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PostDoc position on ab initio and force field mo ... (No replies)
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ABOUT GHENT UNIVERSITY
Ghent University is a world of its own. Employing more than 8,000 people, it is actively involved in education and research, management and administration, as well as technical and social service provision on a daily basis. It is one of the largest, most exciting employers in the area and offers great career opportunities. With its 11 faculties and more than 80 departments offering state-of-the-art study programmes grounded in research in a wide range of academic fields, Ghent University is a logical choice for its staff and students.
YOUR TASKS
The multidisciplinary Center for Molecular Modeling (CMM, http://molmod.ugent.be) is looking for a highly motivated post-doctoral researcher to perform state-of-the-art research in the field of advanced molecular simulations of guest-loaded nanoporous materials in the context of hybrid membrane technology for more efficient C2 and C3 separations. The prospective postdoc will work in the research unit of Prof. Van Speybroeck and Vanduyfhuys.
The research is situated within the framework of a CO2 Moonshot project entitled ‘Moonrise’ in collaboration with partners from KULeuven, VUB and an industrial advisory board. The general aim of Moonrise is to create an energy-efficient alternative for cryogenic distillation in the production of C2 and C3 base chemicals by developing membranes for C2 and C3 olefin/paraffin separations. In addition, a membrane-based separation of these olefins from N2 will be targeted to drastically reduce olefin losses via flaring. Three different membrane types will be developed: polymer-only, mixed matrix membranes (MMMs) and metal-organic frameworks (MOF)-only. Through collaboration within a highly complementary consortium, this project joins various fields of expertise: membrane development, MOF-film preparation, diffusion and sorption studies, and molecular modelling. The CMM participates in the project as modeling partner with various research positions, who will study the modeling of diffusion/sorption properties will steer the material selection and optimization, while additionally helping to fundamentally understand the performances of the prepared membranes.
Molecular simulations have become an indispensable tool for the development of new application-oriented materials as they start from the interactions at a molecular scale and allow to efficiently compute thermodynamic equilibrium properties such adsorption isotherms as well as dynamic properties such as diffusion constants. In order to perform such simulations, an appropriate level of theory is required to describe the inter- and intramolecular interactions. On the one hand, a full quantum mechanical description is very accurate but not always feasible for large systems. On the other hand, force fields can provide the desired trade-off between accuracy and computational feasibility, provided they are well parameterized. Within this project both routes will be explored. Various static quantum calculations will be performed using density functional theory, post HF and/or the random phase approximation to get accurate estimates of the adsorption affinity of various sorbates in MOFs and polymer materials. Furthermore, new force fields will be developed to accurately describe the relevant host-sorbate interactions using existing in-house methodologies. As such, we aim to complement experimental characterization performed by our experimental partners to rationalize why certain materials subject in the Moonrise project perform well under a given set of conditions and guide the synthesis of new high-performance materials.
The prospective candidate will join a strongly connected research team and benefit from the experience present in the Center for Molecular Modeling (CMM), specifically on performing high-level quantum mechanical calculations as well as on force field development. He/she will collaborate with national and international academic partners and take an active role in the frequent meetings of the Moonshot project. The candidate can also take an active role in guiding PhD students working within this project. The CMM, headed by Prof. Van Speybroeck, is a multidisciplinary research center, which groups about 40 researchers of the faculties of Science and Engineering and Architecture with molecular modeling interests. The CMM aims to model molecules, materials and processes at the nanoscale by bringing together physicists, chemists, (bio-)engineers and stimulating collaborations across disciplines. Within the CMM collaborative research between researchers with various backgrounds and from various departments is pursued. This multidisciplinary collaborative mission is the DNA of the CMM and key to achieve scientific excellence in the field of molecular modeling.
WHAT WE ARE LOOKING FOR
You are highly motivated to be an independent researcher and to contribute to important societal problems related to e.g. clean energy production, non-fossil based production of chemicals and/or the design of materials for the next generation energy carriers.
WHAT WE CAN OFFER YOU
We offer you a contract of indefinite duration with a maximum term of 2 years.
INTERESTED?
Apply online through the UGent e-recruitment system before the application deadline (see above). We do not accept late applications or applications that are not submitted through the online system.
Your application must include the following documents:
Note that the maximum file size for each field is 10 MB.
As Ghent University maintains an equal opportunities and diversity policy, everyone is encouraged to apply for this position.
MORE INFORMATION
All information about this vacancy and the application procedure can be found on the website of the Center for Molecular Modeling: PostDoc position on ab initio and force field modeling of C2/C3 species in nanostructured materials for separation | Center for Molecular Modeling (ugent.be)
For more information about this vacancy, please contact us at [email protected].
Important: do NOT send your application by email, but apply online.