Addressing Challenges Through Effective Utilisation of High Performance Computing - a case for the UK Consortium on Turbulent Reacting Flows (UKCTRF)

Lead Research Organisation: Newcastle University
Department Name: Sch of Engineering

Abstract

The new expanded UK Consortium on Turbulent Reacting Flows (UKCTRF) will further utilise the developments of High-Performance Computing (HPC) to offer improved fundamental understanding and modelling of turbulent reacting flows, which are pivotal in the effective usage of energy resources, development of reliable fire safety measures, and manipulation of the combustion processes to ensure environmental friendliness. These challenges are multi-faceted, and will require collaboration across a wide range of scientific areas. The UKCTRF brings together 40 experts (PI, 6 Co-Investigators, and 33 members) across 19 UK institutions, experienced in using HPC to enable concerted collaborative Computational Fluid Dynamics (CFD)-related fundamental and applied research on turbulent reacting flows to reduce duplication, and tackle challenges grander than individual attempts. Since its inception in 2014, the UKCTRF has achieved significant scientific and industrial impact with over 400 journal and conference papers which utilised ARCHER. The President of the Combustion Institute, Prof. J.F. Driscoll, has stated in his support letter that the publications of the UKCTRF members are among the best which help develop the minds of young researchers and the support letter from Rolls Royce states that as a result of the UKCTRF significant progress was made in the prediction of combustion phenomena with the help of HPC. Over the next 4 years, the consortium's goals are to: (i) further utilise HPC resources to conduct world-leading turbulent reacting flow research involving Reynolds Averaged Navier-Stokes (RANS), Large Eddy Simulation (LES) and Direct Numerical Simulation (DNS); (ii) extract fundamental physical insights from simulations to develop high-fidelity modelling methodologies to study turbulent reacting flows relevant to power production, transportation and fire safety engineering; and (iii) ensure a forward-looking software development strategy to develop computationally efficient algorithms, and effectively exploit current and future developments of HPC hardware. The proposed research will build on the foundations of the current UKCTRF (2014-2019) and Flagship Software development (EP/P022286/1) projects and will address universal challenges of energy efficiency, sustainability and high-fidelity fire safety. The progress in HPC will enable this new incarnation of UKCTRF to reinforce existing strengths, but also address the following timely intellectual and industry-driven challenges: (i) simulation and modelling of multi-phase reacting flows (e.g. droplet and pulverised coal/biomass combustion); (ii) combustion analysis of biogas and low calorific fuels derived from coal gasification; (iii) flame-wall interaction; and (iv) combustion at elevated pressures, which have only recently become accessible due to the advancement of HPC.

Planned Impact

The major impacts of this research endeavour are summarised as follows:
(i) Fundamental understanding and modelling of turbulent reacting flows: The research activities in the UKCTRF will contribute to all the major modelling strategies (e.g. flamelets, Conditional Moment Closure and Probability Density Function) of turbulent reacting flows. The high-fidelity computational methodologies developed in the project will lead to accurate prediction from CFD simulations, which can help in the design of IC engines and gas turbines for better efficiency and environment friendliness and in the abatement of fire and explosion hazards. This suggests that the findings of this research endeavour will be of particular interest to power plant and automobile sectors of the industry (e.g. Rolls Royce, Siemens and Shell etc.). The research outcomes will be disseminated through participation of the consortium members in international conferences (Int. Comb. Symp., Int. Col. Dyn. Explosions and Reactive Systems, Med. Comb. Symp., Eur. Comb. Meeting, SIAM Num. Comb. Conf. etc.) and their publication in reputed scientific journals (Comb. Flame, Comb. Sci. Tech., Comb. Theor. Model., J. Fluid Mech., Phys. Fluids etc.) The research will also be presented by the members in the meetings of the British Combustion Institute and the Institute of Physics to attract attention from the automotive, gas turbine and fire-safety industry in the UK. The DNS and LES databases resulting from the project will be made available to other interested researchers upon request. Dissemination will take place also through the meetings of the Combustion Science and Technology Special Interests Group of the UK Fluids Network (EP/N032861/1), which will be especially utilised to attract new members and initiate collaboration with experimentalists.
(ii)IC-engine, gas turbine and fire related applications: The design-cycles of modern combustors and fire-safety engineering measures depend heavily on the predictive capability of advanced CFD calculations. The fundamental physical insights and high-fidelity models resulting from this project will have maximum benefit for manufacturers of new generation IC-engines (especially because conventional Petrol and Diesel engines will be phased out by 2040 in the UK) and gas turbines, who are engaged in developing new low-pollution and high efficiency engines, and also influence the design of safety measures for fire and explosion hazards in modern buildings and tunnels. The technological advancements of this consortium will also help the UK based industries (e.g. Renuda, Rolls Royce, Siemens, Shell etc.), which will also bring a long-term benefit for society. The computational data will be shared to other research groups, and will play a significant role in devising and calibrating new models to carry out high-fidelity simulations. Finally, the CFD software community, who use state-of-the-art combustion models in their codes to yield high-fidelity predictions, will be benefited by the research.
(iii) Manpower development: The proposed project is based on the collaboration between the different turbulent reacting flow research groups in the UK, which will ensure an extensive knowledge exchange between Consortium members and the PhD students and RAs working in this project. This will not only broaden the expertise of the investigators but also be highly valuable for the RAs and PhD students for their academic and career development. The RAs and PhD students will receive extensive training on a variety of topics such as advanced thermo-fluid mechanics, turbulence, reduced chemistry, and combustion model development. They will also learn advanced techniques for high performance computing, which will improve their analytical and mathematical skills. This project lays substantial emphasis on the development of both technical and transferable skills of the RAs and PhD students, which, in turn, increases the chances of their employability.

