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Understanding soft condensed matter via modeling and computation

Author: Wenbing Hu; An-Chang Shi
Publisher: Singapore ; Hackensack, N.J. : World Scientific Pub., ©2011.
Series: Series in soft condensed matter, v. 3.
Edition/Format:   Print book : EnglishView all editions and formats
Summary:
Living organisms consist of soft matter. To achieve a better understanding of soft matter, three different approaches have to be integrated: experiment, theory and simulation. This book focuses on the third approach - but always in the context of the other two.
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Document Type: Book
All Authors / Contributors: Wenbing Hu; An-Chang Shi
ISBN: 9814295582 9789814295581
OCLC Number: 496957911
Description: xvi, 367 pages : illustrations (some color) ; 24 cm.
Contents: Machine generated contents note: 1. Applications of Density Functional Theory in Soft Condensed Matter / H. Lowen --
1. Freezing of Spheres --
1.1. Phenomenological results --
1.2. Independent treatment of the different phases --
1.3. Unifying Microscopic theories --
1.4. Phase diagrams of simple potentials --
1.5. Density Functional Theory (DFT) --
2. Brownian Dynamics --
2.1. Brownian dynamics (BD) --
2.2. BD computer simulations --
2.3. Dynamical density functional theory (DDFT) --
2.4. An example: Crystal growth at imposed nucleation clusters --
2.5. Hydrodynamic interactions --
3. Rod-Like Particlesx --
3.1. Statistical mechanics of rod-like particles --
3.2. Simple models --
3.3. Brownian dynamics of rod-like particles --
3.4. "Active" (self-propelled) Brownian particles --
4. Conclusions --
2. Polymer Phase Separation / M. Muller --
1. Introduction --
2. Phase Behavior in the Bulk --
2.1. Predictions of the mean-field theory. 2.2. Estimating the Flory-Huggins parameter for simulation models --
2.3. Simulation techniques for computing the bulk phase behavior --
2.4. Compressible mixtures --
3. Outlook: Interfacial Properties, Phase Boundaries in Confined Geometry, and Wetting --
3. Self-Consistent Field Theory of Block Copolymers / Y. Yang --
1. Introduction --
2. Self-Consistent Field Theory of Block Copolymers --
2.1. Polymer model and partition function --
2.2. Chain propagators --
2.3. Self-consistent mean-field theory --
3. Reciprocal-Space Formulation --
4. Applications of the Reciprocal-Space Method --
5. Summary --
4. Dynamic Self-Consistent Field Theories for Polymer Blends and Block Copolymers / T. Kawakatsu --
1. Introduction --
2. Basic Formalism for Dynamic SCF Theory --
2.1. Diffusion flux --
2.2. Convection flux --
2.3. Flux induced by external fields --
3. Dynamic SCF Theories in Slow Diffusion Regime --
3.1. Formulation --
3.2. Formation process of mesophases of block copolymer melt --
3.3. Dynamics and non-equilibrium domain structures in thin films and near solid surfaces. 3.4. Structural phase transitions induced by external fields --
4. Beyond Diffusion Dynamics Hydrodynamics, Viscoelasticity and Hybrid Techniques --
4.1. Hydrodynamic effects on domain formation --
4.2. Dynamic SCF with viscoelastic properties --
4.3. Hybrid simulations with particles and fields --
5. Conclusion --
5. Molecular Dynamics in Crystallization of Helical Polymers: Crystal Ordering and Chirality Selection / T. Yamamoto --
1. Introduction --
2. Our Strategies for Simulating Crystallization in Helical Polymers --
3. Molecular Models and Simulation Methods --
3.1. MD simulations --
3.2. MC simulation --
4. Crystallization of the Bare Helix --
4.1. A primary nucleation of a single polymer in vacuo --
4.2. Crystallization of a single polymer on a growth front --
4.3. Order-disorder transition and crystal chirality --
4.4. Development of chiral crystal --
5. Simulations for iPP, a Helical Polymer with Side Groups --
5.1. Collapsing of a single iPP chain in vacuo --
5.2. Crystallization of a single chain with definite chiral recognition --
5.3. Crystallization and polymorph selection. 6. Conclusions --
6. Interplay of Liquid-Liquid Demixing and Polymer Crystallization / W. Hu --
1. Introduction --
