Integral Design of Non-Toxic Surfactants for Industrial Applicants

表面活性剂是增加碳氢化合物和油的溶解度和分散度的化学物质，它们被广泛用于洗涤剂和其他清洁产品。使用后，它们被排放到污水系统或直接进入地表水，最终分散在环境中，污染水、土壤和其他沉积物。表面活性剂对各种水生生物的毒性作用是众所周知的。因此，需要无毒和可生物降解的表面活性剂来减少它们对现有水资源的最终影响。这个PHD项目旨在通过计算模型和实验验证，通过合成和毒性分析来设计环境友好型表面活性剂。最近，发表了一种基于表面张力和表面过剩测量的表面活性剂设计的计算/实验方法(Herdes等人。《胶体和界面科学杂志》，445,2015，16-23)。博士将利用这一方法，并将推动研究路线向前发展。不同的表面活性剂将通过现有的计算工具进行设计和评估。预计最有希望的模型化表面活性剂将在合作伙伴研究小组中合成，以验证其预测的特性。该项目的实验部分将为表面活性剂的设计提供新的分子模拟，预计博士生将提供合成方面的帮助。随着博士项目的开展，将汇编一个与表面活性剂的组成成分、结构和毒性有关的数据库。将计算部分和实验部分连接在一起将是该项目的主要挑战。联合利华可能会对这个数据库感兴趣，作为行业合作者，它可能是一个潜在的目标。这一博士项目符合EPSRC的以下研究主题：工程学，因为该项目的性质是激发创造力，加强工程学和基础科学之间的跨学科联系。此外，该项目的目的是形成一种研究方法，使其更好地与社会挑战相结合。这与EPSRC工程能力愿景中的关键目标之一相匹配。

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.