Tools For Chemical Product Design

Tools For Chemical Product Design

From Consumer Products to Biomedicine

1st Edition - September 19, 2016

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  • Editors: Mariano Martin, Mario Eden, Nishanth Chemmangattuvalappil
  • eBook ISBN: 9780444636843

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Tools for Chemical Product Design: From Consumer Products to Biomedicine describes the challenges involved in systematic product design across a variety of industries and provides a comprehensive overview of mathematical tools aimed at the design of chemical products, from molecular design to customer products. Chemical product design has become increasingly important over the past decade and includes a wide range of sectors including gasoline additives and blends in the petroleum industry, active ingredients and excipients in the pharmaceutical industry, and a variety of consumer products and specialty chemicals. Traditionally, such products have been designed through trial and error methods, which not only are time-consuming, but more importantly only provide limited knowledge that can be translated into next generation products.

Key Features

  • Features an impressive collection of contributions from leading researchers in the field
  • Presents the latest tools available across a variety of industries
  • Describes the challenges involved in systematic product design as well as the latest methods for solving such problems
  • Covers a wide range of sectors including gasoline additives and blends in the petroleum industry, active ingredients and excipients in the pharmaceutical industry, and a variety of consumer products and specialty chemicals


Academics in the field of process system engineering and practitioners in industry - from the crude oil to the pharma as well as biotechnology industries

Table of Contents

  • 1: Mathematical principles of Chemical product design and strategies
    2: Integrated consumer preferences and price-demand driven product design; An alternative to Stage Gate procedures
    3: The Virtual lab for product design
    4: Multi-Scale Approaches to Computer Aided Product Design
    5: Property Clustering Techniques
    6: Molecular design and properties prediction
    7: Incorporating health and safety aspects in molecular design
    8: Molecular design in the pharmaceutical industry
    9: Ionic Liquid Product Design
    10: Integrated Multiobjective Molecular and Process Design: Operational and Computational Frontiers
    11: The Signature Molecular Descriptor in Molecular Design
    12: Integrated process and product design optimization
    13: Simultaneous process and product design of formulated products. Biomass and customer goods
    14: Simulation based food process design
    15: Multiproduct facilities optimization
    16: Managing risk in the design of Product and Closed-loop Supply Chain structure
    17: Optimization of blending based products
    18: Green diesel/Blending
    19: Strategies for structured product design
    20: Computational tools for the study of biomolecules
    21: Walk-In Brain - Virtual Reality Environment for Immersive Exploration and Simulation for Brain Metabolism and Function


Product details

  • No. of pages: 700
  • Language: English
  • Copyright: © Elsevier 2016
  • Published: September 19, 2016
  • Imprint: Elsevier
  • eBook ISBN: 9780444636843

About the Editors

Mariano Martin

Mariano Martin

Dr. Mariano Martín is currently Assistant Professor of Chemical Engineering at the University of Salamanca, and certified as Associate Professor by the Spanish Quality agency.

Dr. Martín received his BSc and MSc in Chemical Engineering at the University of Salamanca in 2003 where his final degree project received the Accesit Mapfre Award. He obtained a FPU Predoctoral Fellowship from the Ministry of Science,Spain, to develop further understanding on the mass transfer mechanisms from bubbles in gas – liquid contact equipment. He graduated in 2008 with honors and was recipient of the Outstanding PhD award from the University of Salamanca.

Dr. Martín joined Procter and Gamble, Newcastle Technical Centre, for a postdoctoral appointment at Modeling and Simulation dealing with complex chemical reactors. For this work Dr. Martín received the P&G award for his contributions to modeling and simulation within P&G. After more than a year he decided to accept a Fulbright postdoctoral position at Carnegie Mellon University to work on the design of optimal biofuel production processes under the supervision of Prof. Grossmann. Almost two years later a position was opened at the level of Assistant Professor at his Hometown University of Salamanca which he holds today. Dr. Martín acts as International Mobility Coordinator for the Chemical Engineering degree and Head of the Master Studies in Chemical Engineering.

Dr. Martin is Subject Editor of Latin American Applied Research, Journal of Advanced Chemical Engineering, Frontiers in Energy and Process Engineering and Energy Research Journal in addition to serving as referee of numerous chemical engineering journals and evaluator of national and international research proposals.

