Welcome from the Computational Modelling 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 30 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.
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CoMo Group to investigate the potential of combining algae and solar power for low carbon fuels and commodity chemicals
The CoMo Group will shortly begin analysing the potential of C-FAST (Carbon negative Fuels derived from Algal and Solar Technologies) plants having successfully won a TSB competition to carry out a detailed design and feasibility study into next generation Carbon Abatement Technologies.
In collaboration with cmcl innovations, the CoMo Group will investigate the techno-economics of a C-FAST pilot plant, which aims to produce algal-derived liquid hydrocarbon fuels (e.g. biodiesel), powered by CSP with the capacity to generate excess energy to feed into the electricity grid. The C-FAST project has the capacity to produce algal-derived biodiesel and desalinated water as well as to generate electricity for the power grid. This addresses many critical challenges in modern and future world energy supplies.
The main objectives of the project are to
- Carry out a detailed techno-economic assessment of the C-FAST pilot plant
- Investigate long term value of future revenues (carbon credits, desalinated water, power grid, biodiesel, naphtha, high value chemicals, etc.)
- To demonstrate how different production scales can benefit the UK-EU with regards to their energy concerns
- Establish and develop a UK-based supply chain.
CoMo article makes it to the front page!
The article by Raphael Shirley, Jethro Akroyd, Luke A. Miller, Oliver R. Inderwildi, Uwe Riedel and, Markus Kraft has been highlighted in the journal "Combustion and Flame" in its 158th issue. The article presents a multi scale modelling approach of the flame synthesis of titania nanoparticles. Quantum chemistry calculations are used to provide mechanistic insight into the surface growth mechanism. The title figure illustrates how the final combustion model is informed by first principle considerations, mesoscale modelling and different sets of experimental data.
The editorial comment says:
"This paper illustrates how quantum chemistry calculations and model fitting can be combined to create an engineering model for the synthesis of titania nanoparticles under industrial conditions. This same methodology can be applied to other inorganic nanoparticles and nanoparticle composites. The careful study of the heterogeneous reactions on the surface of a nanoparticle provides valuable additional insight on the growth mechanisms of titania nanoparticles by gas phase reactions. This paper serves also as an example of how multi-physics models and data collaboration can be combined. We anticipate that the application of quantum chemistry and molecular dynamics will become more prominent in the future and invite more work on inorganic flame synthesis and heterogeneous combustion of inorganic materials."
Citation: R. Shirley, J. Akroyd, L. Miller, O. R. Inderwildi, U. Riedel and M. Kraft; "Theoretical insights into the surface growth of rutile TiO2" (2011) Combustion and Flame, 158, 1868-1876.
Preprint 114 published
Preprint 114, "HCCI Combustion Control Using Dual-Fuel Approach: Experimental and Modeling Investigations"
A dual-fuel approach to control combustion in HCCI engine is investigated in this work. This approach involves controlling the combustion heat release rate by adjusting fuel reactivity according to the conditions inside the cylinder. Experiments were performed on a single-cylinder research engine fueled with different ratios of primary reference fuels and operated at different speed and load conditions, and results from these experiments showed a clear potential for the approach to expand the HCCI engine operation window. Such potential is further demonstrated dynamically using an optimized stochastic reactor model integrated within a MATLAB code that simulates HCCI multi-cycle operation and closed-loop control of fuel ratio. The model, which utilizes a reduced PRF mechanism, was optimized using a multi-objective genetic algorithm and then compared to a wide range of engine data. The optimization objectives, selected based on relevance to this control study, were the cylinder pressure history, pressure rise rate, and gross indicated mean effective pressure (IMEPg). The closed-loop control of fuel ratio employed in this study is based on a search algorithm, where the objective is to maximize the gross work rather than directly controlling the combustion phasing to match preset values. This control strategy proved effective in controlling pressure rise rate and combustion phasing while not needing any prior knowledge or preset information about them. It also ensured that the engine was always delivering maximum work at each operation condition. This is in a sense analogous to the use of maximum brake torque timing in spark-ignition engines. The dynamic model allowed for convenient examination of the dual-fuel approach beyond the limits tested in the experiments, and thus helped in performing an overall assessment of the approach's potential and limitations.
Professor Kraft awarded CeNIDE Guest Professorship
Professor Markus Kraft has been awarded the CeNIDE (Center for Nanointegration Duisburg-Essen) Guest Professorship in conjunction with the award of the 'Mercator-Professorship' sponsored by the DFG (Deutsche Forschungs Gemeinschaft). Professor Kraft who heads the Computational Modelling Group in Cambridge at the Department of Chemical Engineering and Biotechnology will give a number of talks and lecture series at the University of Duisburg Essen (UDE) in the Institute for Combustion and Gasdynamics headed by Professor Christof Schulz. He will also take part in a joint research project on the gas-phase synthesis of nanoparticles in which detailed models for the flame synthesis of nanoparticles will be developed, and he is looking forward to that cooperation: 'The Mercator professorship will offer me an excellent opportunity to closely collaborate with CeNIDE, one of the leading nanotechnology centres in the world.'
The award ceremony took place on Thursday, 22/Sept/2011 at the CeNIDE Science Talk at UDE. Professor Kraft presented a talk with the title 'Modelling of Nanoparticle Synthesis in the Gas-Phase: Combustion Chemistry and Particle Properties'.
'Mercator Professorships enable intensive, long-term project-based collaboration between researchers from both domestic and foreign institutions. Although Mercator Professors are on-site for only part of the project, they remain in contact with the project team members once their research stay is over. Foreign Mercator Fellowship holders are awarded the title of Mercator Professor in recognition of their dedication.'
Preprint 108 published
Preprint 108, "A quantitative study of the clustering of polycyclic aromatic hydrocarbons at high temperatures"
The clustering of polycyclic aromatic hydrocarbon (PAH) molecules is investigated in the context of soot particle inception and growth using an isotropic potential developed from the benchmark PAHAP potential. This potential is used to estimate equilibrium constants of dimerisation for five representative PAH molecules based on a statistical mechanics model. Molecular dynamics simulations are also performed to study the clustering of homomolecular systems at a range of temperatures. The results from both sets of calculations demonstrate that at flame temperatures pyrene (C16H10) dimerisation cannot be a key step in soot particle formation and that much larger molecules (e.g. circumcoronene, C54H18) are required to form small clusters at flame temperatures. The importance of using accurate descriptions of the intermolecular interactions is demonstrated by comparing results to those calculated with a popular literature potential with an order of magnitude variation in the level of clustering observed. By using an accurate intermolecular potential we are able to show that physical binding of PAH molecules based on van der Waals interactions alone can only be a viable soot inception mechanism if concentrations of large PAH molecules are significantly higher than currently thought.