Self-assembling systems : theory and simulation

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 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. 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 Edited By Li-tang Yan, Department Of Chemical Engineering, Tsinghua University, China. Includes Bibliographical References And Index. Mode Of Access: World Wide Web.

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