Detailed Modelling of Organic Chemistry in the Atmosphere – Recent Advances (and Limitations)

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• Dr Peter Brauer, University of York
• Monday 23 October 2017, 14:15-15:15
• Pfizer Lecture Theatre, Department of Chemistry.

If you have a question about this talk, please contact Paul Griffiths.

Organic compounds are ubiquitous in the atmosphere either in the gas phase or in particles. As a major pollutant they affect air quality, the oxidation capacity of the atmosphere, human health, crop yields, and climate. Counteracting the negative effects from anthropogenic emissions costs billions of taxpayer’s money every year. Therefore, it is necessary to understand the detailed chemical transformations of organic compounds and their fate in the troposphere so that effects can be mitigated appropriately. Despite large efforts in this field over recent years, large uncertainties and knowledge gaps remain, especially what concerns the contributions of the aqueous phase chemistry.

Due to the vast number and the large variety of organic compounds, modelling is essential. For a detailed process understanding on a fundamental level, automation of the mechanism generation process is inevitable with current benchmark mechanisms reaching thousands of species and tens of thousands of reactions.

This talk will discuss current limitations in chemical mechanisms and attempts to overcome them. Efforts from the current MAGNIFY project are presented to update the representation of photolysis processes in the Master Chemical Mechanism (MCM; http://mcm.leeds.ac.uk/) and to automate the mechanism generation processes with the aid of the Generator for Explicit Chemistry and Kinetics of Organics in the Atmosphere (GECKO-A; Aumont et al., ACP 5 (9), 2005). The role of the aqueous phase is discussed showing results from the previous ATMOCHEM project, which aimed to develop an aqueous phase protocol for automated mechanism generation in a combined effort to advance GECKO -A and the Chemical Aqueous Phase RAdical Mechanism (CAPRAM; e.g., Tilgner and Herrmann, Atmos Eviron 44(40), 2010).

This talk is part of the Centre for Atmospheric Science seminars, Chemistry Dept. series.

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