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Multilevel approach to prediction of polymer properties

Description of the result
The result is a general methodology to predict values of macroscopic properties of polymeric systems starting from lower level descriptions of the material. It can been applied to span two or more different levels depending on the property under consideration and under the calculation techniques available.

In the course of the project its applicability to the following properties (among others) has been demonstrated:
- Prediction of complexation energy / time of dye molecules to high polymers (polyamides), spanning quantum chemical and atomistic modelling methods.

- Prediction of linear elastic properties of polymers (polyethylene), spanning Monte Carlo for structure generation and Molecular Dynamics for calculation of Lamé constants

- Prediction of solubility of small molecules in polymeric matrices of varying molecular architecture, spanning Gibbs ensemble simulation at the atomistic level and group contribution techniques.

- Prediction of diffusivity of small molecules in polymeric matrices of varying molecular architecture, spanning Transition State Theory for penetrant jumps between available sites and group contribution techniques.

- Prediction of mechanical properties for anisotropic polymers (as oriented by processing), spanning GENERIC-Monte Carlo for structure generation under an externally imposed deformation velocity field and Molecular Dynamics for elastic moduli.

Quantified data on the result and visibility for the general public
The result has an impact on the general public through the possibility to tailor the molecular architecture of polymers and their additives to specific applications, resulting in improved materials and products in the areas of textiles, piping for communication lines and energy distribution, packaging materials, etc.

Further collaboration, dissemination and use of the result
Collaboration is foreseen with
- Large polymer producers, mainly interested in raw polymer improvement through control of the molecular architecture.

- Small and medium enterprises of the polymer processing industrial sector, mainly interested in processability and optimization of properties of the final (processed) product.

Regarding dissemination, results will be published in several top-level scientific journals in the field of polymer and materials science (e.g. Macromolecules, Journal of non-Newtonian Fluid Mechanics, Polymer, Modeling and Simulation in Materials Science and Engineering).

Informations connexes

Reported by

Universidad Politecnica de Madrid
Jose Gutierrez Abascal, 2
28006 Madrid
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