UK Consortium on Mesoscale Engineering Sciences (UKCOMES)

Lead Research Organisation: University College London
Department Name: Mechanical Engineering

Abstract

UKCOMES addresses scientific and engineering problems at mesoscales which lie between atomistic and macroscales. Such problems are ubiquitous in, for example, a wide variety of physical, chemical, biological, biomedical, material, pharmaceutical and engineering phenomena and processes. Mesoscale engineering sciences are truly interdisciplinary and cross-cutting, uniting the engineering and science research communities. UKCOMES brings together all the required expertise to make critical theoretical discoveries and translate these new concepts into software that is able to exploit today's and future high-end computing (HEC) developments. The modelling and simulation methodologies are based on non-continuum or discrete approaches, including lattice Boltzmann method (LBM), dissipative particle dynamics (DPD), smoothed particle hydrodynamics (SPH) and coarse-grained molecular dynamics (CG-MD). UKCOMES has been funded by the EPSRC (Grant No. EP/L00030X/1, 01/06/2013 - 31/05/2018) for HEC resources. It has also won an award under the EPSRC Computational Science and Engineering Software Flagship Project Call (EP/P022243/1, 06/2017 - 05/2020, HiLeMMS, £513,863). The expanded UKCOMES will capitalize on its successes to lead the research field in the world and to deliver both academic and end-user impact.

Planned Impact

The research of UKCOMES has a natural alignment with many of EPSRC's priority areas including energy, sustainability, environment engineering, digital economy, healthcare technologies, low-carbon technologies, nanotechnologies, and so on. It also supports the strategic goals of: (a) Software as an Infrastructure of the EPSRC; (b) UK e-infrastructure Strategy for Science and Business of BIS; (c) Shaping Capability, Developing Leaders and Delivering Impact of the EPSRC; and (d) The Royal Academy of Engineering strategy for "Jobs and growth: the importance of engineering skills to the UK economy"

The research will fill a major gap in the understanding and utilization of mesoscale phenomena and processes, and will provide improved modelling tools and the fundamental understanding of mesoscale phenomena to help designers, developers and manufacturers to improve design capabilities and shorten product development cycles, thus benefitting the aeronautical, automotive, chemical, food, manufacturing, pharmaceutical and process industries and strengthening UK's industrial competitiveness overall.

One of the key objectives of UKCOMES is to make LBM more accessible, affordable and capable for industrial applications. By developing open-source codes like DL_MESO and HemeLB, industry can gain access easily without excessive expenses. Already, the current users of DL_MESO work in a wide range of areas that include chemistry, chemical engineering, physics, biology, pharmaceuticals, environmental science, mechanical engineering, materials science, metallurgy and applied mathematics. By extending the technical capabilities further, especially in handling complex geometries and realistic physical parameters, DL_MESO will be much more popular with industrial R & D than it is now. It should also be mentioned that while cutting-edge scientific research using LBM requires HEC, the majority of LBM simulations for industry can be done within hours or at most a couple of days on a standard desktop.

Pilot studies will be conducted jointly with industrial partners Mitsubishi Electric in Livingston, UK and The National Supercomputing Centre (NSC) at Wuxi, China. With Mitsubishi, the capabilities of DL_MESO for HVAC applications will be explored for both prediction and design optimization. With NSC, the main purpose is to test the consortium community codes on new supercomputing architectures so that a wide range of end-users can benefit from these codes. Fund is requested to cover the travel and subsistence as well as other research consumables. The total cost is estimated to be £10,000. Additional funding from the two industrial partners has been secured (see their letters of support).

The project will train one highly skilled postdoc who is directly funded by the grant. More importantly, funding for UKCOMES will help to sustain a research community in the field, in which PhD students and postdocs funded by other sources are trained in a rich and stimulating interdisciplinary environment. By having opportunities to attend technical meetings and workshops, they would also gain vital communication and presentation skills as well as computing skills of HEC. The project will run two open workshops and will invite people from industry and academia to attend. This will provide updated mesoscopic modelling knowledge and new software suites to various end-users.

Publications

10 25 50
 
Description • The membership has continued to increase, reflecting the consortium's catalytic effect on the mesoscale modelling and simulation community.
• The ARCHER resources have been used efficiently to produce high-quality publications.
• Software development and maintenance with SLA support have resulted in improved capabilities, international and industrial use, and reputation of LBM community codes DL_MESO, HemeLB and LB3D.
• There have been huge successes in obtaining major EU grants, when consortium members act together.
• With the establishment of an Industrial Advisory Board, the consortium as a whole has better access to industrial expertise and guidance, as well as better opportunities for industrial exploitation of research outcomes.
Exploitation Route Mainly through use of the consortium's software by industry for product development and process diagnostics.
Sectors Aerospace, Defence and Marine,Chemicals,Energy,Environment,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology,Transport

