The Computational Design of Non-toxic Surfactants

Surfactants are chemicals that increase solubility and dispersion of hydrocarbons and oils and they are widely used in detergents and other cleaning products. After use, they are discharged into sewage systems or directly into surface waters, ending up dispersed in the environment polluting the water, the soil and other sediments. The toxic effects of surfactants on various aquatic organisms are well known. Thus, non-toxic and biodegradable surfactants are required to decrease their final impact on current water resources.

Here we aim to design environmental friendly surfactants through its computational modelling and experimental validation by both synthesis and toxicity analysis.

During this project, different surfactants will be designed & evaluated via the existing computational tools, based on a in-house recently proposed computational/ experimental methodology for the design of surfactants base on surface tension versus surface excess measurements. It is expected that the most promising modelled surfactant will be synthesised, at partners research groups, for the validation of their predicted characteristics.

The experimental component of the presented project will retro-feed the novel molecular simulation methodology for the design of surfactants and it is expected that the PhD candidate will assist their synthesis. A database relating, surfactants building blocks, structures and toxicity will be compiled.

Prospective candidates are encouraged to contact Dr Carmelo Herdes ([Email Address Removed]) directly for further details. Please send a CV and a cover letter to Dr Herdes. Candidates will be shortlisted for the full online application.