Molecular Systems Engineering

PrefaceCRYSTALOPTIMIZER: AN EFFICIENT ALGORITHM FOR LATTICE ENERGY MINIMIZATION OF ORGANIC CRYSTALS USING ISOLATED-MOLECULE QUANTUM MECHANICAL CALCULATIONSIntroduction and BackgroundLattice Energy CalculationCrystalOptimizer: Minimization Using LAMsResults and DiscussionConclusionsAN INTRODUCTION TO COARSE-GRAINING APPROACHES: LINKING ATOMISTIC AND MESOSCALESIntroductionRigorous Coarse Graining: Partition Function MatchingCoarse Graining by Matching a Specific PropertyCoarse Graining for Specific Mesoscale Simulation TechniquesConclusions and Future OutlookAppendix A: Dissipative Particle DynamicsAppendix B: Dynamic Mean-Field Density Functional TheoryHIERARCHICAL MODELING OF POLYMERIC SYSTEMS AT MULTIPHLE TIME AND LENGTH SCALESIntroductionAtomistic Molecular Dynamics and Monte Carlo Simulation of Polymers: Basic Concepts and Recent DevelopmentsAtomistic Molecular Dynamics and Monte Carlo Simulation of Polymers: ApplicationsTechniques for the Simulation of the Solubility and Permeability Properties of PolymersCurrent TrendsConclusions and OutlookGROUP CONTRIBUTION METHODOLOGIES FOR THE PREDICTION OF THERMODYNAMIC PROPERTIES AND PHASE BEHAVIOR IN MIXTURESIntroductionPure Component GC MethodsActivity Coefficient GC MethodsGC Methods in Equations of StateThe Statistical Associating Fluid Theory (SAFT)Other Predictive MethodsConcluding RemarksOPTIMIZATION-BASED APPROACHES TO COMPUTATIONAL MOLECULAR DESIGNIntroduction and MotivationQuantitative Structure-Property RelationshipsProblem Formulations for CAMDMathematical Techniques for the Solution of CAMD Optimization ProblemsThe Tabu Search AlgorithmCase StudyConclusions and Future DirectionsMOLECULAR MODELING OF FORMULATED CONSUMER PRODUCTSIntroductionPerformance Properties of Complex Liquid FormulationsStability Assessment of Multiphase FormulationsProcess Factors: Metastable States of Multiphase MixturesSummaryRECENT ADVANCES IN DE NOVO PROTEIN DESIGNIntroductionDe Novo Approach with Fold SpecificityDe Novo Approach

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