Multiscale modelling of polymer properties /

Modelling in polymer materials science has experienced a dramatic growth in the last two decades. Advances in modeling methodologies together with rapid growth in computational power have made it possible to address increasingly complex questions both of a fundamental and of a more applied nature. M...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Laso, M. (Manuel), Perp�ete, E. A. (Eric A.)
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Amsterdam ; Oxford : Elsevier, �2006.
Colección:Computer-aided chemical engineering ; 22.
Temas:
Polymers > Mathematical models.
Polym�eres > Mod�eles math�ematiques.
Polymers > Mathematical models
Acceso en línea:Texto completo
Texto completo
Tabla de Contenidos:
  • 1. Part I: Methodological Aspects
  • 1. Calculation of Hartree-Fock energy derivatives in polymers.
  • 2. Advanced Monte Carlo methods for the atomistic simulation of polymers with a linear or non-linear molecular architecture.
  • 3. A method for the systematic estimation of parameters for a stochastic reptation model.
  • 4. Implicit micro-macro methods in viscoelastic flow calculations for polymeric fluids.
  • 5. Estimation of critical parameters from QM.
  • 6. Micro-macro 3D calculations of viscoelastic flow.
  • 7. The derivation of size parameters for the SAFT-VR equation of state from quantum mechanical calculations.
  • 8. Implicit Viscoelastic calculations using Brownian configuration fields
  • 2. Part II: Applications
  • 1. Monomer solubility and diffusion in confined polyethylene by mapping atomistic trajectories onto the macroscopic diffusion equation.
  • 2. Detailed atomistic simulation of the barrier properties of linear and short-branched polyethylene melts through a hierarchical modeling approach.
  • 3. From polyethylene rheology curves to molecular weight distributions.
  • 4. Computer aided polymer design using group contribution techniques.
  • 5. Design of polyolefin reactor mixtures.
  • 6. Atomistic molecular dynamics simulation of short-chain branched polyethylene melts.
  • 7. Hierarchical approach to flow calculations for polymeric liquid crystals.

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