UK Consortium on Mesoscale Engineering Sciences (UKCOMES)

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

Abstract

Understanding and predicting the mesoscopic world is at the forefront of science and engineering research that underpins an emerging technological revolution that will rival the more established micro and nano science and technology in importance. Working in the emergent field of mesoscopic simulation requires a truly multidisciplinary approach that needs to span a wide range of both spatial and temporal scales and necessitates close interaction between researchers in the physical and chemical sciences, mathematics, biology, engineering and computational science. The creation of the UK Consortium on Mesoscopic Engineering Sciences (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) hardware developments. Our work will primarily focus on the further development of the lattice Boltzmann method (LBM) within the DL_MESO package. The LBM has already demonstrated it is the ideal approach to simulating a broad range of mesoscale applications and UKCOMES will seek to transform the DL_MESO suite into a world-leading software package that will incorporate state-of-the-art algorithms for handling interfacial flows, droplet motion, non-Newtonian fluids, moving boundaries, etc. In addition, the consortium's expertise will ensure DL_MESO will run efficiently on computer platforms with more than 100,000 cores and will be able to embrace GPU technology. The impact of UKCOMES will be felt in the pharmaceutical, chemical, environmental, manufacturing and process industries and so on. Designers, developers and manufacturers will benefit from an enhanced modelling and design capability, e.g. designing future droplet-based micro-fluidic systems, novel ink jet or laser printing, spray drying and micro-encapsulation. In the longer term, the work of UKCOMES will impact simulation tools in a wide range of cognate industries concerned with multiphase, multi-species and non-equilibrium transport physics, including modern materials processing, and chemical and environmental engineering.

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. Research projects conducted within UKCOMES are in collaboration with a variety of companies including Airbus, Rolls-Royce, Siemens, Land Rover, Jaguar, TATA Steel, NextLimit, TNO Industrial Technology, EXA and ASML as well as organisations such as the Royal Society, Royal Academy of Engineering, Culham Centre for Fusion Energy, CLEANSKY (EC ITD) and EU.

The project will make LBM more accessible, affordable and capable for industrial applications. Industry users can access to the source code 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. Companies that have recently shown interest in DL_MESO include Unilever and the Institute of Materials at Taiwan.

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 on HEC. The project will run three open workshops and will invite people from industry to attend. This will provide updated mesoscopic processing knowledge and new DL_MESO functionality to the industrial user to promote the creative processing and manufacturing.

The DL_MESO code has already achieved a significant international impact through a worldwide network of users. The package has attracted over 440 registered academic users, of which 8% are based in the UK, 25% in mainland Europe and the rest outside of Europe. The proposed development within UKCOMES will significantly expand the code's capabilities for various mesoscale problems, numerical efficiency and flexibility of boundary conditions. The user base of DL_MESO is expected to increase dramatically over the next 5 years and beyond. DL_MESO has the potential to be a general purpose mesoscale modelling code that will be the First Choice of users worldwide.

Publications

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Allen R (2016) Moment-based boundary conditions for lattice Boltzmann simulations of natural convection in cavities in Progress in Computational Fluid Dynamics, An International Journal

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Allen R (2016) Moment-based boundary conditions for lattice Boltzmann simulations of natural convection in cavities in Progress in Computational Fluid Dynamics, An International Journal

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Baxter R (2013) EUDAT: A New Cross-Disciplinary Data Infrastructure for Science in International Journal of Digital Curation

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Bernabeu MO (2015) Characterization of parafoveal hemodynamics associated with diabetic retinopathy with adaptive optics scanning laser ophthalmoscopy and computational fluid dynamics. in Annual International Conference of the IEEE Engineering in Medicine and Biology Society. IEEE Engineering in Medicine and Biology Society. Annual International Conference

