PhD studentship in MOF structure prediction (now closed)

Ab initio prediction of structures and properties of metal-organic frameworks for sensor applications

We are looking for a candidate to fill a PhD position at the Department of Chemistry, University of Warsaw, Poland. The PhD candidate will be supervised by Dr. Mihails Arhangelskis, becoming a member of a newly established team for computational materials design within the Crystallochemistry laboratory (group leader Prof. Dr. hab. Krzysztof Woźniak). The project financed by National Science Centre (NCN) SONATA grant 2018/31/D/ST5/03619.

The principle aim of the project is the development of reliable methods for the computational design of metal organic frameworks (MOFs), which are highly versatile microporous materials, with applications in gas storage and separation, catalysis, energy storage and sensor devices. The broad range of applications stems from the modular nature of MOFs which are constructed from metal nodes (individual atoms or clusters) interconnected by organic linkers. The large choice of available nodes and linkers leads to essentially infinite number of topologies and, ultimately, properties. The question is, how do we find the right combinations of metals and linkers to build MOFs for specific applications?

Currently, the most common answer is experimental screening, which is not an optimal solution due to high costs and excess chemical waste. Our aim is to optimise the design of new MOFs by utilising computational methods. In a collaboration with Dr. Andrew Morris (University of Birmingham, UK) we have developed a method (1,2) for ab initio crystal structure prediction of MOFs, demonstrating that crystal structure of MOFs can be predicted solely based on the knowledge of chemical structure of nodes and linkers.

The PhD candidate will support the development of our methodology of MOF structure prediction, with the aim of improving accuracy and efficiency of our calculations and targeting the computational design of MOFs for sensor applications. At the same time, experimental synthesis of MOFs will be conducted to verify the correctness of our theoretical predictions, giving the candidate a solid background in both computational and experimental aspects of MOF development. The work will be conducted in collaboration with Dr. Andrew Morris (University of Birmingham, UK) and Prof. Tomislav Friščić (McGill University, Canada)

The candidate will be exposed to state-of-the-art methods of computational materials modelling and structure prediction as well as a diverse range of experimental synthetic and characterisation techniques. In particular, mechanochemical methods will be used to synthesise MOFs (3,4) alongside solution crystallisation. The candidate will also gain experience in high resolution X-ray diffraction measurements and quantum crystallography, dwelling on the state-of-the art instrumental facilities and expertise of the Crystallochemistry laboratory.

Qualifications

We are looking for a person with:
MSc degree in chemistry, materials science or related fields
Experience with quantum chemical calculations
Experience with crystallisation techniques
Ability to measure and process X-ray diffraction data
Good command of spoken and written English

Skills that would be advantageous, but are not required:
Experience with periodic DFT calculations
Knowledge of programming languages, particularly Python
Experience with various solid-state characterisation techniques, e. g. solid-state NMR, UV/Vis and fluorescence measurements, thermal analysis.

Employment conditions

The successful candidate will be temporarily employed by the University of Warsaw, receiving a monthly non-taxed stipend of 4500 PLN (c. a. 1050 EUR) for the whole duration of the project (36 months).

Application procedure

To apply please provide the following documents:

Cover letter highlighting previous research experience and explaining the suitability of the candidate for the advertised position.
Curriculum vitae including a list of publications (if available).
Two reference letters should be sent to marhangelskis@chem.uw.edu.pl by the referees personally.
Signed consent for the processing of personal data by the University of Warsaw (download).

Please email all the documents no later than 15th September 2019 to marhangelskis@chem.uw.edu.pl with a subject “PhD application”. Selected candidates will be informed about the date of the interview by e-mail no later than 10th October 2019. If necessary, interviews may be conducted remotely.

References

1. Darby, J. P.; Arhangelskis, M.; Katsenis, A. D.; Marrett, J. M.; Friščić, T.; Morris, A. J. Ab Initio Prediction of Metal-Organic Framework Structures. ChemRxiv preprint 2019. DOI: 10.26434/chemrxiv.8204159.v2

2. Arhangelskis, M.; Katsenis, A. D.; Morris, A. J.; Friščić, T. Computational Evaluation of Metal Pentazolate Frameworks: Inorganic Analogues of Azolate Metal–Organic Frameworks. Chem. Sci. 2018, 9, 3367–3375. DOI: 10.1039/C7SC05020H

3. Akimbekov, Z.; Katsenis, A. D.; Nagabhushana, G. P.; Ayoub, G.; Arhangelskis, M.; Morris, A. J.; Friščić, T.; Navrotsky, A. Experimental and Theoretical Evaluation of the Stability of True MOF Polymorphs Explains Their Mechanochemical Interconversions. J. Am. Chem. Soc. 2017, 139, 7952–7957. DOI: 10.1021/jacs.7b03144

4. Arhangelskis, M.; Katsenis, A. D.; Novendra, N.; Akimbekov, Z.; Gandrath, D.; Marrett, J. M.; Ayoub, G.; Morris, A. J.; Farha, O. K.; Friščić, T.; Navrotsky, A. Theoretical Prediction and Experimental Evaluation of Topological Landscape and Thermodynamic Stability of a Fluorinated Zeolitic Imidazolate Framework. Chem. Mater. 2019, 31, 3777-3783. DOI: 10.1021/acs.chemmater.9b00994