Welcome from the Computational Modelling Group

A picture showing several members of the CoMo Group

Welcome to the website of the CoMo Group. We develop and apply modern numerical methods to problems arising in Chemical Engineering. The overall aim is to shorten the development period from research bench to the industrial production stage by providing insight into the underlying physics and supporting the scale-up of processes to industrial level.

The group currently consists of 21 members from various backgrounds. We are keen to collaborate with people from both within industry and academia, so please get in touch if you think you have common interests.

The group's research divides naturally into two inter-related branches. The first of these is research into mathematical methods, which consists of the development of stochastic particle methods, computational fluid dynamics and quantum chemistry. The other branch consists of research into applications, using the methods we have developed in addition to well established techniques. The main application areas are reactive flow, combustion, engine modelling, extraction, nano particle synthesis and dynamics. This research is sponsored on various levels by the UK, EU, and industry.

Markus Kraft's Signature
Markus Kraft - Head of the CoMo Group

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Preprint 255 published

14 May 2020
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Preprint 255, ''The effect of poly(oxymethylene) dimethyl ethers (PODE3) on soot formation in ethylene/PODE3 laminar coflow diffusion flames'', has been published!

Abstract

This paper investigates the effect of poly(oxymethylene) dimethyl ether (PODE3) on soot formation in atmospheric pressure ethylene/PODE3 laminar coflow diffusion flames. The flames were fuelled using ethylene/PODE3 mixtures, where up to 20% of the total carbon in the mixture was substituted with PODE3. Flame temperature measurements suggest that differences in the soot formation in the flames are more likely due to a chemical effect rather than a temperature effect. Colour ratio pyrometry and differential mobility spectrometry were used to measure the soot volume fraction (SVF) and the particle size distribution (PSD) of the flames. PODE3 was observed to be effective in reducing soot formation due to its high oxygen content and the absence of carbon-carbon bonds as per previous engine studies. However, for the laboratory flames studied in this work, it was observed that introducing low levels of PODE3 actually increased the amount of soot. When PODE3 was blended with ethylene at 5%, there was an increase of about 10% in the SVF and about 6% in average particle size compared to the pure ethylene flame. Consideration of the chemical pathways suggests that this interaction is specific to C2 chemistry. Only when the amount of PODE3 was increased to 10% did the SVF decrease. A further increase in PODE3 to 20% was observed to inhibit the particle growth, with the maximum average particle size decreasing by about 73%. The results suggest that blending sufficient amounts of PODE3 with fuels could reduce soot formation, but that the use of too little PODE3 could increase soot formation in the cases of fuels that produce a substantial amount of C2 species in fuel-rich regions of an engine. The data set reported with this paper includes, for the first time, PSD data for the International Sooting Flame Workshop coflow laminar diffusion flame (ISF-4 coflow 3).

Prof. Kraft elected Fellow of the Combustion Institute

26 February 2020
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Head of the CoMo group Professor Markus Kraft has been elected a Fellow of The Combustion Institute for outstanding and influential research in soot chemistry and computational modelling of engine combustion.

To be considered for this award, researchers must be active participants of The Combustion Institute, whether through publishing in affiliated journals, attending the International Symposia on Combustion or attending section meetings.

Professor Kraft has contributed significantly towards the detailed modelling of combustion synthesis of nanoparticles. He has a strong interest in the area of computational modelling and optimisation targeted towards developing carbon abatement and emissions reduction technologies for the automotive, power and chemical industries.

The 27 new Fellows for 2020 were announced on 17th February.

Supercharging decarbonisation through intelligent technologies

14 February 2020
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Integrating digital tools into the world’s energy systems could reduce carbon emissions by more than 50 per cent, a new review has found.

The review re-assesses the famous marginal abatement cost curve (MACC) popularised by McKinsey and finds that digitalisation of energy systems completely alters the curve, thanks to the creation of novel pathways for the transition to low-carbon energy. If cyber-physical systems are integrated into our energy systems, carbon abatement potential can be expected to increase by 20 per cent, rising to 30 per cent when artificial intelligence (AI) is included.

MACCs illustrate both the cost and potential of various carbon dioxide reduction strategies and are used by policy makers to assess which paths to pursue. The addition of cyber-physical systems –digital technologies that interact with the physical world – is a substantial update to the MACC and further establishes it as an indispensable tool for those working on decarbonisation.

Decarbonising the world’s energy systems is a crucial part of mitigating climate change through the reduction of greenhouse gas emissions. While decarbonisation is non-negotiable if climate breakdown is to be halted, it must be balanced with ensuring economic stability and a smooth transition to sustainable energy.

Digital technologies such as big data, machine learning and the Internet of Things hold immense potential to help us meet this challenge. Their applications range from helping to reduce our power bills by employing smart meters in the home, to assisting with peer-to-peer energy trading between power stations via blockchain.

