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Molecular-Based Approach to the Simulation of Polymer Fluid Flows in Processing Operations

Objective



Objectives and content

Both petrochemical and polymer-processing companies have a great need for quantitative design tools. While offering a wide range of capabilities, current design tools are unable to take into account the effect of molecular architecture of the polymeric fluid on its processability and performance. As a consequence, the design of polymer processing equipment and product quality optimization demand on-line trial and error, time-consuming procedures.

In this project, a novel design approach (design tool) for polymer fluid processing will be developed that will allow prediction of:

- theological behaviour of polymeric fluids based on their molecular architecture
- the resulting microstructure of finished products and its effect on macroscopic properties such as mechanical properties, transport properties, interfacial properties, etc.

This project will incorporate state-of-the-art finite-element techniques coupled
- to stochastic methods and
- to traditional constitutive equations for the calculation of stresses and for the description of the polymeric fluid. The link to the molecular architecture of the polymer will be established via atomistic simulations. In order to be able to deal with problems of industrial relevance, a major effort will be put in the development of efficient numerical techniques and in the implementation on modern computer architectures (massively parallel and vector-parallel).

The new design tools will be validated for state-of-the-art polyolefins and for sedimentation in viscoelastic fluids.

The consortium comprises the research departments of two large petrochemical companies with a strong involvement in the polyolefin market (Dow, REPSOL), the research department of a company in oil exploration and production (Shell) and one SME (Argo) with first-rate industrial facilities. The university partners bring multidisciplinary and complementary skills on non-Newtonian flow calculations (U.C. Louvain-la-Neuve, T.U. Delft), on stochastic methods and kinetic theory (ETH Zürich, T.U. Delft), on micro/macro methods (ETSII Madrid) and on atomistic modelling (ICE/HT -FORTH Patras).

Funding Scheme

CSC - Cost-sharing contracts

Coordinator

UNIVERSIDAD POLITECNICA DE MADRID
Address
2,C/ Jose Gutierrez Abascal 2
28006 Madrid
Spain

Participants (8)

Argo
Greece
Address
1St Km. Koropi-varis
19400 Koropi
DOW Benelux NV
Netherlands
Address
5,Herbert Dowweg
4530 AA Terneuzen
Foundation for Research and Technology-Hellas
Greece
Address
Stadiou 18, Platani
26500 Patras
Repsol Petróleo SA
Spain
Address
183,Embajadores
28045 Madrid
SWISS FEDERAL INSTITUTE OF TECHNOLOGY ZUERICH
Switzerland
Address
6,Universitaetstrasse 6
8092 Zurich
Shell Research BV
Netherlands
Address
8,Volmerlaan
2288 GD Rijswijk
Technische Universiteit Delft
Netherlands
Address
2,Mekelweg 2
2628 CD Delft
Université Catholique de Louvain
Belgium
Address
4-6,Avenue G. Lemaître 4-6
1348 Louvain-la-neuve