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 19 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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Post-doctoral Research Associate in Computational Chemical Engineering

29th July, 2014

A post-doctoral research associate position is available in the Computational Modelling Group, Department of Chemical Engineering and Biotechnology, at the University of Cambridge under the supervision of Prof. Markus Kraft. The project aims at investigating the formation of carbonaceous deposits within internal combustion engines by means of a variety of modelling techniques. This will involve developing and applying gas-phase combustion kinetic models and detailed population balance soot models, with particular emphasis on the role of polycyclic aromatic hydrocarbons (PAHs). Parametric and sensitivity studies will be performed to investigate the effects of multiple surfaces, fuels, lubricants, and additives. In addition, modelling efforts may also be extended to high-temperature surface reactions (coking) in refineries. The project is part of a five-member consortium led by BP and will require close interaction with other researchers. In particular, this includes validation against experimental data, and obtaining input from and providing input to molecular dynamics (MD), density functional theory (DFT), and reactive force field (ReaxFF) calculations.

To apply for this position, please use the following link:

http://www.jobs.cam.ac.uk/job/4102/

Applicants must have:

  • A PhD degree in a relevant discipline such as chemistry, physics, or chemical engineering with a substantial computational component (essential).
  • A keen interest in computational modelling, as well as strong numerical and programming skills (essential).
  • An outstanding publication record in at least one of the research areas concerned (essential).
  • Experience with supervision of Masters-level and final-year undergraduate research projects (desirable).

Positions available at Cambridge Center for Carbon Reduction in Chemical Technology (C4T) within Cambridge CARES in Singapore

24th April, 2014

A number of new positions are available as Research Fellow, Technical Programme Manager, Senior Research Fellow, and Research Associate/Laboratory Staff in the Cambridge CARES and C4T research groups. Cambridge CARES is the University of Cambridge's presence in Singapore sponsored by the NRF CREATE program, 'CAM.CREATE' . The research programme Cambridge Centre for Carbon Reduction in Chemical Technology (C4T) is a joint Cambridge, NTU, and NUS research activity within Cambridge CARES.

The following positions are available:

Position 1.) Research fellow position in data modelling and visualization of industrial networks

  • Cambridge CARES is looking for a Research Fellow to support the C4T research team. We are inviting suitably qualified candidates to apply for the above-mentioned position. The research team led by Profs Markus Kraft, Raymond LAU (NTU) and Iftekhar A Karimi (NUS) will train and equip you with the relevant research skills and guide your work.
  • Please find more information including job description, job requirements, and how to apply at: http://www.cares.cam.ac.uk/jobposting-irp-3_1

Position 2.) Technical programme manager: process system engineering

Position 3.) Senior research fellow: nanoparticle flame synthesis

Position 4.) Research associate/Laboratory staff member

  • Cambridge CARES is looking for a Research Associate/Laboratory Staff to support the C4T research team. We are inviting suitably qualified candidates to apply for this position. The research will be supervised by Prof. Markus Kraft and Prof YANG Yan Hui
  • Please find more information including job description, job requirements, and how to apply at: http://www.cares.cam.ac.uk/research-associatelaboratory-staff-irp-3

Additional available positions in the Cambridge CARES program can be found at: http://www.cares.cam.ac.uk/join-us-0

Laboratory technician position available

22nd April, 2014

A Laboratory Technician position is available in the Computational Modelling Group, Department of Chemical Engineering and Biotechnology, at the University of Cambridge under the supervision of Prof. Markus Kraft. The position is associated with the third integrated research programme (IRP3) of the Cambridge Centre for Carbon Reduction in Chemical Technology (C4T). For more information go to: www.cares.cam.ac.uk

A Laboratory Technician is sought to support the operation and development of the combustion laboratory in the Department of Chemical Engineering and Biotechnology. The successful applicant will set up and conduct experiments to measure the effect of different surrogate biofuels and fossil fuels on a laminar diffusion flame, and will lead the construction and commissioning of new burners and flow reactors to extend these experiments to a variety of different flame configurations, and to study the flame synthesis of organic and inorganic nano-particles. The successful applicant will work alongside an experienced team of researchers, supporting them to develop models to explain the experimental observations. The position offers the scope for the successful applicant to take a leading role in the development of new laboratory equipment and techniques, and in the scientific investigations performed using this equipment. The successful applicant will have experience of working in a chemical laboratory, and should be familiar with common analytical instruments, for example gas chromatography, FTIR, FID (flame ionization detector), DMS, HR-TEM, and thermocouples. An experimental background, experience of working as part of a team in a research environment, experience of the health and safety procedures for working in chemical environments and experience of developing new equipment and/or experiments would all be helpful. Prior knowledge of combustion is desirable but not essential.

