Multiscale Analysis of Complex Interfacial Phenomena (MACIPh): Coarse graining, Molecular modelling, stochasticity, and experimentation

Lead Research Organisation: Imperial College London
Department Name: Department of Chemical Engineering

Abstract

The occurrence of interfaces, i.e. material or geometric frontiers between regimes with different physical properties not a priori prescribed, arises in an enormous number of inherently nonlinear problems from fluid-solid mechanics and financial mathematics to materials science and glaciology. The study of interfaces encounters, in addition to the presence of a free boundary, several other challenging aspects and complexities, including a physically proper description of the dynamics of three-phase contact lines, fluid motion over substrates with complex geometry, concentration-dependent physical properties, the presence of nanoparticles and phase transitions. We refer to these as complex interfacial phenomena (CIPh).

The proposed research is a synergistic approach combining state-of-the-art modelling, simulations and experimentation to scrutinise a number of open problems and research directions in the area of CIPh. The aim is to rationally understand and systematically predict their physical behaviour and properties. This in turn will allow for step improvements to the performance and efficiency of a host of technologies and applications that rely crucially on CIPh. The theoretical-computational work will be complemented by detailed small-scale experiments that will act so as to verify the efficacy of the developed models, as well as aiding the development of a toolkit for practical applications. The work will be undertaken by a team from the Chemical Engineering and Mathematics Departments at Imperial College London with complementary skills and strengths.

Planned Impact

The economic and societal impact of the proposed research will be realised through improvements in product and design in the high-value chemical and specialty manufacturing sector, which includes coatings, consumer products and advanced materials. These industries play an important role in the UK economy, and develop products which have a clear impact on every-day life and well-being. One aim of this platform grant is to develop techniques rooted in fundamentals that are relevant to practical applications and can be adopted by industry. The strong emphasis on the development of highly-skilled postdoctoral researchers will also be an important catalyst for technology transfer. Their career development is one of the key agenda items of the platform and we are committed to helping these researchers reach their full potential.

Three leading companies from the high-value chemical manufacturing sector (Dow, DSM and P&G) have stated the importance of the challenges we aim to address, and the appropriateness of the methods we will pursue. They will benefit from the research through direct involvement with the work. We will also make sure we reach other industrial beneficiaries through our current industrial projects and through our engagement with professional societies, networks and centres.

The team of Investigators has a strong track record of technology transfer through short courses and workshops, training of high-calibre researchers, consulting, and industrially sponsored research. The impact plan we have devised is based on a range of routes to maximise the likelihood of success and to reach as wide a community as possible: training of researchers, publication in leading journals, conference presentations, provision of a website, development of MSc projects, joined Chemical Engineering-Mathematics workshops, research colloquium and identification of new partners.

Publications

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Abdulle A (2017) Spectral Methods for Multiscale Stochastic Differential Equations in SIAM/ASA Journal on Uncertainty Quantification

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Avendaño C (2016) Assembly of porous smectic structures formed from interlocking high-symmetry planar nanorings. in Proceedings of the National Academy of Sciences of the United States of America

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Bierkens J (2017) Limit theorems for the zig-zag process in Advances in Applied Probability

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Braga C (2018) The pressure tensor across a liquid-vapour interface. in The Journal of chemical physics

 
Description This Platform Grant (PG) underpins a dynamic research agenda combining state-of-the-art theory, modelling, simulations and experimentation to scrutinise critical open problems and research directions in the area of complex interfacial phenomena (CIPh). CIPh and associated effects are ubiquitous in a vast array of natural and technological processes, ranging from the repellency of water droplets on plant leaves, insects walking on water and biomimetic surfaces, to oil recovery, ink-jet printing and microfluidic devices.

Despite considerable attention that CIPh have received for many years now, some very important problems, that impact upon applications, have not been resolved and crucial aspects of their dynamics still elude us with several unknowns and huge gaps in knowledge-methodologies. These in turn hamper our ability to rationally and systematically design small-scale
devices and smart interfaces. This PG identifies new and exciting avenues of research directions to be explored, thus providing a unique opportunity for exciting, cutting-edge research, and, importantly, for research associate (RA) development and endowment with complementary and transferrable skills.
Exploitation Route One of the aims of the PG is to develop new methodologies rooted in fundamentals that are applicable to practical applications and ultimately can be adopted by industry. The strong emphasis on the development of highly-skilled RAs will also be an important catalyst for technology transfer. The impact plan we have developed is based on the identification of several roots to societal-economic impact and impact on peers.