His research field lies in the topic of bioprocesses modeling, simulation and optimization. As a result of his research, Prof. Martín is co-author of 55 papers in peer reviewed international Journals and 16 book chapters. He has also presented 51 papers in international conferences, given seminars and workshops at industrial and academic institutions worldwide, prepared international teaching material (CACHE design case studies ) and edited “Introduction to software for Chemical Engineers”. He has been visiting Professor at the University of Leeds, University of Birmingham in the UK, University of Maribor (Slovenia), and University of Concepción (Chile). He has co-advised an honors degree project at CMU, which received two awards, and advised on five final degree projects at the University of Salamanca and 25 MSc in USAL, of which four were awarded TCUE fellowships.

Affiliations and Expertise

Assistant Professor of Chemical Engineering, University of Salamanca, Spain

Mario Eden

Mario Eden

Dr. Mario Eden is the Department Chair and Joe T. & Billie Carole McMillan Professor in the Department of Chemical Engineering at Auburn University. Dr. Eden is also the Director of an NSF-IGERT Program on Integrated Biorefining. His main areas of expertise include process design, integration and optimization, as well as molecular synthesis and product design. His group focuses on the development of systematic methodologies for process and product synthesis, design, integration, and optimization.

Dr. Eden’s research has generated 90 refereed papers/book chapters and resulted in over 275 presentations at national and international meetings, including invited keynote lectures at the 2006 Danish Chemical Engineering Conference, the 2006 and 2012 AIChE Annual Meetings, the 2009 Process Systems Engineering Conference, the 2010 Mississippi State University Biofuels Conference, the 2013 International Symposium on Sustainable Chemical Product and Process Engineering, the 2013 World Congress of Chemical Engineering, and the 24th European Symposium on Computer Aided Chemical Engineering. To support his research and educational activities, Dr. Eden has successfully secured over $6.6M in extramural funding as PI, and an additional $10.6M as co-PI from federal and corporate sponsors.

Dr. Eden is the recipient of the National Science Foundation CAREER award (2006), the Auburn Engineering Alumni Council Junior Faculty Research Award (2006), the William F. Walker Superior Teaching Award (2007), the Fred H. Pumphrey Teaching Award for Excellence (2009 and 2011), the SGA Award for Outstanding Faculty Member in the Samuel Ginn College of Engineering (2009 and 2011), the Outstanding Faculty Member in the Department of Chemical Engineering (2009, 2011, 2013, and 2014), the Auburn Engineering Alumni Council Senior Faculty Research Award (2012), and the William F. Walker Merit Teaching Award (2014). As one of the founding members of Auburn University’s Center for Bioenergy and Bioproducts, Dr. Eden and his collaborators received the AU President’s Outstanding Collaborative Units Award (2012). At the 2009 Foundations of Computer Aided Process Design (FOCAPD), he was honored with the Best Faculty Contribution Award. Dr. Eden was selected to participate in the 2010 National Academy of Engineering Frontiers of Engineering Education Symposium. Dr. Eden received his M.Sc. (1999) and Ph.D. (2003) degrees from the Technical University of Denmark, both in Chemical Engineering. Dr. Eden was recently elected Director of the Computing and Systems Technology (CAST) Division of AIChE. Dr. Eden was also selected to co-chair the Foundations of Computer Aided Process Design (FOCAPD) conference in 2014.

Affiliations and Expertise

Department of Chemical Engineering, Auburn University, AL, USA

Nishanth Chemmangattuvalappil

Nishanth Chemmangattuvalappil
Dr. Nishanth Chemmangattuvalappil is an Associated Professor of Chemical Engineering in the Department of Chemical and Environmental Engineering at University of Nottingham Malaysia. He is also the Head of Sustainable Process Integration Group of the Environmental Research Division of the University of Nottingham, Malaysia campus. He received his PhD in Chemical Engineering from Auburn University in 2010 and worked as a Post-doctoral fellow at the University of Pittsburgh and later at Auburn University. His main areas of expertise include product and molecular design, mixture design and integrated biorefineries. His current work focuses on the application of molecular design concepts on reactive systems, integration of molecular design techniques into the design of biorefineries and carbon capture and storage using ionic liquids. He has co-authored more than 50 peer reviewed international journal articles and two book chapters. In addition, his works have been presented at more than 60 international conferences and at four invited lectures.

Affiliations and Expertise

Department of Chemical and Environmental Engineering, University of Nottingham Malaysia campus

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