 
Description 1. A large number of publications, including papers in leading journals such as Progress in Energy and Combustion Science, Advanced Materials, Nano Letters, Journal of the Royal Society Interface, Soft Matter, Physical Review E. 2. New releases of UKCOMES' three major open-source, open access software suites - DL_MESO, LB3D and HemeLB, which have achieved significant global impact through more than 600 new licences taken since 2013. 3. A large number of trained PhDs and postdocs. 4. Training courses through DL_SOFTWARE and summer schools for a variety of audiences. 5. Increased industrial and international collaborations. 6. Wide-ranging media coverage, including the BBC , the Telegraph and Science Museum.
Exploitation Route 1. Insight gained into mesoscopic behabiours helps to improve fundamental understanding about the links between the microscopic world and the macroscopic world.
2. Mesoscopic modelling and simulation tools help industry and a wide range of other end-users to optimise the design of products and services, ranging from energy-saving vehicles to personalised healthcare.
Sectors Aerospace, Defence and Marine,Agriculture, Food and Drink,Chemicals,Digital/Communication/Information Technologies (including Software),Education,Energy,Environment,Healthcare,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology,Transport

URL http://www.ukcomes.org/
 
Description Models and methods developed from the research have been incorporated into UKCOMES' three major open-source, open access software suites - DL_MESO, LB3D and HemeLB, which have achieved significant global impact. DL_MESO alone has more than 600 new licences taken in 2013, about 31% being based in the UK, 16% mainland Europe, 18% China, 8% North America and 27% in the rest of the world. Among the users, 36% are identified as engineers, 19% physicists, 22% chemists, 11% material scientists and other involved with bio-chemistry, mechanics and software. It has been used by a variety of companies such as Unilever and Kodak, UKCOMES work in Advanced Materials has received media coverage in a large number of major venues, including the BBC (http://www.bbc.co.uk/news/science-environment-30397509), the Telegraph (http://www.telegraph.co.uk/news/science/science-news/11295932/New-Virtual-Laboratory-will-change-how-we-approach-material-chemistry.html) and the Science Museum (https://blog.sciencemuseum.org.uk/supercomputer-peels-away-graphenes-sticky-secrets/)
Sector Aerospace, Defence and Marine,Agriculture, Food and Drink,Chemicals,Education,Energy,Environment,Leisure Activities, including Sports, Recreation and Tourism,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology,Transport
Impact Types Cultural,Societal

 
Description "HiLeMMS": High-Level Mesoscale Modelling System
Amount £513,863 (GBP)
Funding ID EP/P022243/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 08/2017 
End 08/2020
 
Description ARCHER Resource Allocation Panel Leadership Project
Amount £150,000 (GBP)
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 03/2017 
End 09/2018
 
Description Accelerating simulations of cerebrovascular blood flow through parallelization in time
Amount £99,143 (GBP)
Funding ID eCSE11-9 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Department ARCHER Service
Sector Academic/University
Country United Kingdom
Start 11/2017 
End 10/2018
 
Description Computational Science and Engineering: Software Flagship Project Call
Amount £513,863 (GBP)
Funding ID EP/P022243/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 06/2017 
End 05/2020
 
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 First Grant
Amount £97,732 (GBP)
Funding ID EP/P024408/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 12/2017 
End 05/2019
 
Description Partnership grant
Amount $2,821,415 (USD)
Organisation King Fahd University of Petroleum and Minerals 
Sector Academic/University
Country Saudi Arabia
Start 03/2018 
End 02/2021
 
Description Pore-Scale Study of Gas Flows in Ultra-tight Porous Media
Amount £379,691 (GBP)
Funding ID EP/M021475/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 09/2015 
End 02/2019
 
Description RAE MSc Bursary Scheme
Amount £10,000 (GBP)
Funding ID GTilocca 
Organisation Royal Academy of Engineering 
Sector Charity/Non Profit
Country United Kingdom
Start 10/2015 
End 09/2016
 
Description UK Consortium on Mesoscale Engineering Sciences (UKCOMES)
Amount £331,316 (GBP)
Funding ID EP/R029598/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 06/2018 
End 05/2022
 
Description Virtual Materials Market Place (VIMMP)
Amount € 7,992,278 (EUR)
Funding ID H2020-NMBP-2016-2017 
Organisation European Commission 
Department Horizon 2020
Sector Public
Country European Union (EU)
Start 01/2018 
End 12/2021
 
