Atomistic Simulations of Multi-Phase Systems

April 13, 2015

This seminar is for industry specialists with its main focus on fluids, soft matter, porous materials and interfaces. We will share state-of-the-art studies in computational predictions of materials properties and process parameters for industrial applications such as oil & gas / refining, chemicals and biofuels.


May 22, 2015 - Maison de la Chimie

28 rue Saint-Dominique, 75007 Paris



Chemical engineers and applied researchers looking to accelerate R&D efforts by using molecular modeling to complement experimental studies and foster a deeper understanding of materials and fluid characteristics.

No background in molecular modeling theory or high performance computing is required, but basic notions of physical chemistry and the use of personal computers is useful.



  • Overview of the MedeA Environment

  • The molecular structure of kerogen and asphaltenes: A way to understand the production and coversion of hydrocarbon resources
    Philippe Ungerer

  • Industrial adsorbents and membranes for separations and purification
    Marianna Yiannourakou

  • Characterization of transport processes in shale gas and shale oil production: From atomic scale to reservoir simulators
    Julien Collel - Total / LCFR - University of Pau / CNRS

  • High throughput prediction of properties of chemicals from molecular modeling
    Xavier Rozanska

  • Fluid phase equilibria and interfaces for enhanced oil recovery: Surfactants, polymer solutions, miscible gas injection
    Marianna Yiannourakou

  • New energy technologies: biomass to liquids, biofuels, hydrogen production and storage
    Philippe Ungerer

  • Surface properties of natural minerals and synthetic oxides for applications in heterogeneous catalysis
    Xavier Rozanska

  • High performance materials science: Synthesis and outlook
    Erich Wimmer

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