Five-year Postdoctoral Researcher Position in Computational Chemistry (Electronic Structure and...

Salary: €41,025 - €67,890 (+ pension) per annum, depending on experience.

Commencement before September 2022 (but negotiable, remote working by negotiation).

Application will be reviewed as received.

A five-year Postdoctoral Research position is available in the research team of Prof. Stephen Dooley at the School of Physics, Trinity College Dublin.

Project: A Computational Chemist is sought to work on a European Research Council Consolidator Grant entitled Mod-L-T: Mod els for L ignocellulose T hermochemical Conversion. Mod-L-T creates the first detailed, elementary, mass- and energy-conserved chemical reaction kinetic model for lignocellulose pyrolysis. Pyrolysis is a promising method to produce valuable products from lignocellulose and the basic fundamental process of more complex thermochemical technologies, such as catalysis. Mod-L-T deciphers the elementary reaction mechanism and kinetics of lignocellulose pyrolysis by elucidating the mysterious molecular-level details of the reaction kinetics of hemicellulose and lignin structures.

The mechanism and kinetics of the pyrolysis reaction of hemicellulose and lignin functionalities will be rigorously and systematically determined by the study of model molecules of incrementally increasing structural complexity by a combination of experimental and theoretical means. Potential Energy Surfaces in the gas and solution phase will be determined by the M06-2X/6-311++G(d, p) or similar methodology with implicit and explicit solution modelling. This new fundamental knowledge is then assimilated for applications by the construction of detailed reaction kinetic models for hemicellulose, lignin and lignocellulose pyrolysis.