Description 'Multidisciplinary and Multiple Objective Topology Optimisation 
Organisation University of Sydney
Department Sydney Medical School
Country Australia 
Sector Academic/University 
PI Contribution Exchange of information and training in in-house methods for Interactive Multi-Objective Optimisation, LBM and GPU applications
Collaborator Contribution Expertise for developing 'Multidisciplinary and Multiple Objective Topology Optimisation
Impact None as yet. Multi-disciplinary - Engineering- Computer Science; Fluid - Structure.
Start Year 2016
 
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 Hartree/IBM partnership 
Organisation IBM
Department IBM T. J. Watson Research Center, Yorktown Heights
Country United States 
Sector Private 
PI Contribution Guidance on algorithm and code operation in DL_MESO, testing of code optimisations and implementation into public DL_MESO releases
Collaborator Contribution Generic and BlueGene/Q-specific optimisation of DL_MESO codes (both DPD and LBE), developments in workflows for Computer Aided Formulation project (including interfaces for non-specialists, e.g. bench chemists)
Impact Optimised DPD and LBE codes in DL_MESO, IBM involvement in Computer Aided Formulation project
Start Year 2012
 
Description Interactive Optimisation & Visualisation 
Organisation University of Leeds
Department Centre for Critical Studies in Museums Galleries and Heritage
Country United Kingdom 
Sector Academic/University 
PI Contribution Exchange of software tools and know-how for interactive optimisation and visualisation
Collaborator Contribution Provision of software and know-how for real-time computational LBM flow analysis and visualisation
Impact None as yet Potentially Aerodynamics and Aeroacoustics
Start Year 2016
 
Description Joint research with SFTC (Daresbury Laboratory) 
Organisation Daresbury Laboratory
Country United Kingdom 
Sector Private 
PI Contribution University of Strathclyde researchers worked on this project with researchers from SFTC (Daresbury Laboratory)
Collaborator Contribution intellectual input
Impact joint publications
Start Year 2007
 
Description LBM Commercial CFD Software 
Organisation Next Limit Dynamics
Country Spain 
Sector Private 
PI Contribution Application of software as part of MSc training and research projects
Collaborator Contribution Provision of free licences to XFlow LBM CFD Software suite
Impact None as yet
Start Year 2016
 
Description Partnership project between King Fahd University of Petroleum & Minerals, Edinburgh University and Strathclyde University 
Organisation King Fahd University of Petroleum and Minerals
Country Saudi Arabia 
Sector Academic/University 
PI Contribution WE provide expertise on gas kinetic solver to understand gas transportation in shale rock and develop upscaling method to link pore-scale to reservoir-scale.
Collaborator Contribution Edinburgh University provides their expertise in molecualr dynamics to understand how gas molecules are interacting with surface and help to establish boundary conditions for gas kinetic solver we are developing. King Fahd University of Petroleum and Minerals provides research funding and expertise on geo-science.
Impact Ho, MT; Li, J; Wu, L; Reese, J; Zhang, Y (2019) A comparative study of the DSBGK and DVM methods for low-speed rarefied gas flows, Computers and Fluids 181:143-159
Start Year 2018
 
Description Partnership project between King Fahd University of Petroleum & Minerals, Edinburgh University and Strathclyde University 
Organisation University of Edinburgh
Department School of Engineering
Country United Kingdom 
Sector Academic/University 
PI Contribution WE provide expertise on gas kinetic solver to understand gas transportation in shale rock and develop upscaling method to link pore-scale to reservoir-scale.
Collaborator Contribution Edinburgh University provides their expertise in molecualr dynamics to understand how gas molecules are interacting with surface and help to establish boundary conditions for gas kinetic solver we are developing. King Fahd University of Petroleum and Minerals provides research funding and expertise on geo-science.
Impact Ho, MT; Li, J; Wu, L; Reese, J; Zhang, Y (2019) A comparative study of the DSBGK and DVM methods for low-speed rarefied gas flows, Computers and Fluids 181:143-159
Start Year 2018
 
