Multiscale modelling of polymer properties. (2006)

• Record Type: Book
• Further Information: Note: Edited by M. Laso and E.A. Perpète.
• Other Names: Laso, M (Manuel); Perpète, E. A (Eric A.)
• Contents: 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.
• Publisher Details: Place of publication not identified : Elsevier Science
• Publication Date: 2006
• Extent: 1 online resource (424 pages)
• Subjects: 547.7015118; Polymers -- Mathematical models
• Languages: English
• ISBNs: 9780080466736; 0080466737
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.