisfied
with the reoccupation of this valuable position.
But General Curtis was not a man to sleep upon his arms. On the
morning of the 14th, he resumed his pursuit, and continued his
march to Crane’s Creek, about twenty-two miles from Springfield. He
pressed closely upon the enemy, and on the 17th had another
encounter with them at Sugar Creek. This protracted pursuit of three
weeks, at an average rate of twenty miles a day, is remarkable in the
history of warfare. But like most western men, General Curtis had
learned the art of war, and the expediency of energetic action to
some purpose. He had given up his seat in Congress when the war
broke out, and took the field, forgetting politics and every thing else
in a burning love of his country. With such men long marches and
hard fighting is the business of war. They shrink from nothing but
inaction.
Both armies had now reached the soil of Arkansas. The rebels
being rapidly reinforced by regiments which had been stationed in
that State and the Indian Territory, General Price was in a better
position to give battle. Upon mature deliberation, General Curtis
selected Sugar Creek as the best position he could take to withstand
any attack which might be made upon him. The enemy had, in the
mean time, taken up his position in the locality of Cross Hollow,
which was peculiarly adapted to his mode of warfare. But this was
not long permitted, for on learning that the Union troops were
turning their flank by way of Osage Spring, Price’s followers again
decamped in hot haste, leaving behind a considerable quantity of
supplies and munitions of war. By this time the lines of the Union
army extended nearly ten miles. The right was under General Sigel,
resting at the Osage Springs, and the left under Colonel Carr,
extending to Cape Benjamin. Colonel Carr’s headquarters were at
Cross Hollows.
Having abandoned Cross Hollows, General Price took up a fresh
position in the Boston Mountains, a high range that divides the
waters of the White Mountains and Arkansas, where every effort was
made to rally the dispirited rebels and augment the ranks of his
command. Here it was that he was reinforced by Generals
McCullough, Pike and Van Dorn. These combined armies were
estimated at thirty-five thousand men.
Matters remained comparatively quiet until the 5th of March,
when General Curtis received information that the rebels were
advancing to give battle. The information proved correct, and the
6th, 7th and 8th will long be held in remembrance as the anniversary
of one of the bloodiest conflicts of the war.