Molecular Systems Engineering: (Process Systems Engineering)

Inspired by the leading authority in the field, the Centre for Process Systems Engineering at Imperial College London, this book includes theoretical developments, algorithms, methodologies and tools in process systems engineering and applications from the chemical, energy, molecular, biomedical and other areas. It spans a whole range of length scales seen in manufacturing industries, from molecular and nanoscale phenomena to enterprise-wide optimization and control. As such, this will appeal to a broad readership, since the topic applies not only to all technical processes but also due to the interdisciplinary expertise required to solve the challenge. The ultimate reference for years to come.

Table of Contents:
Preface CRYSTALOPTIMIZER: AN EFFICIENT ALGORITHM FOR LATTICE ENERGY MINIMIZATION OF ORGANIC CRYSTALS USING ISOLATED-MOLECULE QUANTUM MECHANICAL CALCULATIONS Introduction and Background Lattice Energy Calculation CrystalOptimizer: Minimization Using LAMs Results and Discussion Conclusions AN INTRODUCTION TO COARSE-GRAINING APPROACHES: LINKING ATOMISTIC AND MESOSCALES Introduction Rigorous Coarse Graining: Partition Function Matching Coarse Graining by Matching a Specific Property Coarse Graining for Specific Mesoscale Simulation Techniques Conclusions and Future Outlook Appendix A: Dissipative Particle Dynamics Appendix B: Dynamic Mean-Field Density Functional Theory HIERARCHICAL MODELING OF POLYMERIC SYSTEMS AT MULTIPHLE TIME AND LENGTH SCALES Introduction Atomistic Molecular Dynamics and Monte Carlo Simulation of Polymers: Basic Concepts and Recent Developments Atomistic Molecular Dynamics and Monte Carlo Simulation of Polymers: Applications Techniques for the Simulation of the Solubility and Permeability Properties of Polymers Current Trends Conclusions and Outlook GROUP CONTRIBUTION METHODOLOGIES FOR THE PREDICTION OF THERMODYNAMIC PROPERTIES AND PHASE BEHAVIOR IN MIXTURES Introduction Pure Component GC Methods Activity Coefficient GC Methods GC Methods in Equations of State The Statistical Associating Fluid Theory (SAFT) Other Predictive Methods Concluding Remarks OPTIMIZATION-BASED APPROACHES TO COMPUTATIONAL MOLECULAR DESIGN Introduction and Motivation Quantitative Structure-Property Relationships Problem Formulations for CAMD Mathematical Techniques for the Solution of CAMD Optimization Problems The Tabu Search Algorithm Case Study Conclusions and Future Directions MOLECULAR MODELING OF FORMULATED CONSUMER PRODUCTS Introduction Performance Properties of Complex Liquid Formulations Stability Assessment of Multiphase Formulations Process Factors: Metastable States of Multiphase Mixtures Summary RECENT ADVANCES IN DE NOVO PROTEIN DESIGN Introduction De Novo Approach with Fold Specificity De Novo Approach with Approximate Binding Affinity Applications and Representative Results Summary PRINCIPLES AND METHODOLOGIES FOR THE CONTROLLED FORMATION OF SELF-ASSEMBLED NANOSCALE STRUCTURES WITH DESIRED GEOMETRIES Overview of the Controlled Nanostructure Formation Approach Statistical Mechanics and Ergodicity Methodological Procedures for the Controlled Formation of Desired Nanostructures Summary COMPUTER-AIDED METHODOLOGIES FOR THE DESIGN OF REACTION SOLVENTS Introduction Solvent Effects on Reactions and the Transition-State Theory Capturing Solvent Effects with an Empirical Approach Solvent Design for an Sn2 Reaction with an Empirical Model Concluding Remarks

About the Author :
Efstratios N. Pistikopoulos is a Professor of Chemical Engineering at Imperial College London and Director of its Centre for Process Systems Engineering (PSE). He graduated in Chemical Engineering from Aristotle University of Thessaloniki, Greece and was awarded a PhD from Carnegie Mellon University, USA. He has authored/ co-authored over 200 publications, holds editorial positions on several editorial boards and has been involved in over 50 major research projects and contracts. Prof. Pistikopoulos is co-founder and Director of two successful spin-off companies stemming from his research at Imperial, Process Systems Enterprise (PSE) Limited and Parametric Optimization Solutions (PAROS) Limited and consults widely to numerous process industry companies. Michael C. Georgiadis is Associate Professor in the Department of Engineering Informatics and Telecommunications at University of Western Macedonia, Greece and honorary research fellow in the Centre for Process Systems Engineering at Imperial College London. He was manager of academic business development for Process Systems Enterprise Ltd. He obtained his Chemical Engineering Diploma from Aristotle University of Thessaloniki, Greece and an MSc and PhD From Imperial College London. Dr. Georgiadis has authored over 55 papers and two books. He has a long experience in the management and participation of more than 20 collaborative research contracts and projects and consults to Process Systems Enterprise Ltd and Parametric Optimization Solutions Ltd. Vivek Dua is a Lecturer in the Department of Chemical Engineering at University College London. He holds a degree in Chemical Engineering from Panjab University, Chandigarh, India and MTech in chemical engineering from the Indian Institute of Technology, Kanpur. He joined Kinetics Technology India Ltd. as a Process Engineer before moving to Imperial College London, where he obtained his PhD in Chemical Engineering. He was an Assistant Professor in the Department of Chemical Engineering at Indian Institute of Technology, Delhi before joining University College London. He is a co-founder of Parametric Optimization Solutions (PAROS) Ltd. Process Systems Enterprise (PSE), provider of the gPROMS advanced process simulation and modelling environment, is the 2007 winner of the Royal Academy of Engineering's MacRobert Award. The award, the UK's most prestigious for engineering, recognises the successful development of innovative ideas. The PSE team was presented with the MacRobert gold medal by HRH Prince Philip.