Pre-doctoral position: Developing in-silico tools to describe and predict affinity separation of ...

June 29 2017
Position Type
Full Time
Organization Type

VITO is a leading European independent research and technology organisation in the areas of cleantech and sustainable development, elaborating solutions for the large societal challenges of today.

A team of approximately 700 enthusiastic employees works on innovative research programmes within our 5 themes Energy, Chemistry, Materials, Landuse and Health. By doing this, they are contributing to the achievement of sustainable technological solutions in projects for clients (industry and governments).

If you would like to join and strengthen our VITO team as a researcher please consult our PhD/ Postdoc position currently available.

As up to 90% of chemical production processes contain a separation procedure, these separations account for 40 to 70% of the global capital and operational costs incurred by the process industry. There exists a clear need for the development of cost efficient separation techniques. Intensifying chemical/biochemical separation processes will have a huge impact on cost and energy savings leading ultimately to greener manufacturing.

Recently Vito and UAntwerpen developed a new ceramic functionalization methodology, FunMemTM, that can be applied to metal oxide based ceramic membranes known for their excellent structural, thermal, physical and chemical stability explaining their broad organic solvent stability. The innovative Grignard grafting method of VITO/UA provides a stable hybrid organic-inorganic material, and allows a broad range of functionalities next to hydrophobisation.

These membranes can lead to affinity-based separations governed by the affinity of the functional groups. Particularly, molecules with very similar size can be separated based on their membrane-molecule affinity difference, and preferential transport (i.e. negative retentions) is observed for molecules with a specifically high solute-membrane affinity in organic solvent nanofiltration.

The cheminformatics team of ICOA, CNRS-Univ Orléans led by Pr. Pascal Bonnet develops and applies in silico tools to understand molecular systems and interactions involved in several areas. The research of ICOA/VITO in this project, will aim at understanding the fine interplay between solute, solvent and surface at the atomistic level by developing modelling tools. Understanding the interaction of organically modified metal oxides with the environment is key to develop predictive models that could be implemented during the design of tailor-made ceramic membranes for specific processes.

The PhD candidate will develop in silico tools to analyse and understand on a molecular basis the flow mechanism of solutes through the functionalized ceramic membrane. By using statistical models and molecular dynamics simulations, the candidate will determine which descriptors and parameters are the most relevant for affinity separation using membrane nanofiltration. Understanding, quantifying and predicting interactions makes a direct contribution to further understand and control the performance of these materials that will be used in membrane-assisted process intensification.

This job comes from a partnership with Science Magazine and Euraxess