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Self-assembling systems : theory and simulation

Author: Li-Tang Yan
Publisher: Chichester, West Sussex : John Wiley & Sons, Inc., 2016.
Edition/Format:   eBook : Document : EnglishView all editions and formats
Database:WorldCat
Summary:
Provides comprehensive knowledge on concepts, theoretical methods and state-of-the-art computational techniques for the simulation of self-assembling systems -Looks at the field of self-assembly from a theoretical perspective -Highlights the importance of theoretical studies and tailored computer simulations to support the design of new self-assembling materials with useful properties -Divided into three parts  Read more...
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Genre/Form: Electronic books
Additional Physical Format: Print version:
Yan, Li-Tang, 1978-
Self-assembling systems
Chichester, West Sussex : John Wiley & Sons, Inc., 2016
(DLC) 2016024926
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Li-Tang Yan
ISBN: 9781119113171 1119113172 9781119113157 1119113156 9781119113164 1119113164
OCLC Number: 952139357
Description: 1 online resource.
Contents: Cover; Title Page; Copyright; Contents; List of Contributors; Preface; Chapter 1 Theoretical Studies and Tailored Computer Simulations in Self-Assembling Systems: A General Aspect; 1.1 Introduction; 1.2 Emerging Self-Assembling Principles; 1.2.1 Predictive Science and Rational Design of Complex Building Blocks; 1.2.2 Entropy-Driven Ordering and Self-Assembly; 1.2.3 Programmable Self-Assembly; 1.2.4 Self-Assembling Kinetics: Supracolloidal Reaction; Acknowledgments; References; Chapter 2 Developing Hybrid Modeling Methods to Simulate Self-Assembly in Polymer Nanocomposites; 2.1 Introduction 2.2 Methodology2.2.1 Dissipative Particle Dynamics; 2.2.2 Polymer Chains, Gels, and Nanoparticles; 2.2.3 Radical Polymerization Model; 2.3 Results and Discussions; 2.3.1 Modeling Bulk Polymerization Using FRP and ATRP; 2.3.2 Modeling Regeneration of Severed Polymer Gels with Interfacially Active Nanorods; 2.3.3 Modeling the Formation of Polymer-Clay Composite Gels; 2.4 Conclusions; Acknowledgments; References; Chapter 3 Theory and Simulation Studies of Self-Assembly of Helical Particles; 3.1 Introduction: Why Hard Helices?; 3.2 Liquid Crystal Phases; 3.3 Hard Helices: A Minimal Model 3.4 Numerical Simulations3.4.1 Monte Carlo in Various Ensembles; 3.4.1.1 Canonical Monte Carlo simulations (NVT-MC); 3.4.1.2 Isothermal-Isobaric Monte Carlo Simulations (NPT-MC); 3.4.2 Details on the MC Simulation of Hard Helices; 3.5 Onsager (Density Functional) Theory; 3.6 Onsager-Like Theory for the Cholesteric and Screw-Nematic Phases; 3.7 Order Parameters and Correlation Functions; 3.7.1 Nematic Order Parameter ; 3.7.2 Screw-Like Nematic Order Parameter; 3.7.3 Smectic Order Parameter; 3.7.4 Hexatic Order Parameter; 3.7.5 Parallel and Perpendicular Pair Correlation Functions 3.8 The Physical Origin of Cholesteric and Screw-Like Order3.9 The Phase Diagram of Hard Helices; 3.9.1 The Equation of State; 3.9.2 Phase Diagrams in the Volume Fraction-Pitch Plane; 3.9.2.1 Phase Diagram for r=0.1; 3.9.2.2 Phase Diagram for r=0.2; 3.9.2.3 Phase Diagram for r=0.4; 3.10 Helical (Bio)Polymers and Colloidal Particles; 3.11 Conclusions and Perspectives; Acknowledgments; References; Chapter 4 Self-Consistent Field Theory of Self-Assembling Multiblock Copolymers; 4.1 Introduction; 4.2 Theoretical Framework: Self-Consistent Field Theory of Block Copolymers 4.3 Numerical Methods of SCFT4.3.1 Reciprocal-Space Method; 4.3.2 Real-Space Method; 4.3.3 Pseudo-Spectral Method; 4.3.4 Fourth-Order Pseudo-Spectral Method; 4.4 Application of SCFT to Multiblock Copolymers; 4.5 Conclusions and Discussions; Acknowledgments; References; Chapter 5 Simulation Models of Soft Janus and Patchy Particles; 5.1 Introduction; 5.2 Soft Janus Particle Models; 5.2.1 Soft One-Patch Janus Particle Model; 5.2.2 Soft ABA-Type Triblock Janus Particle Model; 5.2.3 Soft BAB-Type Triblock Janus Particle Model; 5.2.4 Integration Algorithm; 5.3 Soft Patchy Particle Models
Responsibility: edited by Li-Tang Yan, Department of Chemical Engineering, Tsinghua University, China.

Abstract:

Provides comprehensive knowledge on concepts, theoretical methods and state-of-the-art computational techniques for the simulation of self-assembling systems -Looks at the field of self-assembly from a theoretical perspective -Highlights the importance of theoretical studies and tailored computer simulations to support the design of new self-assembling materials with useful properties -Divided into three parts covering the basic principles of self-assembly, methodology, and emerging topics.

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