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Produktbild: Process Systems Engineering
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Process Systems Engineering Volume 6: Molecular Systems Engineering

Aus der Reihe Process Systems Engineering
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Beschreibung

Produktdetails

Einband

Gebundene Ausgabe

Erscheinungsdatum

24.03.2010

Abbildungen

95

Herausgeber

Claire Adjiman + weitere

Verlag

Wiley-VCH

Seitenzahl

336

Maße (L/B/H)

2,1/17/24 cm

Gewicht

754 g

Auflage

1. Auflage

Sprache

Englisch

ISBN

978-3-527-31695-3

Beschreibung

Produktdetails

Einband

Gebundene Ausgabe

Erscheinungsdatum

24.03.2010

Abbildungen

95

Herausgeber

Verlag

Wiley-VCH

Seitenzahl

336

Maße (L/B/H)

2,1/17/24 cm

Gewicht

754 g

Auflage

1. Auflage

Sprache

Englisch

ISBN

978-3-527-31695-3

Herstelleradresse

Wiley-VCH GmbH
Boschstrasse 12
69469 Weinheim
DE
product_safety@wiley.com

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  • Produktbild: Process Systems Engineering

  • 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