Title DL_MESO 
Description DL_MESO is UKCOMES's flagship open-source software for worldwide distribution: a general purpose, highly scalable mesoscale simulation package for both Lattice Boltzmann Method (LBM) and Dissipative Particle Dynamics (DPD) methods. It is written in C++ for LBM and Fortran90 for DPD. It is supplied with its own Java-based Graphical User Interface (GUI) and is capable of both serial and parallel execution using MPI and/or OpenMP. 
Type Of Technology Software 
Year Produced 2013 
Open Source License? Yes  
Impact DL_MESO has been upgraded significantly through UKCOMES activities: (1) incorporation of the latest physical models; (2) assessment and validation of physical models and numerical methods in DL_MESO; (3) adaptation to new software and hardware environments. Briefly, work by UKCOMES is to ensure the accuracy, robustness and reliability of DL_MESO so that it stays at the cutting edge of mesoscale simulation. Since 2013, around 600 new licences of 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. 
URL http://www.ukcomes.org/codes
 
Title DL_MESO2.6 
Description DL_MESO is a general purpose mesoscale simulation package written in Fortran90 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 2.6 was released in November 2015. 
Type Of Technology Software 
Year Produced 2015 
Open Source License? Yes  
Impact DL_MESO is UKCOMES's flagship open-source software for worldwide distribution: a general purpose, highly scalable mesoscale simulation package for both Lattice Boltzmann Method (LBM) and Dissipative Particle Dynamics (DPD) methods [1]. It is written in C++ for LBM and Fortran90 for DPD. It is supplied with its own Java-based Graphical User Interface (GUI) and is capable of both serial and parallel execution using MPI and/or OpenMP. DL_MESO was initially developed for the UK's collaborative computational project for simulation of condensed phases (CCP5) during 2003-06. It was subsequently made available to the global community through open access. In a rapidly developing field like mesoscale modelling, the relevance and importance of DL_MESO depend on its continued upgrading in modelling capabilities and computational efficiency on new computing architectures. UKCOMES activities contribute to DL_MESO in three main aspects: (1) incorporation of the latest physical models; (2) assessment and validation of physical models and numerical methods in DL_MESO; (3) adaptation to new software and hardware environments. Briefly, work by UKCOMES is to ensure the accuracy, robustness and reliability of DL_MESO so that it stays at the cutting edge of mesoscale simulation. DL_MESO has a global user base. More than 1,100 academic licences for DL_MESO have been granted since its first release in 2004. The current version of DL_MESO (2.6) was released in November 2015 and has 59 users to date. The previous release (version 2.5) had 410 registered users from academia and industry: among them, about 20% were based in the UK, 24% mainland Europe, 19% China, 10% North America and 27% in the rest of the world. Dividing these users among their subject groups, 37% are identified as engineers, 21% physicists, 20% chemists, 12% material scientists and smaller numbers of computer scientists, earth scientists, bioscientists and mathematicians. Examples of applications include catalytic reactive flows [2], water diffusion in proton exchange membrane fuel cells [3] and proton dissociation and transfer using DPD [4]. DL_MESO is being used extensively in a TSB-funded industrial consortium (Unilever, Syngenta, Infineum and STFC's Hartree Centre) for Computer Aided Formulation of new products, using DPD as a heuristic tool for mesoscopic phase prediction to select potential product formulations for laboratory experimentation. Current work includes incorporation of various new physical models such as cascaded LBM for multiphase flow [5], a new approach to contact angle hysteresis [6] and kinetic and slip boundary conditions. Co-development with the consortium's other two open-source codes - LB3D and HemeLB - is being considered. Finally, incorporation of GPU and other computing techniques is being explored for new computing architectures, such as Intel Xeon Phi many-core accelerators [7]. 1. M. A. Seaton, R. L. Anderson, S. Metz and W. Smith, "DL_MESO: highly scalable mesoscale simulations," Molecular Simulation 39 (10), 796-821 (2013). DOI:10.1080/08927022.2013.772297 2. C. D. Stiles and Y. Xue, "Lattice Boltzmann Simulation of Transport Phenomena in Nanostructured Cathode Catalyst Layer for Proton Exchange Membrane Fuel Cells," MRS Proceedings, 1384, 25-30 (2012). DOI:10.1557/opl.2012.322 3. E. O. Johansson, T. Yamada, B. Sundén and J. Yuan, "Dissipative particle dynamics approach for non-scale membrane structure reconstruction and water diffusion coefficient estimation," International Journal of Hydrogen Energy 40 (4), 1800-1808 (2015). DOI:10.1016/j.ijhydene.2014.11.030 4. M.-T. Lee, A. Vishnyakov and A. V. Neimark, "Modeling proton dissociation and transfer using dissipative particle dynamics simulation," Journal of Chemical Theory and Computation 11 (9), 4395-4403 (2015). DOI:10.1021/acs.jctc.5b00467 5. D. Lycett-Brown, K. H. Luo, R. H. Liu and P. M. Lv, "Binary droplet collision simulations by a multiphase cascaded lattice Boltzmann method," Physics of Fluids 26 (2), 023303: 1-26 (2014). DOI: 10.1063/1.4866146* 6. J. R. Castrejón-Pita, K. J. Kubiak, A. A. Castrejón-Pita, M. C. T. Wilson and I. M. Hutchings, "Mixing and internal dynamics of droplets impacting and coalescing on a solid surface," Physical Review E 88 (2), 023023: 1-11 (2013). DOI:10.1103/PhysRevE.88.023023 7. M. Seaton, L. Mason, Z. A. Matveev and S. Blair-Chappell, "Vectorization advice", chapter 23 (pp. 441-462) in J. Reinders and J. Jeffers (ed.), "High Performance Parallelism Pearls: Multicore and Many-core Programming Approaches. Volume Two", Elsevier: Amsterdam (2015). 
URL http://www.scd.stfc.ac.uk/support/40694.aspx
 
