Integral Design of Non-Toxic Surfactants for Industrial Applicants

点击翻译按钮获取中文摘要

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. This PhD project aims to design environmentally friendly surfactants through its computational modelling and experimental validation by both synthesis and toxicity analysis. Recently, a computational/experimental methodology for the design of surfactants based on surface tension and surface excess measurements was published (Herdes et al. Journal of Colloid and Interfacial Science, 445, 2015, 16-23). The PhD will capitalise on this methodology and will move the research line forward. Different surfactants will be designed and evaluated via the existing computational tools. 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 for the design of surfactants and it is expected that the PhD student will provide assistance with the synthesis. Along the PhD project, a database relating surfactant building blocks, structures and toxicity will be compiled. Linking together the computational and experimental components would be the main challenge of this project. Unilever might be interested in this database and it can be a potential target as an industrial collaborator. This PhD project is in line with the following EPSRC research theme: Engineering, because the nature of the project is to stimulate creativity and strengthen cross-disciplinary connections both across engineering and within the basic sciences. Furthermore, the aim of the project is to shape a research methodology so that it is better integrated with societal challenges. This is matched by one of the key objectives within the vision of EPSRC for engineering capability.