Publications

10 25 50
 
Description The UKCTRF will offer a step change in the fundamental understanding and high-fidelity modelling of turbulent reacting flows by efficiently utilising developments in HPC through a concerted collaborative and complementary research to reduce duplication, and tackle challenges grander than individual attempts. Specific objectives are:
• World-leading research on computational simulation and modelling of turbulent reacting flows in the UK using HPC
? DNS/LES of premixed, non-premixed, partially-premixed flames and multi-phase (e.g. droplet, coal, biomass) combustion.
? Using physical insights from DNS to develop high-fidelity models for RANS and LES simulations.
? Highly parallel RANS/LES simulations equipped with high-fidelity combustion models which can contribute to the design of highly-efficient, environmentally-friendly IC engines, gas turbines and reliable improved fire-safety measures.
? Make high-fidelity computational tools available to UK industries to design new generation combustion devices, thus exploiting the expanding world-wide energy market and contributing to the UK economy.
• Creating a forum for collaborative and complementary turbulent reacting flow research in the UK
? A platform to share HPC expertise and sustain the UK's world-leading status in computational reacting flow research.
? To support both externally funded projects and internal projects without dedicated HPC support.
? Development of highly-skilled people (RAs and PhD students), who will contribute positively to the UK economy and turbulent reacting flow research for many years to come.
? Develop a forward-looking collaborative software development strategy to efficiently exploit future HPC hardware.
Exploitation Route The new incarnation of UKCTRF will expand its user base and application areas, and strengthen the UK's world-leading status (see PCI's letter of support) in turbulent reacting flow (TRF) research. The consortium will continue to be a platform to collaborate and share expertise within the TRF research community in the UK so that the HPC resource is efficiently utilised, duplication of research is avoided, and translation of research outcomes to technology development can be expedited. The proposed research programme is divided into three work packages which will continue throughout the duration of the consortium, and address both fundamental and applied research, alongside forward-looking software development for new computer architectures. The computational time allocated to this consortium will support both externally funded (e.g. GCRF, industrial) and internal (e.g. University PhD) projects without dedicated HPC support. This consortium aims not just to increase the fundamental understanding and improve the modelling of turbulent reacting flows, but also to make considerable long-term societal impact in terms of energy efficiency and environmental friendliness. Novel computational tools originating from this research will aid UK-based manufacturers (e.g. Rolls Royce, Shell, Siemens) to design safe, reliable, energy-efficient and environmentally-friendly devices to exploit the expanding world-wide energy market and contribute to the UK economy. The proposed research lays great importance on the development of highly-skilled people in the form of Research Associates (RAs) and PhD students, who will contribute positively to the UK economy and reacting flow research for many years to
Sectors Aerospace

