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Produktbild: Process Systems Engineering
Band 6 - 15%

Process Systems Engineering Volume 6: Molecular Systems Engineering

Aus der Reihe Process Systems Engineering
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164,99 € UVP 194,30 €

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Beschreibung

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...

Beschreibung

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.

Produktdetails

Einband

Gebundene Ausgabe
Erscheinungsdatum

24.03.2010
Abbildungen

95
Herausgeber Claire Adjiman + weitere

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
Boschstr. 12
69469 Weinheim
Deutschland
Email: trade@wiley.com
Url: www.wiley-vch.de
Fax: +49 6201 606328

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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