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NERC Panorama Doctoral Training Partnership - Atmospheric chemistry of multi-functional compounds

Faculty of Engineering and Physical Sciences

About the Project

The atmospheric photochemistry of hydrocarbons plays important roles in issues such as photochemical smog formation (with links to air quality and health) and to aerosol formation (with links to air quality, health and climate). Whilst there have been many studies on the atmospheric oxidation of important simple species such as isoprene (a key biogenic emission) or aromatics (important anthropogenic emissions), much less is known about the chemistry of multifunctional species which are the focus of this project.

The first step in the oxidation process is the reaction of a radical, usually OH, with the organic compound to generate a radical species. A simple example would be the reaction of OH with propane, CH3CH2CH3. Abstraction at the CH3 group will lead to the production of an aldehyde, propanal; abstraction at the CH2 group leads to a ketone, acetone, being formed. Aldehydes and ketones have different atmospheric impacts (reactivities, absorption cross sections, toxicities) so knowing the site at which the reaction takes place to crucial to the subsequent chemistry.

Structure activity relationships (SAR) are based on experimental data and can be used to predict abstraction sites for compounds where experimental data are lacking. SARs have been developed for a number of simple compounds, e.g. alkanes and alcohols.1 Well validated SAR do not exist for multifunctional species.

An important example of a multifunctional species would be monoethanolamine (MEA) which contains both OH and NH2 functional groups and proposed as an important material in Carbon Capture and Storage (CCS, this is highly topical considering the recent UK Government announcement on greening of energy production). How do these two functional groups interact to determine the overall reactivity of this species? For MEA there have been some studies at Leeds2 that start to answer these questions, but for most multifunctional species, whether they be primary emissions such as MEA, or formed in the atmosphere from the oxidation of simpler species, no information is available.

Given the huge number of multifunctional species, an experimental determination of each compound is unfeasible; we need to combine experimental effort with an accurate predictive capability. Structure Activity Relationships (SAR) are currently used to predict reaction rates, but reliable SAR for multifunctional species do not exist.

Funding Notes

A highly competitive NERC Panorama Doctoral Training Partnership Studentship consisting of the award of fees with a maintenance grant of 15,609 GBP in session 2021/22 for 3.5 years.
This opportunity is open to UK applicants only. All candidates will be placed into the NERC Panorama Doctoral Training Partnership Studentship and selection is based on academic merit.

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