Title FabSim 
Description We present FabSim, a toolkit developed to simplify a range of computational tasks for researchers in diverse disciplines. FabSim is flexible, adaptable, and allows users to perform a wide range of tasks with ease. It also provides a systematic way to automate the use of resourcess, including HPC and distributed resources, and to make tasks easier to repeat by recording contextual information. To demonstrate this, we present three use cases where FabSim has enhanced our research productivity. These include simulating cerebrovascular bloodflow, modelling clay-polymer nanocomposites across multiple scales, and calculating ligand-protein binding affinities. 
Type Of Technology Software 
Year Produced 2016 
Open Source License? Yes  
Impact FabSim has been used in a range of journal publications in bloodflow modelling, clay-polymer modelling, and modelling of protein-ligand binding affinities. 
URL http://www.github.com/UCL-CCS/FabSim
 
Title HemeLB 
Description The code is an open-source, parallel, lattice-Boltzmann blood flow simulator developed at the Centre for Computational Science (CCS) at UCL. It is one of the three main pieces of open source software of UKCOMES. 
Type Of Technology Software 
Year Produced 2015 
Open Source License? Yes  
Impact The HemeLB suite is able to generate 3D models of the vasculature of individual human body parts based on medical images such as an angiogram, MRI or CT scan. These models are then used to run sophisticated fluid dynamics simulations (using the Lattice Boltzmann method) which can provide accurate haemodynamic estimates for blood vessels; for example, blood pressure, flow rate, and wall shear stress at different locations. 
URL https://www.ucl.ac.uk/research-it-services/case-studies-pub/rsdt-case-study-4
 
Title LB3D 
Description LB3D is an open-source code for simulating three-dimensional simple, binary oil/water and ternary oil/water/amphiphile fluids using the Shan-Chen model for binary fluid interactions. It is written in Fortran 90 and parallelized using MPI. It supports XDR and HDF5 format for I/O. It is one of the three main pieces of open source software of UKCOMES. 
Type Of Technology Software 
Year Produced 2016 
Open Source License? Yes  
Impact It has been used by a number of research groups in the world. LB3D has been used to study self-assembly of cubic phases, micro-mixing, flow through porous media, fluid surface interactions and other problems in complex fluidics. 
URL https://ccpforge.cse.rl.ac.uk/gf/project/lb3d
 