2. Theoretical Model --
3. Simulation Techniques --
4. Results and Discussion --
4.1. Liquid-liquid demixing enhanced by crystallizability --
4.2. Crystal nucleation enhanced by prior L-L demixing --
4.3. Crystal nucleation enhanced by prior L-L demixing in the single-chain systems --
5. Perspectives --
7. Elucidation of Single Molecular Observation of a Giant DNA / K. Yoshikawa --
1. Polymer Physics Aspects of DNA Conformation --
2. Manipulation and Measurement DNA Conformation In Vitro --
2.1. Condensing agents --
2.2. Single molecular images --
2.3. Limitation of traditional light scattering --
3. All-or-none Conformation Transition of DNA --
3.1. Discrete conformational transition of DNA --
3.2. Chain stiffness and discrete conformational transition --
4. Dynamics of Conformational Relaxation --
4.1. Time dependent conformational behavior --
4.2. Folding and unfolding kinetics --
5. Conformational Hysteresis. 5.1. Characterization of hysteresis --
5.2. Thermodynamics in conformational hysteresis --
5.3. Hysteresis under mechanical forces --
6. Effect of Charge on DNA Conformation --
6.1. Conditions to induce intramolecular segregation --
6.2. Polyelectrolyte analogy --
6.3. Phase diagram of intermolecular and intramolecular segregation --
7. Temperature Effect of DNA Conformation --
7.1. Temperature induced conformational change --
7.2. Competition of smaller ions on compaction --
8. Applications --
Concluding Remarks --
8. Theoretical Modeling of Hydrogen Bonding in Macro-molecular Solutions: The Combination of Quantum Mechanics and Molecular Mechanics / H. Li --
1. Introduction --
2. Fragmentation-Based QM/MM Simulations --
2.1. Solvent models --
2.2. Energy-based fragmentation QM --
2.3. Fragmentation QM/MM: Basic idea and formalism --
2.4. Fragmentation QM/MM simulations on poly (ethylene oxide) polyethylene --
3. Simulations of Solvated Peptides Using Polarizable Form Field Model --
3.1. Fragmentation-based polarization model. 3.2. Configurations of solvated & alpha;-conotoxin GI and its analogues --
4. Concluding Remarks --
9. Exotic Electrostatics: Unusual Features of Electrostatic Interactions between Macroions / R. Podgornik --
1. Introduction --
2. Scenery --
2.1. Colloids, polymers and membranes: The mesoscopic scale --
2.2. Charges: From industry to biology --
2.3. Theoretical challenge and coarse-grained models --
3. Length Scales in a Classical Charged System --
4. From Mean-Field to Strong Coupling Regime --
4.1. Weak coupling or mean-field regime --
4.2. Strong coupling regime --
5. Interactions between Like-Charged Surfaces --
5.1. WC regime: Repulsion --
5.2. SC regime: Attraction --
6. Counterions with Salt --
6.1. Functional integral formalism --
6.2. Dressed counterions --
6.3. WC dressed counterion theory --
6.4. SC dressed counterion theory --
7. Counterions between Randomly Charged Surfaces --
7.1. General formalism: The replica method --
7.2. Disorder effects in the WC regime --
7.3. Disorder effects in the SC regime. 8. Lessons --
10. Computer Modeling of Liquid Crystals / R. Hashim --
1. Introduction --
1.1. What is a liquid crystal? --
1.2. Theoretical approach to understanding liquid crystals --
2. Introduction to the Computer Simulation --
2.1. Computer simulation techniques --
2.2. Simulation limitations --
3. Liquid Crystal Models --
3.1. The lattice class --
3.2. The Gay-Berne class --
3.3. Full atomistic class --
3.4. Conclusion --
11. Drop Dynamics in Complex Fluids / C. Zhou --
1. Introduction --
2. Partial Coalescence in Polymer Solutions --
2.1. Experimental observations --
2.2. Numerical simulations --
3. Droplet Self-Assembly in Nematic Liquid Crystals --
3.1. Experimental observations --
3.2. Numerical simulations --
4. Summary.
Series Title: Series in soft condensed matter, v. 3.
Responsibility: editors, Wenbing Hu, An-Chang Shi.

Abstract:

Living organisms consist of soft matter. To achieve a better understanding of soft matter, three different approaches have to be integrated: experiment, theory and simulation. This book focuses on  Read more...

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