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Prediction of sustainability performance of ionic liquids using a group contribution framework


Project Description

The versatility and wide range of applications of ionic liquids (ILs) offer industry with endless possibilities for sustainable innovation. However, one of the main barriers to a commercial uptake of ILs has been the lack of low-cost and experiment-free mechanisms for predicting simultaneously different sustainability aspects of ILs such as their environmental impacts and physical properties. Whilst the prediction of chemical/physical properties of ILs is already well established, this needs to be expanded to include sustainability metrics. For instance, group contribution methods and molecular modelling have been widely used by the scientific community to model physical properties of molecular systems, such as heat capacities, liquid densities, viscosity, etc., but no attempt has been made to correlate sustainability parameters of ionic liquids to create a group contribution approach to model their sustainability performance. Even though there is a direct connection between molecular structure and physical properties of ionic liquids, their environmental impacts are highly dependent on the reaction pathway and precursors needed, and consequently the associated raw materials and energy resources required for their synthesis. Thus, the aim of this project is to develop a group contribution framework for the prediction of chemical/physical properties and overall level of environmental sustainability of ionic liquids, from the chemical structure and environmental impacts of ionic liquids.

The development of environmental predictive sustainability models for different ionic liquid head groups will be carried out through a combination of molecular modelling, statistical methods and environmental sustainability tools such as life cycle assessment. The outputs of the project will aim to guide the ILs research community and industry to screen and select the most sustainable IL candidates at early development stages. Whilst the methodology will be applied to ionic liquids, it will be generic and applicable to different specialty chemicals.

The successful applicant will join a large world-leading research group – for details, see http://www.sustainable-systems.org.uk, http://www.ceas.manchester.ac.uk/research/themes/multi-scale-modelling/ and http://www.ceas.manchester.ac.uk/research/themes/catalysis-and-porous-materials/.

Applicants should have or expect to achieve at least a 2.1 honours degree in Chemical Engineering, Chemistry, Material Science or any other related degree.

Funding Notes

This project is available for self-funded or externally sponsored students.
Students from the UK, Rest of EU and overseas are welcome to apply.

How good is research at University of Manchester in Aeronautical, Mechanical, Chemical and Manufacturing Engineering?
Chemical Engineering

FTE Category A staff submitted: 33.90

Research output data provided by the Research Excellence Framework (REF)

Click here to see the results for all UK universities

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