Computer simulations of liquid crystals and polymers

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Computer simulations of liquid crystals and polymers / edited by Paolo Pasini, Claudio Zannoni and Slobodan Žumer

資料種別:

図書

出版情報:

Dordrecht ; Boston : Kluwer Academic Publishers, c2005

形態:

xv, 364 p. ; 25 cm

シリーズ名:

NATO science series ; Series II . Mathematics, physics, and chemistry ; v. 177 <BA40559140>

著者名:

ISBN:

9781402027581 [1402027583] (: hbk)
9781402027598 [1402027591] (: pbk)

書誌ID:

BA71807509

子書誌情報

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注記:

"Proceedings of the NATO Advanced Research Workshop on Computational Methods for Polymers and Liquid Crystalline Polymers Erice, Italy, 16-22 July, 2003"--T.p. verso
Includes bibliographical references and index

言語:

英語

目次情報:

Lattice spin Models of polymer-dispersed liquid crystals / C.Chiccoli et al.1：

Introduction

Polymer-dispersed liquid crystals

The simulation method / 2：

The PDLC simulation model / 2.1：

Molecular ordering / 2.2：

H NMR / 3.2：

Orientational fluctuations / 3.1：

Translational diffusion

External field effects / 4：

Radial droplet / 4.1：

Bipolar droplet / 4.2：

Many-droplet sample / 5：

Conclusions / 6：

Nematics with dispersed polymer networks: from lattice spin models to experimental observables

Aligning ability of the network

Planar anchoring / 1.1：

Homeotropic anchoring: topological defects / 1.2：

2 H NMR spectra / 1.3：

External field-induced switching

Regular fiber array

Irregular fiber array

Experimental observables and network irregularity / 2.3：

Pretransitional ordering in the isotropic phase / 3：

Computer simulations of liquid crystal polymers and dendrimers / M.R..Wilson et al. Introduction

Simulation Models

Atomistic Models

Simplified models for polymers and liquid crystals

Hybrid Models

Side chain liquid crystalline polymers

Main chain liquid crystalline polymery

Carbosilane liquid crystalline dendrimers

Hybrid Gay-Berne/Lennard-Jones model / 5.1：

Coarse-grained model / 5.2：

Summary

Monte Carlo simulations of liquids of mesogenic oligomers / Michelle and Manuela Vacatello

Trimers with polymethylene spacers

Models and methods

Thermal behaviour

Orientational order in the nematic liquids

Conformational changes at the nematic/isotropic transition / 1.4：

Dimers of series I

Molecular arrangements in polymer-nanofiller systems

Simulations of dense systems

The filler/polymer interface

Chain conformation

Predicting the molecular arrangements / 1.4Molecular arrangements：

Simulations of phantom chains

Dissipative particle dynamics approach to nematic polymers / A.Polimeno et al. Introduction

Dissipative Particle Dynamics

Methodology, 3.Standard semi-rigid segments

An alternative approach

Some things we can learn from chemically realistic polymer melt simulations / W. Paul et al. Introduction7：

Quantitative Comparison to Experiment

NMR Experiments

Neutron Scattering Experiments

Dielectric Relaxation Experiments

Changing the model Hamiltonian

Monte Carlo simulations of semi-flexible polymers / W. Paul et al8：

State Diagram of a Semi-flexible Chain

Mean Field Scaling Theory

State Diagram

Solutions of Semi-flexible Chains

Macromolecular mobility and internal viscosity. The role of stereoregularity / G. Allegra ; S. Br++ckner9：

Internal viscosity

Recent experimental investigations

Steric hindrance to rotational propagation

Isotactic Polystyrene (i-PS)

Syndiotactic Polystyrene (s-PS)

Some concluding remarks on internal viscosity and steric rotational hindrance

Protein adsorption on a hydrophobic graphite surface / G. Raffaini ; F. Ganazzoli. Introduction10：

Short background of theoretical and simulation methods

Simulations details

Initial adsorption stage in the dielectric medium

Final adsorption stage by molecular dynamics in the dielectric medium

Kinetics of surface spreading

Hydration of the adsorbed protein fragments

Conclusions and outlook to future work

Multiscale simulation of liquid crystals / O.Guzman et al. Introduction11：

A multiscale model for LC-based sensors

Molecular simulations

Dynamic Field Theory

Clusters of particles

Mapping of simulation and field theory length scales

Sphere/substrate interactions

Two particle systems

Ordering kinetics in a LC-based biosensor

Conclusion

Polymer chains and networks in narrow slits / G. Allegra et al. Introduction 1. Compressed polymer networks,1.1A Gaussian chain in a harmonic potential12：

Lattice spin Models of polymer-dispersed liquid crystals / C.Chiccoli et al.1：

Introduction

Polymer-dispersed liquid crystals

The simulation method / 2：

The PDLC simulation model / 2.1：

Molecular ordering / 2.2：

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