The following activities offer a means of dissemination of the results obtained in this proposal to fellow academics as well as industrial researchers: (i) Our national and international network of academic contacts; (ii) National and international conferences. These are leading international forums for the exchange of information on all aspects of applied mathematics, fluid flow and thermodynamics-statistical mechanics of fluids; (iii) We have strong records in publication of articles in the leading international journals of high impact factor (hence read by a wide audience) of our respective fields. It is anticipated that the results from this project will be submitted to high-profile international journals devoted to the publication of authoritative articles at the forefront of the topics of the proposed research; (iv) Research seminars in the UK and overseas; (v) Sabbatical and occasional visits by overseas scientists to the UK and visits to overseas institutions. Each Investigator has active international collaborations and regularly visits overseas institutions and receives visitors from abroad. This will aid to the dissemination of the research and increase its impact; (vi) Web-based dissemination, i.e. via the creation of an interactive website with a Wiki architecture that will provide the latest news, access to results, codes and relevant publications. In particular, the resulting numerical codes will be made available on the web as open source. This would also allow for contributions from our peers to the codes' further development. The project will thus contribute to the wider dissemination of our computational tools; (vii) As noted below there are linkages with industry, through other research.

In fact, the industrial project partners reflect the wide spectrum of applications of the research: Procter & Gamble in consumer products; Dow in chemicals and materials; DSM performance and specialty products. In addition to these partners, we will target a much broader set of companies through our current industrial projects, through symposia organised in collaboration with professional societies (IChemE, IMA, RSC, SCI), through the Chemistry Innovation Transfer Network (CIKTN) and our membership of the Thomas Young Centre.
Sectors Chemicals,Energy,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology

URL http://www.imperial.ac.uk/complex-multiscale-systems
 
Description Future developments in in a wide spectrum of industries and technological processes, from biomedical and pharmaceutical industries to printing and the design and operation of lab-on-chip devices, will require sophisticated mathematical and computational techniques. The rational and systematic use of advanced theoretical and numerical methods, central theme in our project, currently generates valuable insight into many aspects of CIPh from optimal product design all the way to production. This in turn should substantially contribute to the UK's capability to develop integrated multiscale models describing CIPh, with obvious economic benefits: enhancement of the competitiveness of the UK micro-/nanofluidics sector and underpinning the development of new microscale fluid processes and formulated products.
First Year Of Impact 2016
Sector Chemicals,Energy,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology
Impact Types Economic

 
Title Development of novel theoretical, computational and experimental methodologies for complex interfacial phenomena 
Description This project underpins a dynamic research agenda combining state-of-the-art theory, modelling, simulations and experimentation to scrutinise critical open problems and research directions in the area of complex interfacial phenomena (CIPh). CIPh and associated effects are ubiquitous in a vast array of natural and technological processes, ranging from the repellency of water droplets on plant leaves, insects walking on water and biomimetic surfaces, to oil recovery, ink-jet printing and microfluidic devices. Despite considerable attention that CIPh have received for many years now, some very important problems, that impact upon applications, have not been resolved and crucial aspects of their dynamics still elude us with several unknowns and huge gaps in knowledge-methodologies. These in turn hamper our ability to rationally and systematically design small-scale devices and smart interfaces. This project has identified new and exciting avenues of research directions to be explored, thus providing a unique opportunity for exciting, cutting-edge research, and, importantly, for research associate development and endowment with complementary and transferrable skills. 
Type Of Material Improvements to research infrastructure 
Provided To Others? No  
Impact The project is a step change up from the current state-of-the-art in the field of CIPh. Such systems are already enabling highly successful key technologies rapidly being applied in the UK's biomedical, pharmaceutical and printing industries to name but a few. It is natural to think that in the future these technologies will be integrated with a wide variety of smart materials, micro-/nanofluidics and technological processes at different scales. Microscale fluid processes in particular, are becoming an increasingly competitive and knowledge intensive sector offering both research and engineering opportunities now and in the future. The importance of not just scaling down, but also characterising and understanding the interplay between fluid flow, surface forces and particles are amongst the basic research questions that needs to be addressed. New results in this direction would play a crucial fundamental role in optimising of transport characteristics in drug delivery, nanoparticle deposition and general micro-/nanofluidics applications. 
URL http://www.imperial.ac.uk/complex-multiscale-systems
 