Defence and Marine

Chemicals

Education

Energy

Transport

URL http://www.ukctrf.com
 
Description The current incarnation of UK Consortium on Turbulent Reacting Flows (UKCTRF) was launched on the 8th of January 2019 upon the successful outcome of EP/R029369/1: Addressing Challenges Through Effective Utilisation of High Performance Computing - a case for the UK Consortium on Turbulent Reacting Flows (involving 15 UK institutions, 1 Principal Investigator and 34 Co-Investigators), which was submitted to the Engineering and Physical Sciences Research Council (EPSRC) in response to the High End Computing (HEC) call. The new expanded UK Consortium on Turbulent Reacting Flows utilised the developments of High-Performance Computing (HPC) to offer improved fundamental understanding and modelling of turbulent reacting flows, which are pivotal in the effective usage of energy resources, development of reliable fire safety measures, and manipulation of the combustion processes to ensure environmental friendliness. These challenges are multi-faceted and require collaboration across a wide range of scientific areas. The UKCTRF brought together 43 experts (PI, 6 Co-Investigators, and 36 members) across 19 UK institutions, experienced in using HPC to enable concerted collaborative Computational Fluid Dynamics (CFD)-related fundamental and applied research on turbulent reacting flows to reduce duplication, and tackle challenges grander than individual attempts. Since its inception in 2014, the UKCTRF has achieved significant scientific and industrial impact with over 450 journal and conference papers which utilised ARCHER. The President of the Combustion Institute (PCI), Prof. J.F. Driscoll, has stated in his support letter that the publications of the UKCTRF members are among the best which help develop the minds of young researchers and the support letter from Rolls Royce states that as a result of the UKCTRF significant progress was made in the prediction of combustion phenomena with the help of HPC. Over the duration of the project, the consortium achieved to produce: (i) world-leading turbulent reacting flow research involving Reynolds Averaged Navier-Stokes (RANS), Large Eddy Simulation (LES) and Direct Numerical Simulation (DNS) utilising the advancements of HPC; (ii) extract fundamental physical insights from simulations to develop high-fidelity modelling methodologies to study turbulent reacting flows relevant to power production, transportation and fire safety engineering; and (iii) ensure a forward-looking software development strategy to develop computationally efficient algorithms, and effectively exploit current and future developments of HPC hardware. The proposed research was built on the foundations of the previous incarnation of UKCTRF (EP/K025163/1, which ran between 2014-2019) and Flagship Software development (EP/P022286/1) grants and addressed universal challenges of energy efficiency, sustainability and high-fidelity fire safety. The progress in HPC enabled UKCTRF to reinforce existing strengths but also addressed the following timely intellectual and industry-driven challenges: (i) simulation and modelling of multi-phase reacting flows (e.g. droplet and pulverised coal/biomass combustion); (ii) combustion analysis of biogas and low calorific fuels derived from coal gasification; (iii) flame-wall interaction; and (iv) combustion at elevated pressures, which have only recently become accessible due to the advancement of HPC.
First Year Of Impact 2019
Sector Aerospace, Defence and Marine,Education,Energy,Environment
Impact Types Economic

 
Title Research data supporting "Automated Calibration of a Poly(oxymethylene) Dimethyl Ether Oxidation Mechanism Using the Knowledge Graph Technology" 
Description The zip file contains the "mechanism.txt" file, which is a chemical mechanism in CHEMKIN-format plain text file. The mechanism was calibrated using the developed framework in "Automated Calibration of a Poly(oxymethylene) Dimethyl Ether Oxidation Mechanism Using the Knowledge Graph Technology". An ontological representation for combustion experiments, OntoChemExp, was developed that allows for the semantic enrichment of experiments within the J-Park simulator (JPS, theworldavatar.com), an existing cross-domain knowledge graph. OntoChemExp is fully capable of supporting experimental results in the Process Informatics Model (PrIMe) database. A set of software agents are developed to perform experimental result retrieval, sensitivity analysis, and calibration tasks. It should be noted that the chemical model should only be used as a whole and individual rate parameters should not be used outside of this model. This particularly applies to reactions whose rates are well-established in the literature, with relatively narrow uncertainty bounds. See the main manuscript for more details. 
Type Of Material Database/Collection of data 
Year Produced 2021 
Provided To Others? Yes  
URL https://www.repository.cam.ac.uk/handle/1810/319572