PhD student quantum mechanical modelling of polymers

Background
The UHasselt-IMO expertise group QuATOMs focusses on the quantum mechanical modelling and characterisation of materials (solids, surfaces & molecules). Within the context of biobased and circular materials design, lignin — the second most abundant biopolymer after cellulose — is a promising and challenging candidate source material. Although lignin has been studied experimentally for some time, structural knowledge has remained limited: the three most common monomers are known, but the large scale structure remains a mystery. This is due to the polydisperse nature and the heavy dependence on the used feedstock. As such, experimental characterisation only provides statistical knowledge, leading to poor reproducibility in the use of lignin as a source for industrial polymer synthesis. We therefore propose a bottom-up systematic approach starting from monomers to determine the atomic scale structure-property relations by means of high-throughput quantum chemical modelling. This to provide a guide for the creation of additive models for real experimental lignin samples. These are considered as mixtures of units forming polymers and mixtures of polymers forming polydisperse samples. This theoretical work will be performed in collaboration with experimental partners, directed at validation and corroboration of the models.
The QuATOMs group is therefore looking for applicants (m/f/x) with a strong interest in quantum chemical modelling of materials, an affinity for computational research, and motivated to unravel the fundamental structure of polymers, in close collaboration with experimental partners involved in lignin research.

Job content
You will conduct research within the QuATOMs group, collaborating with national and international experimental partners, write and publish scientific articles, develop software and scripts, actively participate in international and national congresses and workshops, and develop your soft- and technical skills via international research stays and (doctoral school) training courses, with the aim of writing a doctoral dissertation.
You will get the opportunity to build expertise in Density Functional Theory modelling, Molecular Modelling, and (some) Machine Learning. Your research concerns the topic: QuantumLignin: Elucidating the interactions of lignin building blocks with their environment for the creation of additive models by means of quantum mechanical modelling.

As a PhD applicant, you have a strong background and/or interest in the following fields: materials physics/chemistry, computational modelling, quantum chemistry/physics. A combination of skills related to several of these fields will be considered as an advantage, though is not strictly required.

You are part of a large, interdisciplinary institute with a broad international and national network. You participate in the Doctoral School of Sciences & Technology. You will also have some limited teaching tasks in the chemistry and/or materiomics programs.

Profile

• Master in Chemistry, Physics, Materiomics, Biochemistry (or equivalent)
  Final-year students are (likewise) encouraged to apply.
• Knowledge in at least two of the following topics: materials chemistry/physics, computational modelling, quantum chemistry/physics. Knowledge of polymer chemistry is an added value (but not a strict requirement).
• Knowledge of on or more of the following programming/scripting languages is an added value: Fortran, C++, Pascal, python, bash.
• Experience with quantum chemical software (e.g., VASP, Gaussian, …) is an added value.
• You have proven expertise in literature reviewing, scientific writing, and presenting research to an expert audience.
• You strive for quality, and work organised and precise.
• You take responsibility of the precise and structured performance simulations and code development, data processing and management.
• You are fluent in written and oral communication in English.
• You can work autonomously as well as in a team.

Offer
You will be appointed and paid as PhD student.
We offer you a 2-year appointment, which will be extended by 2 years after positive evaluation.

Selection procedure
You can only apply online up to and including 21 August 2024.
The selection procedure consists of a preselection based on application file and an interview.
Interviews take place during the first week of September 2024.

Further information
Prof. dr. dr. Danny VANPOUCKE, +32-11-268222, danny.vanpoucke@uhasselt.be

For questions about the selection procedure, please email jobs@uhasselt.be.