Title LB3D: Lattice-Boltzmann three dimensional simulation of fluids 
Description LB3D provides functionality to simulate three-dimensional simple, binary oil, water and ternary oil, water and amphiphile fluids using the Shan-Chen model for binary fluid interactions. The boundary conditions available include periodic boundaries, body forcing, and bounce-back boundaries as Lees-Edwards shearing for simple and binary fluid mixtures. The software is written in Fortran 90 and parallelized using MPI. It supports XDR and HDF5 format for I/O and provides checkpoint and restart for long-running simulations. It has been ported to many supercomputers worldwide, where it has shown excellent scalability. Most recently it has been shown to scale linearly on up to 294,000 cores on the European Blue Gene/P system Jugene. LB3D is developed by the Centre for Computational Chemistry at University College London, University of Stuttgart, and the Technical University of Eindhoven. EPCC has contributed to the development of LB3D most recently as part of the "Biocolloids" project funded by EPSRC. 
Type Of Technology Software 
Year Produced 2015 
Open Source License? Yes  
Impact LB3D has been used to study self-assembly of cubic phases, micro-mixing, flow through porous media, fluid surface interactions and other problems in complex fluidics. In addition, we have implemented the moment propagation method in LB3D, which allows us to efficiently measure the effective diffusion, dispersion, and other transport properties of ionic species in electrokinetic flows. These developments have enabled us to reveal interesting phenomena in charged rocks, namely a non-monotonic dispersion coefficient and a crossover in the effective diffusion of charged tracers. The publication of these novel scientific insights is currently under preparation [Schiller and Coveney]. This research has benefitted considerably from the generous allocation of computing time on ARCHER through UKCOMES. Dr. Schiller will continue to develop and use LB3D at Clemson University, USA, thus broadening the international scientific impact of LB3D. Furthermore, the LB3D code is one of the application codes in the European H2020 Compat project http://www.compat-project.eu/, where it will be used to enable bleeding edge simulations for computational materials science research on emerging exascale HPC systems. 
URL http://ccpforge.cse.rl.ac.uk/gf/project/lb3d
 
Title LUMA 
Description The Lattice-Boltzmann Method at the University of Manchester (LUMA) project was commissioned to build a collaborative research environment in which researchers of all abilities can study fluid-structure interaction (FSI) problems in engineering applications from aerodynamics to medicine. It is built on the principles of accessibility, simplicity and flexibility. The LUMA software at the core of the project is a capable FSI solver with turbulence modelling and many-core scalability as well as a wealth of input/output and pre- and post-processing facilities. The software has been validated and several major releases benchmarked on supercomputing facilities internationally. The software architecture is modular and arranged logically using a minimal amount of object-orientation to maintain a simple and accessible software. 
Type Of Technology Software 
Year Produced 2018 
Open Source License? Yes  
Impact Software has gone on to be developed further into a new GPU-accelerated version. Will be the test bed for a new EPSRC flagship software project (HiLLeMs). It is used by PhD students as a training code. It is used by collaborators at XJTU in China and Chalmers in Sweden. 
URL https://www.sciencedirect.com/science/article/pii/S2352711018300219
 
Description "Four Day DL_SOFTWARE Workshop", 27-30 October 2015, NSCC, Guangzhou, China 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact DL_Software initiative funded by the CCP5/MCC/STFC and the British Council
Year(s) Of Engagement Activity 2015
 
Description "Three Day DL_SOFTWARE Workshop and a Hack Day", 30 November-3 December 2015, STFC DL, UK 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact DL_Software activity flagshipped by CCP5 and MCC
Year(s) Of Engagement Activity 2015
URL http://www.ccp5.ac.uk/events/
 
Description "Three Day DL_SOFTWARE Workshop", 5-7 October 2015, University of Bristol, UK 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact DL-Software initiative - CCP5/MCC
Year(s) Of Engagement Activity 2015
URL http://www.ccp5.ac.uk/events/
 
