Multiscale Modeling of Polymer Properties

Modeling in polymeric materials science has experienced a dramatic growth in the last two decades. Advances in modeling methodologies with increasing growth in computational power.
Multiscale Modeling of Polymer Properties assemblies on a multilevel approach to a complex polymeric materials. Contributions from academic and industrial experts are organized in two parts. The book aims at comprehensively assessing the current state of the field, including the strengths and shortcomings.

* Several levels of approximation to the field of polymer modeling; ranging from first-principles to purely macroscopic
* Contributions from both academic and industrial experts with varying fields of expertise
* Assesses current generation of this emerging and rapidly growing field

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 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.