RELATIONSHIPS BETWEEN THE MOLECULAR STRUCTURE AND THE MECHANICAL AND PHYSICO-CHEMICAL PROPERTIES OF SEMI-CRYSTALLINE POLYMERS
This PhD project is part of collaboration between the research institute IFP Energies nouvelles, the Laboratory of Chemical Physics at Paris-Sud University, and Materials Design.
The overarching goal of the project is the development and application of a range of materials modeling techniques in order to characterize the main properties of polymeric materials used in different industrial sectors. Specifically, the target materials in this study are semi-crystalline polymers, i.e. polymers that present a self-structuration at the nanometre scale during cooling processes, leading to a physical network between rigid crystalline phases and soft amorphous phases.
The arrangement and characteristics of the different phases of these polymers give to these materials some specific properties, both in terms of structure and of mechanical behaviour or physico-chemical properties. The use of different molecular simulation techniques (mainly molecular dynamics and Monte Carlo) will allow to better characterize, understand and predict the impact of the complex morphology of such material on its properties: mechanical properties and barrier properties (solubility of third molecules as plasticizers, water or gases).
The scientific approach proposed in this work is based on four stages: (1) the construction of different representative samples of these materials and the study of their structural and dynamical properties, (2) the study of the mechanical behaviour of these samples limited to the elastic regime, (3) the study of the permeability of penetrants in these systems, (4) a coupled study of mechanical and barrier properties.
The simulation tools that will be used to perform this study are tools available in the MedeA computational materials simulation environment distributed by Materials Design, for instance the LAMMPS and GIBBS software.
For more information or to submit an application, contact one of the supervisors.
About IFP Energies nouvelles
IFP Energies nouvelles is a French public-sector research, innovation and training center. Its mission is to develop efficient, economical, clean and sustainable technologies in the fields of energy, transport and the environment. For more information, visit www.ifpen.fr.