 
Description DL_MESO is UKCOMES's flagship open-source software for worldwide distribution. More than 600 licences for DL_MESO have been taken worldwide: about 31% are based in the UK, 16% mainland Europe, 18% China, 8% North America and 27% in the rest of the world. Dividing these users among their subject groups, 36% identified as engineers, 19% physicists, 22% chemists, 11% material scientists and other involved with bio-chemistry, mechanics and software. DL_MESO is being used extensively by industry, for example, in a TSB-funded industrial consortium (Unilever, Syngenta, Infineum and STFC's Hartree Centre) for Computer Aided Formulation of new products.
First Year Of Impact 2018
Sector Aerospace, Defence and Marine,Chemicals,Energy,Environment,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology,Transport
Impact Types Economic

 
Description Enhancement and Control of Turbulent Reactive Flows via Electrical Fields - A Mesoscopic Perspective
Amount £357,032 (GBP)
Funding ID EP/S012559/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 02/2019 
End 01/2022
 
Description CCP5 Summer Bursary at SHU: preparation of DL_MESO_LBE for CCP5 Summer School and multicomponent LBE development 
Organisation Sheffield Hallam University
Department Materials and Engineering Research Institute (MERI)
Country United Kingdom 
Sector Academic/University 
PI Contribution Provided advice, coding and technical support for implementing multicomponent lattice Boltzmann algorithms in DL_MESO_LBE, both pre-existing ones (for use in future CCP5 Summer Schools) and new ones to be included in later code releases
Collaborator Contribution Devised LBE-based exercises for Mesoscale Modelling Advanced Course at CCP5 Summer School using DL_MESO_LBE (in place of bespoke codes), implemented non-circular drop (fluid-filled vesicle) and high density contrast algorithms in DL_MESO_LBE (adaptions of pre-existing continuum-based algorithm for interfacial tensions between liquids). Currently working further on algorithms to expand to three-dimensions and different collision forms.
Impact New LBE exercises for CCP5 Summer School Advanced Course in Mesoscale Modelling based on DL_MESO_LBE, two-dimensional implementations of fluid-filled vesicle and fluid-fluid high density contrast algorithms in DL_MESO_LBE, workplan to continue multicomponent LBE algorithm development and implementation (including PhD studentship at SHU with external supervision from STFC DL).
Start Year 2017
 
Description External supervision of PhD student at Sheffield Hallam University 
Organisation Sheffield Hallam University
Department Materials and Engineering Research Institute (MERI)
Country United Kingdom 
Sector Academic/University 
PI Contribution Supplied DL_MESO and suggestions for first research tasks (leading to possible journal article on effects of collision algorithms on multiple-fluid LBE model)
Collaborator Contribution Entered discussion on first research tasks, attended software training on DL_MESO to start research work
Impact None so far - PhD started in November 2018, so no significant outputs to date.
Start Year 2018
 
Title DL_MESO version 2.7 
Description DL_MESO is a general purpose mesoscale simulation package written in Fortran and C++. It supports both Lattice Boltzmann Equation (LBE) and Dissipative Particle Dynamics (DPD) simulations for a wide range of phenomena. It is supplied with its own Java-based Graphical User Interface (GUI) and is capable of both serial and parallel execution. Version 2.7 was released in December 2018. 
Type Of Technology Software 
Year Produced 2018 
Open Source License? Yes  
Impact DL_MESO is a CCP5 and UKCOMES flagship open-source software project available worldwide to academic and commercial researchers. The existence of this software has led to over 100 publications to date studying a wide range of phenomena (e.g. drug loading and release, self-assembly, membrane proton exchange) at the mesoscale using LBE and DPD modelling techniques. New developments in these mesoscopic methods (e.g. cascaded LBE) have been incorporated into DL_MESO in its role as a community code for UKCOMES, which aids dissemination to the wider academic community. More than 1600 academic licences have been granted for DL_MESO (460 for the previous version), while the codes have also been used in several industrial projects related to computer aided formulation and product manufacturing. 
 
Company Name FORMERIC LIMITED 
Description Formeric Limited is an STFC Spinout Company with its registered office based in Didcot, Oxfordshire. Building upon previously carried out work on Computer Aided Formulation, Formeric will build a software platform to enable product design and development specialists (who are not necessarily experts in computational methods) to access and execute simulation and modelling tools without the need to worry about setting them up or to configure the computational infrastructure. 
Year Established 2019 
Impact None so far (founded in February 2019)
Website https://formeric.co.uk
 
Description Presentation at PRACE Winter School 2018 (Using DL_MESO) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Presentation given at PRACE Winter School on Computational Chemistry, Biochemistry and Medicinal Chemistry at National Center for Supercomputing Applications, Sofia, Bulgaria (November 2018) along with practical computing exercises.
Year(s) Of Engagement Activity 2018
URL http://scc.acad.bg/ncsa/index.php/en/levents/prace-winter-school-2018