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Mesoscale Modeling in Chemical Engineering Part II - 1st Edition - ISBN: 9780128038451, 9780128039311

Mesoscale Modeling in Chemical Engineering Part II, Volume 47

1st Edition

Serial Volume Editors: Jinghai Li Guy B. Marin
Hardcover ISBN: 9780128038451
eBook ISBN: 9780128039311
Imprint: Academic Press
Published Date: 19th September 2014
Page Count: 426
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Table of Contents

  • Preface
    • Opportunities and Challenges: Both at Mesoscales
  • Chapter One: Unified Framework of Multiscale Density Functional Theories and Its Recent Applications
    • Abstract
    • 1 Introduction
    • 2 Unified Framework of Multiscale DFTS
    • 3 Applications of Multiscale DFTs
    • 4 Development of DFT Methods
    • 5 Discussions and Expectation
    • 6 Conclusions
    • Acknowledgments
  • Chapter Two: Surface Structure and Interaction of Surface/Interface Probed by Mesoscale Simulations and Experiments
    • Abstract
    • 1 Introduction
    • 2 Controlling Factors in Heterogenous Catalysis and the Mesoscales in Mesoporous TiO2
    • 3 Molecular Modeling Studies of Complex Surface Structures
    • 4 Effect of Roughness on Heterogenous Surface
    • 5 Surface/Interface Coarse-Grained Simulations
    • 6 Conclusions
    • Acknowledgments
  • Chapter Three: Role of Interfacial Force on Multiphase Microflow—An Important Meso-Scientific Issue
    • Abstract
    • 1 Introduction
    • 2 The Role of Interfacial Force on Multiphase Microflows
    • 3 The Adjustable Solid–Fluid Interface in Multiphase Microflows
    • 4 Dynamic Interfacial Tension in Multiphase Microflows
    • 5 Conclusions and Outlook
    • Acknowledgments
  • Chapter Four: Mesoscale Modeling: Beyond Local Equilibrium Assumption for Multiphase Flow
    • Abstract
    • 1 Multiphase Flow: Nonequilibrium System with Multiscale Structure
    • 2 From Molecular Gas to Rapid Granular Flow: Mesoscale Characteristics
    • 3 Nonequilibrium Features of Granular Flows
    • 4 Kinetic Theory and Hydrodynamic Model
    • 5 Mesoscale Modeling
    • 6 Comparison Between Methods with/without Mesoscale Modeling
    • 7 Summary and Prospects
    • Acknowledgments
  • Chapter Five: MTO Processes Development: The Key of Mesoscale Studies
    • Abstract
    • 1 Introduction
    • 2 MTO Process Development
    • 3 Multiscale Nature of MTO Process
    • 4 Mesoscale Model for MTO Catalyst
    • 5 Coke Formation and Control for MTO Process
    • 6 DMTO Fluidized Bed Reactor Scale-Up
    • 7 Challenges and Future Directions
    • 8 Conclusions
    • Acknowledgments
  • Chapter Six: Mesoscale Effects on Product Distribution of Fischer–Tropsch Synthesis
    • Abstract
    • 1 Introduction
    • 2 Multiscale Issues in the Process of FTS
    • 3 Mesoscale Problems and Its Effects in FTS Process
    • 4 Summary
  • Index
  • Contents of Volumes in This Serial


Mesoscale Modeling in Chemical Engineering, a volume in the Advances in Chemical Engineering series provides the reader with personal views of authorities in the field. Subjects covered are not limited to the classical chemical engineering disciplines, with contributions connecting chemical engineering to related scientific fields, thus providing new ideas for additional thought.

The book balances well developed areas such as process industry, transformation of materials, energy, and environmental issues with areas where applications of chemical engineering are more recent or emerging.

Key Features

  • Contains reviews by leading authorities in the respective areas
  • Presents Up-to-date reviews of latest techniques in modeling of catalytic processes
  • Includes a mix of US and European authors, as well as academic/industrial/research institute perspectives
  • Contains the critical connections between computation and experimental methods


Chemical engineers in general, especially reaction engineers. University faculty, students and researchers as well as industrial researchers, mainly in chemical engineering/chemistry but also mechanical engineering (combustion engineers) and possibly some applied mathematicians.


No. of pages:
© Academic Press 2015
19th September 2014
Academic Press
Hardcover ISBN:
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Ratings and Reviews

About the Serial Volume Editors

Jinghai Li

Jinghai Li

Jinghai LI is Professor in Chinese Academy of Sciences (CAS). He also serves as the VP of CAS and China Association of Science and Technology, VP of International Council for Science (ICSU) and the Executive VP of Chemical Industry and Engineering Society of China. He established the Energy-Minimization Multi-Scale (EMMS) model for gas-solid systems. The model has been extended to many different complex systems, and generalized into the EMMS paradigm of computation featuring the structural and logic similarity between problem, modeling, software and hardware, which has been implemented by constructing a supercomputer with capacity of 1 Pflops and has been used widely in chemical and energy industries. He is also engaged in research in clean coal technology. Currently, he is devoted to promoting the concept of mesoscience based on the EMMS principle of compromise in competition as an interdisciplinary science. He sits on editorial committees or international advisory boards for several international periodicals, such as Powder Technology, Advances in Chemical Engineering, Chemical Engineering Science, Reviews in Chemical Engineering, and Granular Metter. He is editor in chief of Particuology. He holds memberships from CAS (Chinese Academy of Sciences), TWAS (The Academy of Sciences for the Developing World) and STWA (Swiss Academy of Engineering), The Royal Academy of Engineering (RAEng), Australian Academy of Technological Sciences and Engineering (ATSE).

Affiliations and Expertise

Chinese Academy of Sciences, Beijing, People’s Republic of China

Guy B. Marin

Guy B. Marin

Guy B. Marin is professor in Chemical Reaction Engineering at Ghent University (Belgium) and directs the Laboratory for Chemical Technology. He received his chemical engineering degree from Ghent University in 1976 where he also obtained his Ph.D. in 1980. He previously held a Fulbright fellowship at Stanford University and Catalytica Associates (USA) and was full professor from 1988 to 1997 at Eindhoven University of Technology (The Netherlands) where he taught reactor analysis and design. The investigation of chemical kinetics, aimed at the modeling and design of chemical processes and products all the way from molecule up to full scale, constitutes the core of his research . He wrote a book “Kinetics of Chemical Reactions: Decoding Complexity” with G. Yablonsky (Wiley-VCH, 2011) and co-authored more than 300 papers in international journals. He is editor-in-chief of “Advances in Chemical Engineering”, co-editor of the “Chemical Engineering Journal” and member of the editorial board of “Applied Catalysis A: General” and Industrial & Engineering Chemistry Research”. In 2012 he received an Advanced Grant from the European Research Council (ERC) on “Multiscale Analysis and Design for Process Intensification and Innovation (MADPII)”. He was selected to deliver the 2012 Danckwerts Memorial lecture. He chairs the Working Party on Chemical Reaction Engineering of the European Federation of Chemical Engineering and is “Master” of the 111 project of the Chinese Government for oversees collaborations in this field.

Affiliations and Expertise

Department of Chemical Engineering and Technical Chemistry, Ghent University, Belgium