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Informing Design of Novel Materials for Drug Pollution Remediation through Molecular Modelling

  • Full or part time
  • Application Deadline
    Applications accepted all year round
  • Funded PhD Project (European/UK Students Only)
    Funded PhD Project (European/UK Students Only)

Project Description


In this project, molecular modeling will be used to bring atomic-level understanding to the retention and release of contaminants by soils. The data obtained will then be processed to create a geoenvironmental knowledgebase and to guide the design of sustainable materials for pollution sequestration.


Developments in medicine, and improvements in environmental and sanitary conditions have contributed to decreasing mortality rates, enabling human population growth. The consequent rise of densely populated environments brings new challenges, notably concerning the management and disposal of increasingly diverse pollutants. In particular, drug-related pollution can lead to drug-resistance and has been reported to directly affect human health.

The sources of drug release on land or water systems are diverse and not all can be fully controlled, making some level of drug-related pollution inevitable. In order to minimise the impact of such pollution, it is essential to understand the mechanism of drug interaction with the environment and to develop prevention and remediation strategies applicable worldwide. These require answering key questions:
- how much drugs can soils retain?
- what are their release and diffusion rates?
- how environmental conditions affect these properties?
- how well do soils protect drugs from degradation?

Clay minerals, broad class of layered high-surface minerals, that are a component of soils all over the world. They often carry a net charge and may feature both hydrophilic and hydrophobic surfaces, making them capable of adsorbing a wide range of inorganic and organic molecules. These properties make clays appealing for applications as barriers in hazardous landfills, e.g. for radioactive waste, or as adsorbents, such as Fuller’s Earth. Clays’ physiochemical properties are often affected by changes in the environmental conditions (such as soil acidity, salt concentration or water throughput) making a systematic experimental characterisation of interactions of even small molecules with soil components near-impossible.

Molecular dynamics (MD) is a modelling technique providing atomic-level insights into physicochemical interactions. Here, MD is of a particular use to characterise energetics and dynamics of the adsorption and release processes occurring between soil components and pollutants.

Within this work we will develop methods to characterise wide range of molecule-mineral interactions. This will generate large volumes of information-rich data, which through machine learning will be used to identify specific descriptors behind the adsorption trends. This will inform our choice of suitable minerals for adsorption of specific pollutants, in particular drugs. Furthermore, as the knowledgebase develops, we will be able to predict modifications to natural materials to design effective, accessible and sustainable sequestration agents.

More information about research in the group, see

Informal enquiries should be directed to Dr Valentina Erastova

Start date September 2020
Position will remain open until a suitable candidate is identified.

Equality and Diversity:
The School of Chemistry holds a Silver Athena SWAN award in recognition of our commitment to advance gender equality in higher education. The University is a member of the Race Equality Charter and is a Stonewall Scotland Diversity Champion, actively promoting LGBT equality. The University has a range of initiatives to support a family friendly working environment. See our University Initiatives website for further information. University Initiatives website:

Funding Notes

The studentship is fully-funded for 42-month and covers tuition fees and an annual stipend (starting at £15,009 per annum) for a candidate satisfying EPSRC criteria: View Website

How good is research at University of Edinburgh in Chemistry?
(joint submission with University of St Andrews)

FTE Category A staff submitted: 43.30

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

Click here to see the results for all UK universities

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