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

复杂基质中的分子迁移：结构化产品的预测设计

• 批准号: EP/P007864/1
• 负责人: Mark Wilson
• 金额: $ 131.84万
• 依托单位: Durham University
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2017
• 资助国家: 英国
• 起止时间: 2017 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FP007864%2F1
• 关键词: Molecular; Migration; Complex; Matrices; Towards

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.

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。其中包括食品，卫生和洗衣产品，油漆等。在许多系统中，小分子迁移到界面和跨界面（散装或散装埋藏）会导致不希望的效果。这些可能包括卫生产品中的粘合性损失，风味较差，以及向大气中释放不希望的化学物质。该项目旨在开发一个软件工具包，以理解具有许多成分的复杂液体混合物中的小分子迁移。我们的野心是远远超出了以前对分子迁移的非常简单的模型系统，并解决了在具有结构或随着时间发展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基本问题，还带来了“现实世界”问题的基础，例如清洁配方的保质期，涂料的耐用性，甚至我们咀嚼时食物的味道。我们已经与3个工业合作伙伴（P＆G，Akzonobel和Mondelez）密切合作，代表了消费品行业的三个截然不同的部门，但共同需要控制结构化产品中的迁移。尽管研究了完全不同的产品范围，但这些公司的科学家们都有一个显着的问题，可以通过回答3个关键问题来解决这些问题：Q1。润湿层和地下浓度的深度曲线如何取决于大相位组成和分子相互作用？Q2。横向迁移产生的表面结构是什么？Q3。在一系列基础研究中，我们将针对各种仔细定义的模型制剂来解决这些问题的时间标度和机制？我们将针对各种仔细定义的模型制剂解决这些问题，以隔离极性，电荷，疏水性，弹性和变形的影响。该项目将提供基本的科学知识以及一个预测模型工具包，准备嵌入软件科学家和技术人员的研究计划中。我们将在整个项目中与我们的工业合作伙伴合作，以确保成功实施这些模型，以使他们能够在研发计划中利用这项工作，并通过支持的软件网站和国家配方中心通过支持的下游用户提供可交付成果。解决这些问题将为有效的配方铺平道路，从而减少废物，改善了消费品的性能和稳定性。

项目成果

Water-Resistant Surface Modification of Hydrophobic Polymers With Water-Soluble Surfactant Additives

水溶性表面活性剂对疏水聚合物进行耐水表面改性

• DOI: 10.20944/preprints202109.0278.v1
• 发表时间: 2021
• 作者: Gibson C

Tribocorrosion behaviour of pure titanium in bovine serum albumin solution: A multiscale study.

• DOI: 10.1016/j.jmbbm.2019.103511
• 发表时间: 2020-02
• 期刊: Journal of the mechanical behavior of biomedical materials
• 影响因子: 3.9
• 作者: Evangelos Liamas;O. Thomas;A. I. Muñoz;Z. Zhang

Thermodynamics predicts a stable microdroplet phase in polymer-gel mixtures undergoing elastic phase separation

热力学预测聚合物-凝胶混合物中发生弹性相分离时会出现稳定的微滴相

• DOI: 10.48550/arxiv.2104.00651
• 发表时间: 2021
• 作者: Biswas S

Probing fibronectin adsorption on chemically defined surfaces by means of single molecule force microscopy.

• DOI: 10.1038/s41598-020-72617-z
• 发表时间: 2020-09-24
• 期刊: Scientific reports
• 影响因子: 4.6
• 作者: Liamas E;Black RA;Mulheran PA;Tampé R;Wieneke R;Thomas ORT;Zhang ZJ
• 通讯作者: Zhang ZJ

Adsorption of Fibronectin Fragment on Surfaces Using Fully Atomistic Molecular Dynamics Simulations.

• DOI: 10.3390/ijms19113321
• 发表时间: 2018-10-25
• 期刊: International journal of molecular sciences
• 影响因子: 5.6
• 作者: Liamas E;Kubiak-Ossowska K;Black RA;Thomas ORT;Zhang ZJ;Mulheran PA
• 通讯作者: Mulheran PA