Molecular Migration in Complex Matrices: Towards Predictive Design of Structured Products

构成我们日常生活一部分的许多工业配方都是复杂的混合物。这包括食品、卫生和洗涤产品、油漆等。在许多这样的系统中，小分子迁移到界面或跨越界面(暴露在大气中或被大量掩埋)会导致不希望看到的效果。这些问题可能包括卫生产品中的粘附性损失，不良的味道感知，以及向大气中释放不需要的化学物质。该项目旨在开发一个软件工具包，用于了解小分子在含有多种成分的复杂流体混合物中的迁移。我们的雄心是远远超越以前描述分子迁移的非常简单的模型系统，并解决在具有结构或随时间演变的产品中发生迁移时出现的复杂性。这带来了令人着迷但微妙的挑战，这些挑战不仅刺激了根本问题，而且支撑了诸如洗涤剂配方的保质期、涂层的耐用性甚至我们咀嚼食物时的味道等“现实世界”问题。我们与三个行业合作伙伴(宝洁、阿克苏诺贝尔和Mondelez)密切合作制定了这项建议，这三个合作伙伴代表消费品行业的三个非常不同的部门，但有共同的需求来控制结构性产品的迁移。尽管在完全不同的产品系列上工作，但这些公司的科学家们分享了一系列值得注意的问题，可以通过回答三个关键问题来解决：第一季度。润湿层的深度分布和地下浓度如何取决于主体相组成和分子相互作用？侧向迁移导致的表层结构是什么？与表面结构的迁移和形成相关的时间尺度和机制是什么？我们将在一系列基础研究中，通过各种仔细定义的模型公式来解决这些问题，以隔离极性、电荷、疏水性、弹性和变形的影响。该项目将提供基础科学知识和预测模型工具包，准备嵌入软物质科学家和技术专家的研究计划。我们将在整个项目中与我们的行业合作伙伴合作，确保这些模型的成功实施，使他们能够在其研发计划中利用这一工作，并通过一个受支持的软件网站和国家配方中心向更广泛的下游用户提供交付成果。解决这些问题将为减少浪费、提高消费品的性能和稳定性的高效配方铺平道路。

Many industrial formulations that form part of our daily lives are complex mixtures. These include food, hygiene and laundry products, paints, etc. In many of these systems small molecules migrating to and across interfaces (that are either exposed to atmosphere or buried in bulk) leads to undesired effects. These might include adhesive loss in hygiene products, poor flavour perception, and release of undesired chemicals to the atmosphere.This project is aimed at developing a software toolkit for understanding small molecule migration in complex fluid mixtures that have many ingredients. Our ambition is to go far beyond the very simple model systems for which molecular migration has previously been characterised, and to address the complexities that arise when migration occurs in products that have structure, or are evolving with time. This brings fascinating but subtle challenges which are not only stimulating fundamental problems, but underpin 'real world' issues such as shelf-life of detergent formulations, durability of coatings and even how our food tastes when we chew it. We have developed this proposal in close collaboration with 3 industrial partners (P&G, AkzoNobel and Mondelez) who represent three very different sectors of the consumer goods industry, yet have in common the need to control migration in structured products. Despite working on entirely different product ranges, scientists in these companies share a remarkable range of problems that can be addressed by answering 3 key questions:Q1. How does the depth profile of wetting layers and subsurface concentrations depend on bulk phase composition and molecular interactions?Q2. What is the surface structure resulting from lateral migration?Q3. What are the timescales and mechanisms associated with migration and formation of surface structures?We will tackle these questions for a variety of carefully defined model formulations to isolate influences of polarity, charge, hydrophobicity, elasticity and deformation, in a series of fundamental studies. The project will deliver fundamental science knowledge along with a predictive model toolkit, ready to be embedded in the research programmes of soft matter scientists and technologists. We will work with our industrial partners throughout the project to ensure successful implementation of these models to allow them to exploit this work in their R&D programmes, and make the deliverables available to wider downstream users through a supported software website and the National Formulation Centre. Solving these problems will pave the way to efficient formulations that offer reduced waste improved performance and stability in consumer goods.