An international team of researchers from Singapore, Switzerland, the UK and the US found that while existing digital technologies have numerous and effective applications when considered individually, the potential reduction of carbon emissions is multiplied when they are combined. Such combinations are called cyber-physical systems – interacting networks of physical infrastructure and computers that allow for smarter analysis, decision-making and optimisation of energy systems.

Introducing AI into these cyber-physical systems can lead to further carbon savings; up to 30 per cent more than without AI. This combination of technologies creates what is dubbed “intelligent cyber-physical systems”. Benefits include more resilient infrastructure and operational flexibility, among others.

Enhanced renewable energy forecasting is one good example of how an intelligent cyber-physical system can be applied. The wind and solar energy sectors have seen much growth and while the price of these technologies has come down, the intermittent nature of this type of power has limited its application. The integration of backup energy systems (natural gas plants, for example) or energy storage technologies is required. Intelligent cyber-physical technologies, in particular machine learning, could help with this integration through improved forecasting of solar and wind variability.

Other large energy systems such as power plants can also benefit. When applied to carbon capture and storage plants, for example, these technologies can convert operational data into actionable intelligence, thereby reducing costs and improving energy efficiency through improved processes.

Cyber-physical systems, especially those combined with AI, provide the much-needed boost required for countries to meet their decarbonisation and emissions targets. It is now up to policy makers to take this forward by incentivising the deployment of these technologies to combat climate change.

“The Impact of Intelligent Cyber-Physical Systems on the Decarbonization of Energy” (DOI: 10.1039/c9ee01919g) is published in Energy & Environmental Science by researchers from University of Cambridge, Cambridge Centre for Advanced Research and Education in Singapore Ltd, Swiss Academy of Sciences, Princeton University, National University of Singapore and Nanyang Technological University.

Prof. Kraft presents at inaugural Energy and AI conference

10 February 2020
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Professor Markus Kraft, head of the CoMo group, recently attended The First International Conference on Energy and AI, held in Tianjin, China in early January. Professor Kraft was an invited speaker at the conference and gave a plenary talk on the topic of intelligent decarbonisation. The conference covered such topics as digital twins in energy systems, Internet of Things and cyber-physical systems, all of which have particular relevance for CARES’ J-Park Simulator project.

The conference also saw the launch of a new international journal, Energy and AI. Professor Kraft is on the Editorial Board, which had their first meeting during the conference. An open-access journal by Elsevier, Energy and AI invites submissions of articles, reviews and short communications at the interface of energy and artificial intelligence.

Carbon Nanomaterials Graduate Student Award

06 December 2019
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Kimberly Bowal has been awarded a Carbon Nanomaterials Graduate Student Award at the recent AIChE Annual Meeting. Kimberly received the 2nd place prize in this competition for her presentation on "Investigating the self-assembly and structure of nanoparticles containing fullerene-like molecules".

The AIChE Annual Meeting is the premier educational forum for chemical engineers, attracting academic and industrial attendees from all over the world to discuss leading research and new technologies. This year's meeting in Orlando, Florida hosted nearly 6000 attendees across 22 divisions and forums.

Kimberly Bowal and Astrid Boje presented talks and posters from the University of Cambridge Computational Modelling Group:

  • Detailed Population Balance Modelling Using a Hybrid Particle Model, by A. Boje
  • Investigating the self-assembly and structure of nanoparticles containing fullerene-like molecules, by K. Bowal
  • Soot particle structure: Insights from molecular dynamics and Monte Carlo simulations, by K. Bowal
  • Formation and growth of carbonaceous particles in a flame environment, by K. Bowal
  • Mixed aromatic clusters: Insights into the core-shell morphology of soot, by K. Bowal
  • Photo: Kimberly (second from right) with judges and fellow awardee.

    CoMo group wins Gaydon Award, again

    27 September 2019
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    Our paper

    Gaydon Award certificate

    has been awarded the Gaydon Prize by the British Section of the Combustion Institute (CI(BS)), for "the most significant UK contribution to the 37th International Symposium on Combustion, 2018".

    The paper investigates through theoretical calculations the potential role of curvature of polycyclic aromatic hydrocarbons - the constituent molecules of soot particles - played in the inception of new soot particles, a process which remains poorly understood.

    The award was presented at the 5th Meeting of the UK Fluids Network Special Interest Group on Combustion Science, Technology and Applications at the Department of Engineering Science, University of Oxford, on Tuesday 24 September 2019.

    This is the second time the CoMo group has received this award. The first time, in 2007, it was also for a paper on soot.

    Prof. Kraft wins prestigious German research prize

    27 August 2019
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    Professor Markus Kraft, head of the CoMo group and Director of CARES, has received one of Germany's top research prizes, the Friedrich Wilhelm Bessel Research Award. The award is given in recognition of an outstanding record of scientific achievement for internationally renowned scientists, particularly those whose work is expected to have a formative influence on their discipline.

