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

Lead Research Organisation: Durham University
Department Name: Chemistry


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.

Planned Impact

This project aims to tackle the fundamental science of molecular migration on theoretical, computational and experimental levels, delivering understanding and models that can be exploited across academia and industry. By addressing systems with complexities such as polarity, crystallinity and microphase structure, and influences of dynamic changes our work will not only push forward the boundaries of fundamental soft matter research, but also impact upon multi-billion dollar industries and their consumers, which we have identified at the outset of the proposal. Estimates of the size of the businesses impacted are P&G >$30B; Mondelez $30B and Akzo Nobel Euro10B (further breakdown in Case for Support). Development of a predictive toolkit will help design better products with superior functionality through molecular level control.

Impact on academic researchers:
The project will benefit a diverse range of academic researchers by providing a quantitative and predictive toolkit to study molecular migration in complex formulations. During the project, we will make this knowledge freely available by publication in the open literature. By the end of the project we will create an integrated computational suite with predictive capabilities. The academic software suite will be made available for general use through a dedicated project website. This will include, non-commercial test systems, with supporting manual in wiki form for easy use.

Impact on industry & economy:
Most consumer goods are complex mixtures and molecular migration often leads to lower shelf life, wastage or compromised performance across these industries. Solution of the fundamental scientific objectives around migration will therefore allow significant improvements to formulations. The challenges in the Case for Support have been identified in close consultation with industrial partners P&G, Akzo-Nobel and Mondelez who will form an integral part of the knowledge co-creation. The support of these partners is demonstrated by support of a further 2 PDRAs and 3 PhD students to work alongside the 3 EPSRC-funded researchers.

Initial pathways for impact during the project will be through scheduled meetings and in making the software and techniques immediately available for the use of these three key industrial partners by working closely with project leaders in these companies. For these partners we will ensure initial rapid take-up of the software suite, by working closely with industry scientists who are contributing to the project.

We also plan additional pathways via the National Formulation Centre to ensure that the software and techniques become available to other industries to help accelerate UK economic impact.

Impact on society:
Beyond the academic and industrial community we will actively disseminate the science to the general public. This will be achieved through the dedicated project website, and by engaging the public through radio, television, schools and community work.

1. International Engagement: We aim to attract internationally leading scientists to Durham to exchange ideas and will disseminate our results via national and international conference presentations, and so reach a wider audience through these influential scientists.

2. Quality of Life: In the longer term, increasing customer satisfaction by improving flavour release in food products and inhibiting harmful chemicals migrating out of formulations, and the minimising environmental impact from waste, will have a direct, global impact on the environment and on consumers.

Impact on people:
The project will provide a unique opportunity for training the next generation of formulation scientists (5 PDRAs and 4 PhDs) with strong interdisciplinary skills, uniquely positioned to transcend boundaries between industry and academia.


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Description We have been able to develop a multi-body DPD simulation that can study the migration of small molecules through polymer layers. We have parameterised a variety of surfactant and polymer systems within this model. We have developed computer modelling methods that are able to report on migration and its effects at different modelling length scales. We have carried out studies of surfactant migration in PVA films, showing that novel behaviour occurs at a film-water interface. We have carried out migration studies on a range of polymers.
Exploitation Route Yes. The multiscale modelling methods have been put together into a virtual machine with an accompanying wiki that can be used by others to carry out modelling studies of molecular migration of small molecules in polymer systems. We have learnt a lot about the process of modelling molecular migration in different systems, and also the partitioning of molecules into different (complex) chemical environments. This work is now being developed further in a number of areas: e.g. into developing a tool for screening of the partitioning of molecules into membranes.
Sectors Chemicals,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology

Description The modelling tools we developed in terms of the parameterization process of many-body dissipative particle dynamics have been transferred to our partners at P&G. This is to improve the simulation of a range of soft matter systems, particularly involving surfactants and polymers.
First Year Of Impact 2021
Sector Chemicals,Pharmaceuticals and Medical Biotechnology
Impact Types Economic

Description Understanding partioning of molecules into membranes 
Organisation Procter & Gamble
Country United States 
Sector Private 
PI Contribution We use simulation models to make predictions of the partitioning of molecules into membranes.
Collaborator Contribution The collaborators fund the research and supply the molecules for study, together with providing experimental data to validate the modelling.
Impact There are not yet outcomes from the results as the project is fairly new. The key outcome we are hoping to make is to produce a new tool for screening molecules for our collaborators.
Start Year 2021