Title Deevlopment of novel theoretical and computational methodologies for complex interfacial phenomena (CIPh) 
Description As part of the project we have developed novel efficient and systematic theoretical and computational methodologies for CIPh across the scales. The proof of concept for these new tools is provided via a number of carefully selected model systems, prior to targeted applications. 
Type Of Material Computer model/algorithm 
Provided To Others? No  
Impact CIPh underpin a wide spectrum of industries and associated technological processes, from biomedical and pharmaceutical industries to printing and the design and operation of microfluidic and lab-on-chip devices. Future developments in will require sophisticated mathematical and computational techniques. The rational and systematic use of advanced theoretical and numerical methods, as proposed here, can generate valuable insight into many aspects of CIPh from optimal product design all the way to production. This in turn should substantially contribute to the UK's capability to develop integrated multiscale models describing CIPh, with obvious economic benefits: enhancement of the competitiveness of the UK micro-/nanofluidics sector and underpinning the development of new microscale fluid processes and formulated products. 
URL http://www.imperial.ac.uk/complex-multiscale-systems
 
Description Collaboration with DSM 
Organisation DSM
Department DSM Research
Country Netherlands 
Sector Private 
PI Contribution DSM specialises in the manufacturing of technologically sophisticated high-quality and performance products for a wide variety of end-use markets, including automotive, aviation and pain & coatings. They are particularly interested in one of the main avenues of research of our grant, the wetting and spreading over complex surfaces and associated interfacial dynamics. They strongly believe that the proposed synergistic approach, combining state-of-the-art experimental, computational and theoretical methodologies, has great potential in capturing the multiscale spatiotemporal nature of fluid processes form the molecular/thermodynamic to the continuum limits. This would then benefit the control and optimisation of DSM's processes and devices that exploit wetting phenomena, ultimately allowing their rapid design and also designer surfaces for targeted applications.
Collaborator Contribution Shaping the research as it unfolds and providing advice and feedback on areas of relevance to DSM with respect to the proposed research, by pointing out gaps in current industrial knowledge know-how and suggesting areas for further improvement. DSM have also assumed an active role: --They are prepared to host a researcher for a period of up to 2 months. --They will provide materials for testing and analysis from their portfolio. --They participate in the project's Advisory Committee, attending annual meetings and providing feedback and guidance on work progress.
Impact The collaboration is still on going and it is early to report on concrete outcomes.
Start Year 2014
 
Description Collaboration with Dow 
Organisation Dow Europe GmbH
Country Switzerland 
Sector Private 
PI Contribution Dow is a major chemical and materials producing entity, involved in the development, production and application of products where surfaces and interfaces play a key role. The multiscale approach of the Platform Grant offers a systematic way of dealing with complex fluids and interfacial phenomena. In particular, our approach of deconvoluting interfacial phenomena through appropriate thermodynamic and physical models to better understand fluid processes and associated product structure and then to ultimately use these for product design and optimisation is very attractive to Dow.
Collaborator Contribution Dow's intent is to test and the apply some of our proposed methodologies in special processes and products such as film lamination, foaming and structural adhesion. Dow has also taken an active role in the overall research programme by providing feedback on the technical relevance of the work to their industrial challenges. Their specific contribution to the project also involves: --Hosting one of our researchers for a period of 6 months to work on a project of interest to Dow and partially financed by Dow. --Participate in the grant's Advisory Committee.
Impact The collaboration is still on-going as the research unfolds and as of yet we do not have concrete outcomes.
Start Year 2014
 
Description Collaboration with P&G 
Organisation Procter & Gamble
Country United States 
Sector Private 
PI Contribution P&G is interested in our project as it covers a number of fields where they are interested in building fundamental understanding. Of particular interest to them are the capabilities to establish multiscale approaches to translate local surface properties from the molecular scale through to the continuum macroscale.
Collaborator Contribution P&G play an active role in the programme and provide support through the following means: --Participation in the Advisory Committee. --Sharing of case studies which can be used to educate members of our team on industrial applications of their work. --Hosting researchers through secondments. Researchers can then be exposed to a broad range of fluid systems many of which are complex as they might be characterised by non-Newtonian rheology, involve chemical reactions and contain surfactants. This offers the opportunity to our host researchers to develop a world class capability as the challenges are very much beyond the state-of-the-art. --Connections to build relationships with P&G's network on research in the fields of our project.
Impact As this is still an on-going collaboration, it is too early to report on concrete outcomes.
Start Year 2014