Self-assembling systems : theory and simulation

✍ Scribed by Yan, Li-Tang

• Publisher: John Wiley & Sons
• Year: 2016
• Tongue: English
• Leaves: 385
• Category: Library

✦ Synopsis

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. Read more...

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

✦ Table of Contents

Content: 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

✦ Subjects

Self-assembly (Chemistry);Colloidal crystals;Polymers;SCIENCE;Chemistry;Organic