Computer simulations of liquid crystals and polymers : [proceedings of the NATO Advanced Research Workshop on Computational Methods for Polymers and Liquid Crystalline Polymers, Erice, Italy, 16-22 July 2003

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. Lattice Spin Models of Polymer- Dispersed Liquid Crystals....Pages 1-25 Nematics with Dispersed Polymer Networks: From Lattice Spin Models to Experimental Observables....Pages 27-55 Computer Simulations of Liquid Crystal Polymers and Dendrimers....Pages 57-81 Monte Carlo Simulations of Liquids of Mesogenic Oligomers....Pages 83-108 Molecular Arrangements in Polymer-Nanofiller Systems....Pages 109-133 Dissipative Particle Dynamics Approach to Nematic Polymers....Pages 135-147 Some Things We Can Learn from Chemically Realistic Polymer Melt Simulations....Pages 149-170 Monte Carlo Simulations of Semi-Flexible Polymers....Pages 171-190 Macromolecular Mobility and Internal Viscosity. The Role of Stereoregularity....Pages 191-201 Protein Adsorption on a Hydrophobic Graphite Surface....Pages 203-219 Multiscale Simulation of Liquid Crystals....Pages 221-247 Polymer Chains and Networks in Narrow Slits....Pages 249-268 Rotation and Deformation of Polymer Molecules in Solutions Subjected to a Shear Flow....Pages 269-293 Regular and Chaotic Rheological Behavior of Tumbling Polymeric Liquid Crystals....Pages 295-333 Parallel Computer Simulation Techniques for the Study of Macromolecules....Pages 335-359 Lattice spin systems are the simplest models used for the investigation of liquid crystals by means of computer simulations [1] and were introduced in this field by Lebwohl and Lasher (LL) [2]. Edited By Paolo Pasini, Claudio Zannoni, Slobodan Žumer.