Multiscale Analysis of Complex Interfacial Phenomena (MACIPh): Coarse graining, Molecular modelling, stochasticity, and experimentation
Lead Research Organisation:
Imperial College London
Department Name: 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.
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.
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
Rascón C
(2018)
First-order wedge wetting revisited.
in Soft matter
Ravipati S
(2018)
On the equilibrium contact angle of sessile liquid drops from molecular dynamics simulations.
in The Journal of chemical physics
Ray P
(2018)
Nonlinear interfacial instability in two-fluid viscoelastic Couette flow
in Journal of Non-Newtonian Fluid Mechanics
Ray P
(2023)
Flow of shear-thinning liquids in channels with superhydrophobic surfaces
in Journal of Non-Newtonian Fluid Mechanics
Romero-Enrique JM
(2018)
Curvature corrections to the nonlocal interfacial model for short-ranged forces.
in Physical review. E
Russo A
(2021)
A finite-volume method for fluctuating dynamical density functional theory
in Journal of Computational Physics
Russo A
(2022)
Machine Learning Memory Kernels as Closure for Non-Markovian Stochastic Processes.
in IEEE transactions on neural networks and learning systems
Savva N
(2018)
Droplet dynamics on chemically heterogeneous substrates
in Journal of Fluid Mechanics
Schmuck M
(2019)
Recent advances in the evolution of interfaces: thermodynamics, upscaling, and universality
in Computational Materials Science
Schmuck M
(2017)
Rate of Convergence of General Phase Field Equations in Strongly Heterogeneous Media Toward Their Homogenized Limit
in SIAM Journal on Applied Mathematics
| Description | This Platform Grant (PG) underpined 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, a number of extremely important problems, that impact upon applications, have not been resolved and crucial aspects of their dynamics elude us with several unknowns and huge gaps in knowledge-methodologies. These in turn hampers our ability to rationally and systematically design small-scale devices and smart interfaces. This PG 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 (RA) development and endowment with complementary and transferable skills. |
| Exploitation Route | One of the aims of the PG was to develop new fundamental methodologies that are applicable to practical applications and ultimately can be adopted by industry. The strong emphasis on the development of highly-skilled RAs was also be an important catalyst for technology transfer. The impact plan we developed was based on the identification of several roots to societal-economic impact and impact on peers. The following activities offered 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) Dedicated workshops to showcase the results of the PG to a wide audience and to foster informal discussions. There were plenary talks by international invited speakers, including at least one problem-driven industrial presentation, and hands-on sessions in which we will discussed specific cases and the use of prototype software; (iv) 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.The results from this project have appeared in high-profile international journals devoted to the publication of authoritative articles at the forefront of the topics of the proposed research; (v) Research seminars in the UK and overseas; (vi) Sabbatical and occasional visits by overseas scientists to the UK and visits to overseas institutions. Each Investigator has active international collaborations and regularly visited overseas institutions and received visitors from abroad. This aided to the dissemination of the research and increased its impact; (vii) Web-based dissemination, in particular, some of the resulting numerical codes were made available on the web as open source. This also allowed for contributions from our peers to the codes' further development. The project thus contributed to the wider dissemination of our computational tools; (viii) Close collaboration with the industrial project partners. 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. A number of patents has resulted as a result of the industrial applications of the research. Finally, there are linkages with industry, through other research. |
| Sectors | Chemicals,Energy,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology |
| URL | http://www.imperial.ac.uk/complex-multiscale-systems |
| Description | Characterising and understanding the complex interplay between flow, surfaces and interfaces, one of the main aims of the project, are amongst the basic research questions that must be addressed. Having addressed these questions the way to applications opens up and indeed the project resulted in a number of concepts and prototypical designs adopted by the project's industrial partners but also a number of patents as mentioned in the Sect. "Key findings". The fundamental questions that have been addressed should also substantially contribute to the UK's capability to develop integrated multiscale models for soft matter with several advantages: enhanced competitiveness of the UK micro-/nanofluidics sector and underpinning of the development of microscale fluid processes and associated formulated products with obvious economic benefits when considering e.g. that the global microfluidic market is expected to grow to more than $10 billion by 2025. The research facilitated by this project also led to the development of of state-of-the-art rigorous numerical methodologies with the capability of providing accurate and reliable multiscale (from the molecular to the meso-/macroscale) simulations of complex fluid flows in a wide variety of settings. Such codes do not exist at present. These computational tools are of benefit to the control and optimisation of microscale industrial processes and devices that exploit microscale flows of complex fluids as they would allow their rapid design and also designer surfaces for targeted microfluidic applications. High-quality software is a per-requisite to economic impact and invaluable platform to interact with end users, even at the basic research stage. As noted in Sect. Key findings, some of the codes have been made available on the web as open source allowing contributions from our peers to the codes' further development while also serving as a vehicle to further strengthen interactions with end users. Finally, the project, through our vision of a broad, integrative and highly complementary science-based approach to complex interfacial phenomena (CIPh), not only contributed to maintaining and enhancing the health of UK CIPh research in engineering but it also cemented Imperial College as one of the leading centres for research in this field both in the UK and overseas. |
| First Year Of Impact | 2020 |
| 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 |