Applied Research

Applied research in our group aims to the development of efficient, fully validated software codes that can be used for the prediction of physical properties that include thermodynamic, transport, mechanical and phase equilibria, over a wide range of conditions.

Consortium on Physical Properties for Process and Product Design (C4PD)

C4PD coordinated by Scienomics SARL, a Paris based scientific software company, will develop and implement state-of-the art predictive physical property models together with molecular simulation methods developed recently for the same
purpose. These developments will be in Scienomics' Materials And Processes Simulations platform (MAPS).  Our group has a technical advising role in C4PD.  In particular, research and development focuses on:

• Physical property models.  Emphasis is given to accurate statistical mechanics-based models for complex fluids such as polymer, ionic liquids, electrolytes, pharmaceuticals, etc.
  
• Molecular simulation protocols. Molecular simulation is used reliably today to generate accurate predictions of physical properties for pure compounds and mixtures.  In this respect, the predictions are used to tune  the physical property model parameters.
• Extensive databases for pure component and mixture parameters for the physical property models.
  
• QSPR models for the generation of model parameters for new compounds.
  

More information on C4PD can be found here.