Computer Simulations of Liquid Crystals and Polymers

Computer Simulations of Liquid Crystals and Polymers

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.

Main description:
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.

Table of contents:
From the contents: Lattice spin Models of polymer-dispersed liquid crystals; C. Chiccoli et al.- Nematics with dispersed polymer networks: from lattice spin models to experimental observables; C. Chiccoli et al.- Computer simulations of liquid crystal polymers and dendrimers; M.R..Wilson et al.- Monte Carlo simulations of liquids of mesogenic oligomers; M. and M. Vacatello.- Molecular arrangements in polymer-nanofiller systems; M. and M.Vacatello.- Dissipative particle dynamics approach to nematic polymers; A. Polimeno et al.- Some things we can learn from chemically realistic polymer melt simulations; W. Paul et al.- Monte Carlo simulations of semi-flexible polymers; W. Paul et al.- Macromolecular mobility and internal viscosity. The role of stereoregularity; G. Allegra and S. Brückner.- Protein adsorption on a hydrophobic graphite surface; G. Raffaini and F. Ganazzoli.- Multiscale simulation of liquid crystals; O. Guzman et al.- Polymer chains and networks in narrow slits; G. Allegra et al.- Rotation and deformation of polymer molecules in solutions subjected to a shear flow; S. Hess and G.P. Morriss.- Regular and chaotic rheological behavior of tumbling polymeric liquid crystals; S. Hess and G.P. Morriss.- Parallel computer simulation techniques for the study of macromolecules; M.R. Wilson and J.M. Ilnytskyi .- Index.

---

Paolo Pasini, Istituto Nazionale di Fisica Nucleare, Bologna, Italy / Claudio Zannoni, Universita di Bologna, Italy / Slobodan Žumer, University of Ljubljana, Slovenia

Inhaltsangabe

From the contents:

- Lattice spin Models of polymer-dispersed liquid crystals; C. Chiccoli et al.

- Nematics with dispersed polymer networks: from lattice spin models to experimental observables; C. Chiccoli et al.

- Computer simulations of liquid crystal polymers and dendrimers; M.R..Wilson et al.

- Monte Carlo simulations of liquids of mesogenic oligomers; M. and M. Vacatello

- Molecular arrangements in polymer-nanofiller systems; M. and M.Vacatello

- Dissipative particle dynamics approach to nematic polymers; A. Polimeno et al.

- Some things we can learn from chemically realistic polymer melt simulations; W. Paul et al.

- Monte Carlo simulations of semi-flexible polymers; W. Paul et al.

- Macromolecular mobility and internal viscosity. The role of stereoregularity; G. Allegra and S. Brückner

- Protein adsorption on a hydrophobic graphite surface; G. Raffaini and F. Ganazzoli

- Multiscale simulation of liquid crystals; O. Guzman et al.

- Polymer chains and networks in narrow slits; G. Allegra et al.

- Rotation and deformation of polymer molecules in solutions subjected to a shear flow; S. Hess and G.P. Morriss

- Regular and chaotic rheological behavior of tumbling polymeric liquid crystals; S. Hess and G.P. Morriss

- Parallel computer simulation techniques for the study of macromolecules; M.R. Wilson and J.M. Ilnytskyi

- Index