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. 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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 Library of Congress Cataloging-in-Publication Data Names: Haghi, A. K., editor. Title: Applied chemistry and chemical engineering / editors, A.K. Haghi, PhD [and 3 others]. Description: Toronto ; New Jersey : Apple Academic Press, 2018- | Includes bibliographical references and index. Identifers: LCCN 2017041946 (print) | LCCN 2017042598 (ebook) | ISBN 9781315365626 (ebook) | ISBN 9781771885157 (hardcover : v. 1 : alk. paper) Subjects: LCSH: Chemical engineering. | Chemistry, Technical. Classifcation: LCC TP155 (ebook) | LCC TP155 .A67 2018 (print) | DDC 660--dc23 LC record available at https://lccn.loc.gov/2017041946 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. Devrim Balköse, PhD Devrim Balköse, PhD, is currently a faculty member in the Chemical Engi- neering Department at the Izmir Institute of Technology, Izmir, Turkey. She graduated from the Middle East Technical University in Ankara, Turkey, with a degree in Chemical Engineering. She received her MS and PhD degrees from Ege University, Izmir, Turkey, in 1974 and 1977, respectively. She became Associate Professor in Macromolecular Chemistry in 1983 and Professor in process and reactor engineering in 1990. She worked as Research Assistant, Assistant Professor, Associate Professor, and Professor between 1970 and 2000 at Ege University. She was the Head of the Chemical Engineering Department at the Izmir Institute of Technology, Izmir, Turkey, between 2000 and 2009. Her research interests are in polymer reaction engi- neering, polymer foams and films, adsorbent development, and moisture sorption. Her research projects are on nanosized zinc borate production, ZnO polymer composites, zinc borate lubricants, antistatic additives, and metal soaps. vi About the Editors Omari V. Mukbaniani, DSc Omari Vasilii Mukbaniani, DSc, is Professor and Head of the Macromo- lecular Chemistry Department of Iv. Javakhishvili Tbilisi State University, Tbilisi, Georgia. He is also the Director of the Institute of Macromolecular Chemistry and Polymeric Materials. He is a member of the Academy of Natural Sciences of the Georgian Republic. For several years he was a member of the advisory board of the Journal Proceedings of Iv. Javakhish- vili Tbilisi State University (Chemical Series) and contributing editor of the journal Polymer News and the Polymers Research Journal. He is a member of editorial board of the Journal of Chemistry and Chemical Technology. His research interests include polymer chemistry, polymeric materials, and chemistry of organosilicon compounds. He is an author more than 420 publi- cations, 13 books, four monographs, and 10 inventions. He created in the 2007s the “International Caucasian Symposium on Polymers & Advanced Materials,” ICSP, which takes place every other two years in Georgia. Andrew G. Mercader, PhD Andrew G. Mercader, PhD, studied Physical Chemistry at the Faculty of Chemistry of La Plata National University (UNLP), Buenos Aires, Argen- tina, from 1995–2001. Afterwards he joined Shell Argentina to work as Luboil, Asphalts and Distillation Process Technologist, as well as Safe- guarding and Project Technologist. His PhD work on the development and applications of QSAR/QSPR theory was performed at the Theoretical and Applied Research Institute located at La Plata National University (INIFTA). He received a post-doctoral scholarship to work on theoretical-experimental studies of biflavonoids at IBIMOL (ex PRALIB), Faculty of Pharmacy and Biochemistry, University of Buenos Aires (UBA). He is currently a member of the Scientific Researcher Career in the Argentina National Research Council, at INIFTA. Applied Chemistry and Chemical Engineering, 5 Volumes Applied Chemistry and Chemical Engineering, Volume 1: Mathematical and Analytical Techniques Editors: A. K. Haghi, PhD, Devrim Balköse, PhD, Omari V. Mukbaniani, DSc, and Andrew G. Mercader, PhD Applied Chemistry and Chemical Engineering, Volume 2: Principles, Methodology, and Evaluation Methods Editors: A. K. Haghi, PhD, Lionello Pogliani, PhD, Devrim Balköse, PhD, Omari V. Mukbaniani, DSc, and Andrew G. Mercader, PhD Applied Chemistry and Chemical Engineering, Volume 3: Interdisciplinary Approaches to Theory and Modeling with Applications Editors: A. K. Haghi, PhD, Lionello Pogliani, PhD, Francisco Torrens, PhD, Devrim Balköse, PhD, Omari V. Mukbaniani, DSc, and Andrew G. Mercader, PhD Applied Chemistry and Chemical Engineering, Volume 4: Experimental Techniques and Methodical Developments Editors: A. K. Haghi, PhD, Lionello Pogliani, PhD, Eduardo A. Castro, PhD, Devrim Balköse, PhD, Omari V. Mukbaniani, PhD, and Chin Hua Chia, PhD Applied Chemistry and Chemical Engineering, Volume 5: Research Methodologies in Modern Chemistry and Applied Science Editors: A. K. Haghi, PhD, Ana Cristina Faria Ribeiro, PhD, Lionello Pogliani, PhD, Devrim Balköse, PhD, Francisco Torrens, PhD, and Omari V. Mukbaniani, PhD CONTENTS List of Contributors ....................................................................................... ix List of Abbreviations ...................................................................................xiii Preface ......................................................................................................... xv Part I: Modern Approaches to Modelling and Calculation ...................1 1. Digraphs, Graphs, and Thermodynamics Equations ..................................3 Lionello Pogliani 2. Usefulness and Limits of Predictive Relationships ....................................17 Emili Besalú, Lionello Pogliani, and J. Vicente Julian-Ortiz 3. Computational Model for Byproduct of Wastewater Treatment..............31 Seyede Maryam Vahedi, Hossein Hariri Asli, and Kaveh Hariri Asli 4. Complex Calculation of a Critical Path of Motion of a Corpuscle Taking into Account a Regime and Design of the Apparatus ...................75 Regina Ravilevna Usmanova and Gennady Efremovich Zaikov 5. The Modern Approach to Modeling and Calculation of Effciency of Process of a Gas Cleaning ......................................................89 R. R. Usmanova and G. E. Zaikov 6. Numerical Modeling and Visualization of Traffc of Dispersion Particles in the Apparatus ..........................................................................103 R. R. Usmanova and G. E. Zaikov 7. Computing the Augmented Eccentric Connectivity Indices of the Nanostar Dendrimer D3[N] ........................................................................113 Wei Gao, Mohammad Reza Farahani, and Muhammad Kamran Jamil 8. Hydraulic Model Calibration Process .......................................................121 Kaveh Hariri Asli, Soltan Ali Ogli Aliyev, and Hossein Hariri Asli 9. Quantum-Chemical Calculations of the Molecules 1-Methylbicyclo [4,1,0] Heptane 2,4-Spiroheptane by Pm3 Method .....139 V. A. Babkin, D. S. Andreev, V. V. Petrov, E. V. Belozerova, O. V. Stoyanov, and G. E. Zaikov