Details of Award

NERC Reference : NER/B/S/2003/00765

A predictive method for the aerosol forming potentials of atmospheric organic compounds based on computed molecular properties.

Principal Investigator:: Professor SL Clegg, University of East Anglia, Environmental Sciences
Co-Investigator:: Professor PB BRIMBECOMBE, University of East Anglia, Environmental Sciences
Grant held at:: University of East Anglia, Environmental Sciences

ENRIs:: Pollution and Waste; Global Change
Science Topics:: Water Quality; Pollution; Water In The Atmosphere; Tropospheric Processes

Abstract:: Aerosol particulate material in the atmosphere affects air quality and human health. The organic component of aerosols (composed mainly of carbon, hydrogen and oxygen) has both natural and anthropogenic sources. It is a complex mixture of many compounds, covering a vast range of chemical functionalities and reactivities. In order to predict the formation and behaviour of the aerosol in the atmosphere it is necessary to know some of the fundamental physical and thermodynamic properties of the organic compounds - principally their equilibrium vapour pressures and how they behave in the aerosol when mixed with other compounds. In most cases these properties have never been measured. Predictive methods are therefore necessary, though the problem is a difficult one because the compounds tend to be strongly hydrogen bonded. In this project we develop a model that can overcome this problem and which is based upon computed energies, potentials and surface charge densities of individual molecules. No knowledge of the properties of the compound is needed, apart from its chemical structure. The model has potentially a wide application in areas including soil/water partitioning of pollutants, and hydrocarbon chemistry and processing.

Authorised funds only

This grant award has a total value of £8,885

Total - T&S	Total - Other Costs	Total - Equipment
£359	£2,381	£6,145

If you need further help, please read the user guide.