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

Published Dordrecht ; London : Kluwer Academic Publishers, 2005

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Description 1 online resource (xv, 364 pages) : illustrations Series NATO science series. Series II, Mathematics, physics, and chemistry ; v. 177 NATO science series. Series II, Mathematics, physics, and chemistry ; v. 177. Contents Cover -- Table of Contents -- Preface -- 1 Lattice spin models of polymerdispersed liquid crystals -- Introduction -- 1 Polymer-dispersed liquid crystals -- 2 The simulation method -- 3 2H NMR -- 4 External field effects -- 5 Many-droplet sample -- 6 Conclusions -- 2 Nematics with dispersed polymer networks: from lattice spin models to experimental observables -- Introduction -- 1 Aligning ability of the network -- 2 External field-induced switching -- 3 Pretransitional ordering in the isotropic phase -- 4 Conclusions -- 3 Computer simulations of liquid crystal polymers and dendrimers -- Introduction -- 1 Simulation Models -- 2 Hybrid Models -- 3 Side chain liquid crystalline polymers -- 4 Main chain liquid crystalline polymer -- 5 Carbosilane liquid crystalline dendrimers -- 6 Summary -- 4 Monte Carlo simulations of liquids of mesogenic oligomers -- Introduction -- 1Trimers with polymethylene spacers -- 2 Dimers of series I -- Conclusions -- 5 Molecular arrangements in polymer-nanofiller systems -- Introduction -- 1 Simulations of dense systems -- 2 Simulations of phantom chains -- 3 Conclusions -- 6 Dissipative particle dynamics approach to nematic polymers -- Introduction -- 1 Dissipative Particle Dynamics -- 2 Methodology -- 3 Standard semi-rigid segments -- 4 An alternative approach -- 5 Summary -- 7 Some things we can learn from chemically realistic polymer melt simulations -- Introduction -- 1 Quantitative Comparison to Experiment -- 2 Changing the model Hamiltonian -- 3 Summary -- 8 Monte Carlo simulations of semi-flexible polymers -- Introduction -- 1 State Diagram of a Semi-flexible Chain -- 2 Solutions of Semi-flexible Chains -- 3 Summary -- 9 Macromolecular mobility and internal viscosity. The role of stereoregularity -- Introduction -- 1 Internal viscosity -- 2 Recent experimental investigations -- 3 Steric hindrance to rotational propagation -- 4 Some concluding remarks on internal viscosity and steric rotational hindrance -- 10 Protein adsorption on a hydrophobic graphite surface -- Introduction -- 1 Short background of theoretical and simulation methods -- 2 Simulations details -- 3 Initial adsorption stage in the dielectric medium -- 4 Final adsorption stage by molecular dynamics in the dielectric medium -- 5 Kinetics of surface spreading -- 6 Hydration of the adsorbed protein fragments -- 7 Conclusions and outlook to future work -- 11 Multiscale simulation of liquid crystals -- Introduction -- 1 A multiscale model for LC-based sensors -- 2 Clusters of particles -- 3 Ordering kinetics in a LC-based biosensor -- 4 Conclusion -- 12 Polymer chains and networks in narrow slits -- Introduction -- 1 Compressed polymer networks -- 2 Polymer-mediated adhesion -- 3 Conclusions -- 13 Rotations and deformation of Polymer molecules in solutions subjected to a shear flow -- Introduction -- 1 Angular Velocity and Deformation -- 2 A Simple Model -- 3 Rotation and Deformation -- 4 Shear-Induced Chaotic Behavior and Periodic Orbits -- 5 Other Thermostats -- 6 Concluding Remarks -- 14 Summary Liquid crystals, polymers and polymer liquid crystals are soft condensed matter systems of major technological and scientific interest. An understanding of the macroscopic properties of these complex systems and of their many and interesting peculiarities at the molecular level can nowadays only be attained using computer simulations and statistical mechanical theories. Both in the Liquid Crystal and Polymer fields a considerable amount of simulation work has been done in the last few years with various classes of models at different special resolutions, ranging from atomistic to molecular and coarse-grained lattice models. Each of the two fields has developed its own set of tools and specialized procedures and the book aims to provide a state of the art review of the computer simulation studies of polymers and liquid crystals. This is of great importance in view of a potential cross-fertilization between these connected areas which is particularly apparent for a number of experimental systems like, e.g. polymer liquid crystals and anisotropic gels where the different fields necessarily merge. An effort has been made to assess the possibilities of a coherent description of the themes that have developed independently, and to compare and extend the theoretical and computational techniques put forward in the different areas Analysis Computer simulations Bibliography Includes bibliographical references and index Notes Print version record Subject Liquid crystals -- Computer simulation -- Congresses Polymer liquid crystals -- Computer simulation -- Congresses SCIENCE -- Physics -- General. SCIENCE -- Mechanics -- General. SCIENCE -- Energy. Polymer liquid crystals -- Computer simulation. Liquid crystals -- Computer simulation. Physique. Genre/Form proceedings (reports) Conference papers and proceedings Conference papers and proceedings. Actes de congrès. Form Electronic book Author Pasini, Paolo Žumer, Slobodan Zannoni, Claudio ISBN 9781402027604 1402027605 9781402027581 1402027583 1402027591 9781402027598 6610263639 9786610263639

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