Multiscale Modelling of Polymer Properties: Computer Aided Chemical Engineering, cartea 22
Editat de E. Perpète, Manuel Lasoen Limba Engleză Hardback – 11 oct 2006
* Several levels of approximation to the field of polymer modelling; ranging from first-principles to purely macroscopic * Contributions from both academic and industrial experts with varying fields of expertise* Assesses current state of this emerging and rapidly growing field
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Specificații
ISBN-13: 9780444521873
ISBN-10: 0444521879
Pagini: 424
Dimensiuni: 165 x 240 x 22 mm
Greutate: 0.9 kg
Editura: ELSEVIER SCIENCE
Seria Computer Aided Chemical Engineering
ISBN-10: 0444521879
Pagini: 424
Dimensiuni: 165 x 240 x 22 mm
Greutate: 0.9 kg
Editura: ELSEVIER SCIENCE
Seria Computer Aided Chemical Engineering
Public țintă
For researchers and students learning the fundamentals of polymer modeling, practitioners and research staff in materials-related industriesCuprins
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.
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.