The Use of Computational Chemistry to Investigate the
Behaviour of PAHs in Sediments

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Polycyclic aromatic hydrocarbons (PAHs) are widespread in urban soils and made ground. As carcinogens they are a major environmental concern. Although readily partitioned from the water phase into the soil matrix, once incorporated PAHs are difficult to remove. Characterisation of the interaction of PAHs with the soil matrix and importantly with the organic fraction (humic material) is needed in order to understand the long-term behaviour, improve analytical quantification and develop effective remediation strategies for PAHs. The project aims to:

  • provide support to the URGENT Project by the development and application of methods to establish feasable molecular structures and conformations of humic compounds suitable for incorporation into computational models
  • translate the molecular information into models of PAH adsorption/desorption behaviour in the soil matrix




The project will examine the molecular dynamics of organic and inorganic compounds by computational chemical techniques already established in many fields of chemical research. The use of computational techniques allows the study of the molecular dynamics of adsorption, phase partitioning and submicroscopic aggregation of molecules in exactly defined organic/inorganic systems. This will help to reveal the processes responsible for the complex desorption behaviour of PAHs.

This project will be allied to the URGENT Project, Integrated assessment and modelling of soil contaminant behaviour, transport and impact at remediable urban sites, and will allow incorporation of the findings from that study into computationally and chemically realistic models of the soil organic fraction.

Start date/duration

July 1999 - 9 months (feasibility)

Lead Organisation

University of Newcastle upon Tyne


  • The linkage of this and the allied soil contaminants project will provide information useful for the development of new soil remediation techniques.
  • Developments of molecular modelling techniques should be of benefit to the future design of surfactants for the removal of organic pollutants from contaminated sites

Further details

Further information is available from the following contacts:

Lead Researcher: Dr Matthew Collins, University of Newcastle upon Tyne

Tel: 0191 222 6855, Fax: 0191 222 5431, email: 

URGENT Programme Manager: Graham Leeks

Tel: 01491 692203, Fax: 01491 692313, e-mail: