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.
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.
Organisations
- University College London (Lead Research Organisation)
- UNIVERSITY OF EDINBURGH (Collaboration)
- IBM (Collaboration)
- NEXT LIMIT DYNAMICS (Collaboration)
- SHEFFIELD HALLAM UNIVERSITY (Collaboration)
- Daresbury Laboratory (Collaboration)
- UNIVERSITY OF LEEDS (Collaboration)
- King Fahd University of Petroleum and Minerals (Collaboration)
- UNIVERSITY OF SYDNEY (Collaboration)
Publications
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
Altwaijry NA
(2017)
An Ensemble-Based Protocol for the Computational Prediction of Helix-Helix Interactions in G Protein-Coupled Receptors using Coarse-Grained Molecular Dynamics.
in Journal of chemical theory and computation
Bai Z
(2023)
Theoretical exploration on the performance of single and dual-atom Cu catalysts on the CO2 electroreduction process: a DFT study.
in Physical chemistry chemical physics : PCCP
Bai Z
(2023)
Impact of oxygen and nitrogen-containing species on performance of NO removal by coal pyrolysis gas
in Process Safety and Environmental Protection
Bai Z
(2023)
Understanding mechanisms of pyridine oxidation with ozone addition via reactive force field molecular dynamics simulations
in Chemical Engineering Science
Bai Z
(2023)
Effects of nitrogen-free species on NO removal performance by coal pyrolysis gas via reactive molecular dynamics simulations
in Journal of the Energy Institute
Barbacena P
(2022)
Competition for endothelial cell polarity drives vascular morphogenesis in the mouse retina.
in Developmental cell
Bernabeu M
(2018)
PolNet: A Tool to Quantify Network-Level Cell Polarity and Blood Flow in Vascular Remodeling
in Biophysical Journal
| Title | Chain 1 undoing coil (Movie) from Large-scale molecular dynamics simulation of coupled dynamics of flow and glycocalyx: towards understanding atomic events on endothelial cell surface |
| Description | Glycocalyx has a prominent role in orchestrating multiple biological processes occurring at the plasma membrane. In this paper, an all-atom flow/glycocalyx system is constructed with the bulk flow velocity in the physiologically relevant ranges for the first time. The system is simulated by molecular dynamics using 5.8 million atoms. Flow dynamics and statistics in the presence of the glycocalyx are presented and discussed. Complex dynamic behaviours of the glycocalyx, particularly the sugar chains, are observed in response to blood flow. In turn, the motion of glycocalyx, including swing and swirling, disturbs the flow by altering the velocity profiles and modifying vorticity distributions. As a result, the initially one-dimensional forcing is spread to all directions in the region near the endothelial cell surface. Furthermore, the coupled dynamics exist not only between the flow and the glycocalyx but also within the glycocalyx molecular constituents. Finally, comparisons of shear stress distributions between one-dimer and three-dimer cases reveal that the glycocalyx controls the emergence of high shear stresses, which provides new insight into the mechanism of mechanotransduction of the glycocalyx. These findings have relevance in pathologies of glycocalyx-related diseases, for example, in renal or cardiovascular conditions. |
| Type Of Art | Film/Video/Animation |
| Year Produced | 2017 |
| URL | https://rs.figshare.com/articles/media/Chain_1_undoing_coil_Movie_from_Large-scale_molecular_dynamic... |
| Title | Chain 1 undoing coil (Movie) from Large-scale molecular dynamics simulation of coupled dynamics of flow and glycocalyx: towards understanding atomic events on endothelial cell surface. |
| Description | Glycocalyx has a prominent role in orchestrating multiple biological processes occurring at the plasma membrane. In this paper, an all-atom flow/glycocalyx system is constructed with the bulk flow velocity in the physiologically relevant ranges for the first time. The system is simulated by molecular dynamics using 5.8 million atoms. Flow dynamics and statistics in the presence of the glycocalyx are presented and discussed. Complex dynamic behaviours of the glycocalyx, particularly the sugar chains, are observed in response to blood flow. In turn, the motion of glycocalyx, including swing and swirling, disturbs the flow by altering the velocity profiles and modifying vorticity distributions. As a result, the initially one-dimensional forcing is spread to all directions in the region near the endothelial cell surface. Furthermore, the coupled dynamics exist not only between the flow and the glycocalyx but also within the glycocalyx molecular constituents. Finally, comparisons of shear stress distributions between one-dimer and three-dimer cases reveal that the glycocalyx controls the emergence of high shear stresses, which provides new insight into the mechanism of mechanotransduction of the glycocalyx. These findings have relevance in pathologies of glycocalyx-related diseases, for example, in renal or cardiovascular conditions. |
| Type Of Art | Film/Video/Animation |
| Year Produced | 2017 |
| URL | https://rs.figshare.com/articles/media/Chain_1_undoing_coil_Movie_from_Large-scale_molecular_dynamic... |
| Title | Chain 1 undoing coil (Movie) from Large-scale molecular dynamics simulation of coupled dynamics of flow and glycocalyx: towards understanding atomic events on endothelial cell surface. |
| Description | Glycocalyx has a prominent role in orchestrating multiple biological processes occurring at the plasma membrane. In this paper, an all-atom flow/glycocalyx system is constructed with the bulk flow velocity in the physiologically relevant ranges for the first time. The system is simulated by molecular dynamics using 5.8 million atoms. Flow dynamics and statistics in the presence of the glycocalyx are presented and discussed. Complex dynamic behaviours of the glycocalyx, particularly the sugar chains, are observed in response to blood flow. In turn, the motion of glycocalyx, including swing and swirling, disturbs the flow by altering the velocity profiles and modifying vorticity distributions. As a result, the initially one-dimensional forcing is spread to all directions in the region near the endothelial cell surface. Furthermore, the coupled dynamics exist not only between the flow and the glycocalyx but also within the glycocalyx molecular constituents. Finally, comparisons of shear stress distributions between one-dimer and three-dimer cases reveal that the glycocalyx controls the emergence of high shear stresses, which provides new insight into the mechanism of mechanotransduction of the glycocalyx. These findings have relevance in pathologies of glycocalyx-related diseases, for example, in renal or cardiovascular conditions. |
| Type Of Art | Film/Video/Animation |
| Year Produced | 2017 |
| URL | https://rs.figshare.com/articles/media/Chain_1_undoing_coil_Movie_from_Large-scale_molecular_dynamic... |
| Title | Initial configuration of the simulation system (Movie) from Large-scale molecular dynamics simulation of coupled dynamics of flow and glycocalyx: towards understanding atomic events on endothelial cell surface |
| Description | Glycocalyx has a prominent role in orchestrating multiple biological processes occurring at the plasma membrane. In this paper, an all-atom flow/glycocalyx system is constructed with the bulk flow velocity in the physiologically relevant ranges for the first time. The system is simulated by molecular dynamics using 5.8 million atoms. Flow dynamics and statistics in the presence of the glycocalyx are presented and discussed. Complex dynamic behaviours of the glycocalyx, particularly the sugar chains, are observed in response to blood flow. In turn, the motion of glycocalyx, including swing and swirling, disturbs the flow by altering the velocity profiles and modifying vorticity distributions. As a result, the initially one-dimensional forcing is spread to all directions in the region near the endothelial cell surface. Furthermore, the coupled dynamics exist not only between the flow and the glycocalyx but also within the glycocalyx molecular constituents. Finally, comparisons of shear stress distributions between one-dimer and three-dimer cases reveal that the glycocalyx controls the emergence of high shear stresses, which provides new insight into the mechanism of mechanotransduction of the glycocalyx. These findings have relevance in pathologies of glycocalyx-related diseases, for example, in renal or cardiovascular conditions. |
| Type Of Art | Film/Video/Animation |
| Year Produced | 2017 |
| URL | https://rs.figshare.com/articles/media/Initial_configuration_of_the_simulation_system_Movie_from_Lar... |
| Title | Initial configuration of the simulation system (Movie) from Large-scale molecular dynamics simulation of coupled dynamics of flow and glycocalyx: towards understanding atomic events on endothelial cell surface. |
| Description | Glycocalyx has a prominent role in orchestrating multiple biological processes occurring at the plasma membrane. In this paper, an all-atom flow/glycocalyx system is constructed with the bulk flow velocity in the physiologically relevant ranges for the first time. The system is simulated by molecular dynamics using 5.8 million atoms. Flow dynamics and statistics in the presence of the glycocalyx are presented and discussed. Complex dynamic behaviours of the glycocalyx, particularly the sugar chains, are observed in response to blood flow. In turn, the motion of glycocalyx, including swing and swirling, disturbs the flow by altering the velocity profiles and modifying vorticity distributions. As a result, the initially one-dimensional forcing is spread to all directions in the region near the endothelial cell surface. Furthermore, the coupled dynamics exist not only between the flow and the glycocalyx but also within the glycocalyx molecular constituents. Finally, comparisons of shear stress distributions between one-dimer and three-dimer cases reveal that the glycocalyx controls the emergence of high shear stresses, which provides new insight into the mechanism of mechanotransduction of the glycocalyx. These findings have relevance in pathologies of glycocalyx-related diseases, for example, in renal or cardiovascular conditions. |
| Type Of Art | Film/Video/Animation |
| Year Produced | 2017 |
| URL | https://rs.figshare.com/articles/media/Initial_configuration_of_the_simulation_system_Movie_from_Lar... |
| Title | Initial configuration of the simulation system (Movie) from Large-scale molecular dynamics simulation of coupled dynamics of flow and glycocalyx: towards understanding atomic events on endothelial cell surface. |
| Description | Glycocalyx has a prominent role in orchestrating multiple biological processes occurring at the plasma membrane. In this paper, an all-atom flow/glycocalyx system is constructed with the bulk flow velocity in the physiologically relevant ranges for the first time. The system is simulated by molecular dynamics using 5.8 million atoms. Flow dynamics and statistics in the presence of the glycocalyx are presented and discussed. Complex dynamic behaviours of the glycocalyx, particularly the sugar chains, are observed in response to blood flow. In turn, the motion of glycocalyx, including swing and swirling, disturbs the flow by altering the velocity profiles and modifying vorticity distributions. As a result, the initially one-dimensional forcing is spread to all directions in the region near the endothelial cell surface. Furthermore, the coupled dynamics exist not only between the flow and the glycocalyx but also within the glycocalyx molecular constituents. Finally, comparisons of shear stress distributions between one-dimer and three-dimer cases reveal that the glycocalyx controls the emergence of high shear stresses, which provides new insight into the mechanism of mechanotransduction of the glycocalyx. These findings have relevance in pathologies of glycocalyx-related diseases, for example, in renal or cardiovascular conditions. |
| Type Of Art | Film/Video/Animation |
| Year Produced | 2017 |
| URL | https://rs.figshare.com/articles/media/Initial_configuration_of_the_simulation_system_Movie_from_Lar... |
| Title | Swirling motions of selected segments (Movie) from Large-scale molecular dynamics simulation of coupled dynamics of flow and glycocalyx: towards understanding atomic events on endothelial cell surface |
| Description | Glycocalyx has a prominent role in orchestrating multiple biological processes occurring at the plasma membrane. In this paper, an all-atom flow/glycocalyx system is constructed with the bulk flow velocity in the physiologically relevant ranges for the first time. The system is simulated by molecular dynamics using 5.8 million atoms. Flow dynamics and statistics in the presence of the glycocalyx are presented and discussed. Complex dynamic behaviours of the glycocalyx, particularly the sugar chains, are observed in response to blood flow. In turn, the motion of glycocalyx, including swing and swirling, disturbs the flow by altering the velocity profiles and modifying vorticity distributions. As a result, the initially one-dimensional forcing is spread to all directions in the region near the endothelial cell surface. Furthermore, the coupled dynamics exist not only between the flow and the glycocalyx but also within the glycocalyx molecular constituents. Finally, comparisons of shear stress distributions between one-dimer and three-dimer cases reveal that the glycocalyx controls the emergence of high shear stresses, which provides new insight into the mechanism of mechanotransduction of the glycocalyx. These findings have relevance in pathologies of glycocalyx-related diseases, for example, in renal or cardiovascular conditions. |
| Type Of Art | Film/Video/Animation |
| Year Produced | 2017 |
| URL | https://rs.figshare.com/articles/media/Swirling_motions_of_selected_segments_Movie_from_Large-scale_... |
| Title | Swirling motions of selected segments (Movie) from Large-scale molecular dynamics simulation of coupled dynamics of flow and glycocalyx: towards understanding atomic events on endothelial cell surface. |
| Description | Glycocalyx has a prominent role in orchestrating multiple biological processes occurring at the plasma membrane. In this paper, an all-atom flow/glycocalyx system is constructed with the bulk flow velocity in the physiologically relevant ranges for the first time. The system is simulated by molecular dynamics using 5.8 million atoms. Flow dynamics and statistics in the presence of the glycocalyx are presented and discussed. Complex dynamic behaviours of the glycocalyx, particularly the sugar chains, are observed in response to blood flow. In turn, the motion of glycocalyx, including swing and swirling, disturbs the flow by altering the velocity profiles and modifying vorticity distributions. As a result, the initially one-dimensional forcing is spread to all directions in the region near the endothelial cell surface. Furthermore, the coupled dynamics exist not only between the flow and the glycocalyx but also within the glycocalyx molecular constituents. Finally, comparisons of shear stress distributions between one-dimer and three-dimer cases reveal that the glycocalyx controls the emergence of high shear stresses, which provides new insight into the mechanism of mechanotransduction of the glycocalyx. These findings have relevance in pathologies of glycocalyx-related diseases, for example, in renal or cardiovascular conditions. |
| Type Of Art | Film/Video/Animation |
| Year Produced | 2017 |
| URL | https://rs.figshare.com/articles/media/Swirling_motions_of_selected_segments_Movie_from_Large-scale_... |
| Title | Swirling motions of selected segments (Movie) from Large-scale molecular dynamics simulation of coupled dynamics of flow and glycocalyx: towards understanding atomic events on endothelial cell surface. |
| Description | Glycocalyx has a prominent role in orchestrating multiple biological processes occurring at the plasma membrane. In this paper, an all-atom flow/glycocalyx system is constructed with the bulk flow velocity in the physiologically relevant ranges for the first time. The system is simulated by molecular dynamics using 5.8 million atoms. Flow dynamics and statistics in the presence of the glycocalyx are presented and discussed. Complex dynamic behaviours of the glycocalyx, particularly the sugar chains, are observed in response to blood flow. In turn, the motion of glycocalyx, including swing and swirling, disturbs the flow by altering the velocity profiles and modifying vorticity distributions. As a result, the initially one-dimensional forcing is spread to all directions in the region near the endothelial cell surface. Furthermore, the coupled dynamics exist not only between the flow and the glycocalyx but also within the glycocalyx molecular constituents. Finally, comparisons of shear stress distributions between one-dimer and three-dimer cases reveal that the glycocalyx controls the emergence of high shear stresses, which provides new insight into the mechanism of mechanotransduction of the glycocalyx. These findings have relevance in pathologies of glycocalyx-related diseases, for example, in renal or cardiovascular conditions. |
| Type Of Art | Film/Video/Animation |
| Year Produced | 2017 |
| URL | https://rs.figshare.com/articles/media/Swirling_motions_of_selected_segments_Movie_from_Large-scale_... |
| 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 | Influence on National Engineering Policies |
| Geographic Reach | National |
| Policy Influence Type | Contribution to a national consultation/review |
| 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 | 07/2017 |
| End | 08/2021 |
| 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 | 05/2017 |
| 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 | 06/2019 |
| 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 | Mechanisms and Synthesis of Materials for Next-Generation Lithium Batteries Using Flame Spray Pyrolysis |
| Amount | £387,989 (GBP) |
| Funding ID | EP/T015233/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 02/2021 |
| End | 03/2024 |
| 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 | 08/2015 |
| 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 | 09/2015 |
| End | 09/2016 |
| Description | Software Environment for Actionable & VVUQ-evaluated Exascale Applications (SEAVEA) |
| Amount | £728,469 (GBP) |
| Funding ID | EP/W007711/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 07/2021 |
| End | 07/2024 |
| Description | SysGenX: Composable software generation for system-level simulation at exascale |
| Amount | £979,027 (GBP) |
| Funding ID | EP/W026635/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 12/2021 |
| End | 11/2025 |
| 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 | 05/2018 |
| End | 05/2022 |
| Description | UK Consortium on Mesoscale Engineering Sciences (UKCOMES) |
| Amount | £338,586 (GBP) |
| Funding ID | EP/X035875/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 01/2023 |
| End | 12/2026 |
| 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 | Wetting of Auxetic Metamaterials |
| Amount | £439,269 (GBP) |
| Funding ID | EP/T025158/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 03/2021 |
| End | 02/2024 |
| Title | FabSim3 |
| Description | FabSim3 is an automation toolkit for computational research. |
| Type Of Material | Improvements to research infrastructure |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| Impact | See paper. |
| URL | https://fabsim3.readthedocs.io |
| Title | An unified lattice Boltzmann model |
| Description | A unified lattice Boltzmann model has been developed. A software suite based on the model has been constructed, entitled "Unified Cascaded Lattice Boltzmann Model". |
| Type Of Material | Computer model/algorithm |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| Impact | The model has been widely adopted and the software UCLBM has been widely used. |
| URL | https://doi.org/10.1098/rsta.2020.0397 |
| 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 | EasyVVUQ v0.5 |
| Description | Python 3 library to facilitate verification, validation and uncertainty quantification (VVUQ) for a wide variety of simulations. |
| Type Of Technology | Software |
| Year Produced | 2019 |
| Open Source License? | Yes |
| URL | https://zenodo.org/record/3722092 |
| Title | EasyVVUQ v0.5 |
| Description | Python 3 library to facilitate verification, validation and uncertainty quantification (VVUQ) for a wide variety of simulations. |
| Type Of Technology | Software |
| Year Produced | 2019 |
| Open Source License? | Yes |
| URL | https://zenodo.org/record/3722091 |
| 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 | FabSim3 v3.6 |
| Description | FabSim3 is a Python-based automation toolkit for scientific simulation and data processing workflows, licensed under the BSD 3-clause license. Among other things, FabSim3 supports the use of simple one-liner commands to: Enable execution of simulation and analysis tasks on supercomputers. Establish and run coupled models using the workflow automation functionalities. Organize input, output and environment information, creating a consistent log and making it possible by default to repeat/reproduce runs. Perform large ensemble simulations (or replicated ones) using a one-liner command. Users can perform complex remote tasks from a local command-line, and run single jobs, ensembles of multiple jobs, and dynamic workflows through schedulers such as SLURM, PBSPro, LoadLeveller and QCG. FabSim3 stores machine-specific configurations in the repository, and applies it to all applications run on that machine. These configurations are updated by any contributor who feels that a fix or improvement is required. |
| Type Of Technology | Software |
| Year Produced | 2022 |
| Open Source License? | Yes |
| Impact | FabSim3 is in use across a range of EU and UK research projects. |
| URL | https://fabsim3.readthedocs.io/en/latest/ |
| Title | Flu And Coronavirus Simulator v2.0.0 |
| Description | FACS is an agent-based modelling code that models the spread of flu and coronaviruses in local regions. Up to now, we have used it to model the spread of Covid-19 in a range of London boroughs. The code can be repurposed to model other regions, and its current (sequential) implementation should be able to run up to 500,000 households within a reasonable time frame. It also supports vaccination programmes, track and trace and mutated versions of the virus. What sets FACS apart from many other codes is that we have a partially automated location extraction approach from OpenStreetMaps data (the scripts reside at https://www.github.com/djgroen/covid19-preprocess), that we resolve a wide range of different location types (e.g., supermarkets, offices, parks, schools, leisure locations and hospitals) and that we have a specific algorithm for modeling infections within these locations, taking into account the physical size of each location. V2.0.0 is the first version that supports parallel execution using MPI. |
| Type Of Technology | Software |
| Year Produced | 2022 |
| Open Source License? | Yes |
| Impact | FACS is in use across several trials in the EU-funded STAMINA project. |
| URL | https://facs.readthedocs.io |
| 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 |
| Title | iPACT-Platform/PIKS2D: The initial release |
| Description | A 2D pore-scale iterative BGK-equation solver using the discrete velocity method. |
| Type Of Technology | Software |
| Year Produced | 2021 |
| Open Source License? | Yes |
| Impact | The developed software has been used by College of Petroleum Engineering and Geosciences, King Fahd University of Petroleum & Minerals to quantify flow properties of porous media. |
| URL | https://zenodo.org/record/4483408 |
| Title | iPACT-Platform/PIKS2D: The initial release |
| Description | A 2D pore-scale iterative BGK-equation solver using the discrete velocity method. |
| Type Of Technology | Software |
| Year Produced | 2021 |
| URL | https://zenodo.org/record/4483407 |
| Title | iPACT-Platform/PIKS3D: iPACT-Platform / PIKS3D |
| Description | First version |
| Type Of Technology | Software |
| Year Produced | 2022 |
| Open Source License? | Yes |
| Impact | This is a 3D pore-scale direct simulation solver using the discrete velocity method, which is highly parallel with two-level parallelization. The rarefied effects can be properly considered and the digital image of the porous media can be directly used. The code has been used by global oil/gas institutions. |
| URL | https://zenodo.org/record/6339242 |
| 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 | 2021 UKCOMES International Summer Workshop on Mesoscale Modelling and Simulation |
| 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 two-day workshop presented progress made by UKCOMES members in the presenting months. It also featured invited keynote lectures given by experts within and outside of UKCOMES. |
| Year(s) Of Engagement Activity | 2021 |
| Description | 2022 UKCOMES Spring International Workshop on Mesoscale Modelling and Simulation |
| 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 | This two-day workshop covered mesoscale modelling and simulation and their applications in a wide range of fields. Presentations were given by UKCOMES members and invited external experts. Progresses made using ARCHER2 were highlighted. |
| Year(s) Of Engagement Activity | 2022 |
| 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 | International Online Workshop on "Towards Exascale Simulation of Integrated Engineering Systems at Extreme Scale" |
| 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 | The Workshop on "Towards Exascale Simulation of Integrated Engineering Systems at Extreme Scales" was held online during 21 - 22 January, 2021 from a large audience from academia, industry and UKRI reps. In this workshop, leading experts in the field from China, Europe and USA as well as the UK showcased recent efforts in the development of modelling methodologies, computer algorithms, software interfaces, and software/hardware co-design in preparation for the arrival of exascale computing. Cutting-edge simulations of engineering systems at extreme time and length scales were demonstrated. Finally, existing gaps and remaining issues were identified, which called for further discussions and actions in the field. |
| Year(s) Of Engagement Activity | 2021 |
| URL | https://excalibur-sle.github.io |
| 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 |