Multiscale modelling of polymer properties / ed. by Laso M., Perpète E.A. - Amsterdam; Oxford: Elsevier, 2006. - 424 p. - (Computer aided chemical engineering; Vol. 22). - ISSN 1570-794; ISBN-10 0-444-52187-9; ISBN-13 978-0-444-52187-3  Место хранения:   033 | Бурятский научный центр | Улан-Удэ | Центральная научная библиотека

Оглавление / Contents

Preface ......................................................... v Introduction ................................................... ix PART I. Methodological Aspects .................................. 1 1. Calculation of Hartree-Fock energy derivatives in polymers ... 3 Denis Jacquemin, Eric A. Perpète & Bernard Kirtman 2. Advanced Monte Carlo methods for the atomistic simulation of polymers with a linear or non-linear molecular architecture ................................................ 31 Nikos Ch. Karayiannis & Vlasis G. Mavrantzas 3. A method for the systematic estimation of parameters for a stochastic reptation model ................................ 69 Bernardino Pereira Lo, Andrew J. Haslam, Claire S. Adjiman & Manuel Laso 4. Implicit micro-macro methods in viscoelastic flow calculations for polymeric fluids ........................... 85 M. Laso & J. Ramírez 5. Estimation of critical parameters from QM .................. 109 Valérie Wathelet, Marie-Claude André & Michèle Fontaine 6. Micro-macro 3D calculations of viscoelastic flow ........... 123 Jorge Ramírez & Manuel Laso 7. The derivation of size parameters for the SAFT-VR equation of state from quantum mechanical calculations ..... 143 T.J. Sheldon, B. Giner, C.S. Adjiman, A. Galindo, G. Jackson, D. Jacquemin, V. Wathelet & E. A. Perpète 8. Implicit viscoelastic calculations using Brownian configuration fields ....................................... 161 Jorge Ramírez & Manuel Laso PART II. Applications ......................................... 181 1. Monomer solubility and diffusion in confined polyethylene by mapping atomistic trajectories onto the macroscopic diffusion equation ......................................... 183 M. Laso, N. Jimeno & C. Alemán 2. Detailed atomistic simulation of the barrier properties of linear and short-branched polyethylene melts through a hierarchical modeling approach ........................... 201 Patricia Gestoso & Nikos Ch. Karayiannis 3. From polyethylene rheology curves to molecular weight distributions ....................................... 241 Costas Kiparissides, Prokopis Pladis & Øivind Moen 4. Computer aided polymer design using group contribution techniques ................................................. 257 Martin Hostrup, Peter. M. Harper, Øivind Moen, Nuria Muro-Sune, Vipasha Soni, Jens Abildskov & Rafiqul Gani 5. Design of polyolefin reactor mixtures ...................... 301 Andrew J. Haslam, Øivind Moen, Claire S. Adjiman, Amparo Galindo & George Jacksona 6. Atomistic molecular dynamics simulation of short-chain branched polyethylene melts ................................ 333 Nikos Ch. Karayiannis, Vlasis G. Mavrantzas, Dimitrios Mouratides, Elias Chiotellis & Costas Kiparissides 7. Hierarchical approach to flow calculations for polymeric liquid crystals ............................................ 359 M. Laso, L. M. Muneta, M. Miiller, V. Alcazar, F. Chinesta & A. Ammar Subject Index ................................................. 403 Postface ...................................................... 411