Description Computer Simulation for the Industrialist & Experimentalist 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact This meeting introduced simulation techniques to experimentalist and industrialists. It took place at DIAMOND.
Year(s) Of Engagement Activity 2016
 
Description DL_Software Hackday - Imperial College - 1 day 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Enable participants to understand model setup procedures in order to speed up their research work.
Provide advice and assistance how to modify DL_Software to meet their research needs.
Year(s) Of Engagement Activity 2016
URL https://www.ccp5.ac.uk/events
 
Description DL_Software Training - Daresbury Laboratory - 3 days 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Appreciation in providing advice and help in setting up and running simulations for the participants' research projects.
Enable participants to use DL_Software to carry out their research work.
Year(s) Of Engagement Activity 2016
URL https://www.ccp5.ac.uk/events
 
Description DL_Software Training - Imperial College - 2 days 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Appreciation in providing advice and help in setting up and running simulations for the participants' research projects.
Enable participants to use DL_Software to carry out their research work.
Year(s) Of Engagement Activity 2016
URL https://www.ccp5.ac.uk/events
 
Description DL_Software Training - QMUL - 3 days 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Provide software training and tuition to existing and potential users, giving opportunities to interact with the software developers.
Provide advice in setting up and running participant's own project work.

This event encourages the participant to have confidence to use DL_Software in their project work.
Year(s) Of Engagement Activity 2017
URL https://www.ccp5.ac.uk/events/
 
Description DL_Software Training Workshop - 9-22 February 2018 @ STFC-DL 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact The workshop was organised on behalf of CCP5 and included presenters from CCP5 and HEC-MCC funded staff within my group as well as collaborators based at ISIS and University of Bath. The event was well attended, 24 participants, with audience from UK universities as well as students from South Africa, Cameroon, Greece, Spain and Japan. The second day we held a poster evening where 16 participants brought their posters to advertise their academic research.
Year(s) Of Engagement Activity 2018
URL http://www.ccp5.ac.uk/events/training_workshop_2018_daresbury.shtml
 
Description DL_Software training @ Strathclyde University - 13-15 September 2017 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Postgraduate students
Results and Impact A DL_Software and Hack Day event attracted 15 participants.
Year(s) Of Engagement Activity 2017
URL https://www.ccp5.ac.uk/node/222
 
Description Organisation of and presentation at CECAM DPD Workshop at Daresbury Laboratory (The global DPD software landscape) 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact 36 participants from academia and industry attended a CECAM workshop "Dissipative particle dynamics: Where do we stand on predictive application?" between 24th and 26th April 2018, with the intention of asking how DPD can be used in predictive applications, what its current limitations are in that regard and what could be done in the future to overcome these limitations (e.g. new models, more advanced software).
Year(s) Of Engagement Activity 2018
URL https://www.cecam.org/workshop-1635.html
 
Description Presentation at National Supercomputing Centre in Wuxi (Introduction to DL_MESO) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Presentations on available codes for Computational Fluid Dynamics and Lattice Boltzmann (Code Saturne, DL_MESO) given at NSCC-Wuxi to ~25 people to offer software for porting to Sunway TaihuLight and use.
Year(s) Of Engagement Activity 2018
 
Description Presentation at Sichuan University (DL_MESO: Mesoscale modelling codes), November 2018 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact ~20 people attended outreach session at State Key Laboratory of Hydraulics and Mountain River Engineering, Sichuan University on available codes for Computational Fluid Dynamics and Lattice Boltzmann (Code Saturne, DL_MESO) for potential use in future research.
Year(s) Of Engagement Activity 2018
 
Description Teaching at the OpenMultiMed COST Action Training School 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact 22 students from across Europe attended the COST Action Training School in Erlangen. As part of this school, I gave a one-hour lecture specifically on multiscale bloodflow modelling.
Year(s) Of Engagement Activity 2018
URL http://openmultimed.net/3rd-openmultimed-training-school-erlangen-germany-21st-to-23rd-february-2018