    Professor Kraft was awarded the prize in June at the opening ceremony of the Alexander von Humboldt Foundation's annual conference, held at Freie Universität in Berlin. The ceremony was attended by German Chancellor Angela Merkel, who gave the opening speech. Professor Kraft's visit to Germany was hosted by Professor Christof Schulz, the director of the reactive fluids research group at the Institute for Combustion and Gas Dynamics, University of Duisburg-Essen.

    Award recipients are invited to collaborate with colleagues on a long-term research project in Germany. One aim of Professor Kraft's proposed collaboration is to develop detailed multi-scale models which are able to describe the influence of operating conditions of a reactor or burner on the chemical growth and the product properties of inorganic (e.g. titania) and organic nanoparticles (e.g. soot and carbon black). Such models can be used, among other applications, to optimise nanoparticle properties with respect to energy requirements, emissions and product quality. For example, nanoparticle films created from a laminar burner can be used as (electro)catalysts. This process has the potential to be applied in industry as it is easily scaled up.

    Professor Kraft's early research career was spent in Germany, where he completed his Doctor rerum naturalium (equivalent to a PhD in Natural Sciences) in Chemistry at University of Kaiserslautern. He subsequently worked at the University of Karlsruhe and the Weierstrass Institute for Applied Analysis and Stochastics in Berlin. In 1999 Professor Kraft became a lecturer in the Department of Chemical Engineering, University of Cambridge. He is now a professor in the department and leads the Cambridge CARES programme in Singapore.

    Photo: Professor Kraft receiving his award from Hans-Christian Pape, President of the Alexander von Humboldt Foundation. Credit: © Jens Jeske/Humboldt-Stiftung

    Best student oral presentation at the Carbon conference 2019

    14 August 2019
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    PhD student Jacob Martin has won the 2019 Mrozowski Award for best oral presentation at the 2019 Carbon conference. The Mrozowski Award is for best oral presentation by a student at international carbon conferences organised and/or sponsored by the American Carbon Society.

    Carbon is the world’s premier conference on carbon science, running annually with 450-600 attendees from around the world. This year’s conference ran for six days in Lexington, Kentucky and hosted more than 200 presentations, along with poster sessions. Jacob attended Carbon with fellow PhD student Angiras Menon. Jacob and Angiras presented a number of talks from the University of Cambridge Computational Modelling Group:

    Presentations:

    If you’re interested in reading more about this year’s Carbon conference, Jacob has written a blog post that contains his presentations and highlights some of the other exciting research that was presented.

    Photo: Jacob and Angiras at the end of a long week.

    Blockchain paper wins Highly Cited Paper Award

    23 July 2019
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    Applied Energy logo Award certificate

    Our paper

    has been awarded a Highly Cited Paper Award by the journal Applied Energy.

    The award will be presented during the 2019 ICAE conference.

    Best oral presentation award at ICMAT 2019

    28 June 2019
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    Research by Prof. Markus Kraft (University of Cambridge), Prof. Xu Rong and Dr Sheng Yuan (both of Nanyang Technological University) has won an award at the 10th International Conference on Materials for Advanced Technologies (ICMAT).

    The research was conducted at the Cambridge Centre for Advanced Research and Education in Singapore (CARES).

    Dr Sheng Yuan won the best oral presentation award for his presentation ‘One-Step Flame Synthesis of Phosphorous-Doped Ni-Fe/C Nanocomposite Films for Electrocatalytic Oxygen Evolution Reaction’ on 28 June 2019. The conference had 3,500 attendees and 45 technical symposia. About one best oral presentation was selected for each symposium. Yuan currently works in the Singapore lab of CARES. His main research interest is the scalable synthesis of nanomaterials for energy and environmental technologies.

    Photo: Sheng Yuan presented on stage with Nobel laureate Sir J. Fraser Stoddart and other award winners.

    CoMo group open to Feodor Lynen Research Fellows

    23 January 2019
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    In 2016, Prof. Markus Kraft was awarded the Friedrich Wilhelm Bessel Award and is therefore eligible to host Feodor Lynen Research Fellows sponsored by the Alexander von Humboldt Foundation. The Feodor Lynen Research Fellowship covers the salary and travel expenses of researchers from Germany to work at the host institution for 6-24 months. In addition, the fellowship enables the successful candidate to apply for alumni sponsorship from the Humboldt Foundation after the end of the fellowship and become part of their international network of academics.

    If you are interested in working at the University of Cambridge and in joining the CoMo group as a post-doctoral researcher, please check your eligibility on the official Feodor Lynen Research Fellowship website and familiarise yourself with the application procedure. You will need to write a research proposal that aligns with your professional expertise. The topic might be of computational or experimental nature but should lie within the research areas of the CoMo group.