Job announcements relevant to people interested in electronic structure calculations…
Due to the large number of posts recently, there is currently a delay of several weeks between posts being submitted and the corresponding emails being distributed to all users. Please bear with us while we try to improve this. In the meantime – and until this notice is removed – it would assist us considerably if you could submit only important and/or urgent posts and thus help to reduce the size of the mail queue. Under no circumstances should you resend posts multiple times when you find the emails are not distributed immediately.
In light of the Russian military offensive in Ukraine, we request that announcements relating to events, jobs and other activities associated with institutions supported by the Russian and Belarusian states are not posted to the Psi-k forum.
Computational exploration of MOFs for the Captur ... (No replies)
Back to Job listings...
Open Postdoctoral Position
“Computational exploration of MOFs for the Capture of Toxic Molecules”
Position for 1 or 2 years - Starting Date: To be discussed
The crystalline porous hybrid solids known as Metal-Organic Frameworks (MOFs) have emerged over the last 5 years as promising candidates for the capture/degradation of a series of Chemical Warfare agents (CWAs) including sarin, soman and VX among others. High-Throughput computational studies have been reported allowing the identification of a few MOF candidates with optimal performances for the capture of single CWA molecules. Our group also participated to this computational effort with the identification of Zr- and Ti-MOFs with predicted high affinity and large uptake for a series of CWAs. The objective of this project is to extend this study by considering the best MOFs identified so far and predict their selective CWA adsorption performances with respect to two contaminants e.g. water and hydrocarbons. A special attention will be also paid on the competitive adsorption of diverse CWA molecules. These simulations using force field Monte Carlo techniques will be also applied to CWA simulants. The second objective of this project will be to rationalize the resulting database using Machine Learning technique in order to establish structure/performance relationships and anticipate materials with even improved performances. These simulations will guide the experimental work that will be performed in collaboration. The application of a similar strategy will be equally applied to Toxic Industrial Compounds.
Potential candidate should have a background in forcefield-based simulations including Monte Carlo or/and in Machine Learning techniques.
Contact : Prof. G. Maurin, Institut Charles Gerhardt UMR CNRS 5253, Université Montpellier, France, email :[email protected], tel +33 4 67 14 33 07, website: https://www.icgm.fr/damp-production-scientifique/publications