To apply for this position, please use the following link:

http://www.jobs.cam.ac.uk/job/3768/

Applicants must have:

1.) HNC level qualification or equivalent experience in a relevant discipline (essential).

2.) Excellent interpersonal, organisational, and oral and written communication skills (essential).

Two post-doctoral research associate positions available

14th April, 2014

Two Post-Doctoral Research Associate positions are available in the Computational Modelling Group, Department of Chemical Engineering and Biotechnology, at the University of Cambridge under the supervision of Prof. Markus Kraft. The positions are funded by EPSRC. The two position descriptions are listed below.

Position 1.] The project is concerned with the study of PAH growth and oxidation chemistry. The successful applicant will use computational chemistry methods to calculate the rates of proposed reactions. These reactions will be added to existing detailed chemical kinetic combustion models and used to simulate a variety of laminar flames, in particular counter-flow diffusion flames. The successful applicant will have significant experience of computational chemistry methods. A knowledge of PAH and soot chemistry, computational modelling and kinetic Monte Carlo methods would all be advantageous.

To apply for this position, please use the following link:

http://www.jobs.cam.ac.uk/job/3555/

Position 2.] The project is concerned with the study of PAH clusters by means of Molecular Dynamics (MD). The successful applicant will use MD techniques to investigate the mobility and surface availability of different PAHs, and the melting point and sintering behaviour of different clusters. The results of these investigations will be used to help refine existing detailed population balance models for the formation of soot from PAH precursors. Experience with MD simulation software, visualisation, and post-processing, competence with High Performance Computing architectures and with high-level programming languages are highly desirable. Prior knowledge of PAH and soot chemistry would be advantageous, but is not essential.

To apply for this position, please use the following link:

http://www.jobs.cam.ac.uk/job/3566/

For both positions, applicants must have:

1.) A PhD in a relevant discipline such as chemical engineering, physics, mathematics, or scientific computing (essential).

2.) A keen interest in computational modelling, as well as strong numerical and programming skills (essential).

3.) An outstanding publication record in at least one of the research areas concerned (essential).

4.) Experience with supervision of PhD, Masters, and final-year undergraduate research projects (desirable).

Jethro Akroyd elected to Fellow of Churchill College

24th October, 2013

Jethro

Congratulations to Jethro Akroyd who was admitted as a Fellow of Churchill College on 18 October 2013.

Jethro's research interests are in the development and application of methods to solve coupled reaction and particle engineering problems. Current activities are focussed on processes for the industrial manufacture of titanium dioxide nanoparticles and on developing models for the simulation of combustion in reciprocating engines and after treatment of the exhaust products.

PhD studentship for UK/EU nationals in Computational Chemical Engineering (Fixed Term)

10th September, 2013

A fully-funded 3.5 year PhD studentship is available in the Computational Modelling Group, Department of Chemical Engineering and Biotechnology, at the University of Cambridge under the supervision of Prof. Markus Kraft. The studentship starts in January 2014 or as soon as possible thereafter and, due to funding regulations, is only available to UK nationals and EU nationals who meet Research Council's eligibility requirement: http://www.admin.cam.ac.uk/students/studentregistry/fees/funding/councils/eligibility.html

The project is concerned with developing and applying state-of-the-art computational tools to model chemical kinetics and particulate processes in relevant areas of physics, chemistry and chemical engineering such as combustion, nanoparticle synthesis or granulation. Phenomena to be investigated may include the formation of soot in flames or the prediction of granule properties for pharmaceutical applications. Methods used in the CoMo group include computational quantum chemistry, molecular modelling, stochastic particle systems, computational statistics and CFD. The Computational Modelling Group has considerable expertise and a proven track record of success in these areas, and the successful applicant will benefit from the support of experienced supervisors and research teams.

Applicants must have:

1.) UK nationality or EU nationality that meets the eligibility requirements: http://www.admin.cam.ac.uk/students/studentregistry/fees/funding/councils/eligibility.html

2.) A First Class (or a high 2:1) degree in a relevant discipline such as physics, chemistry, mathematics, scientific computing, or engineering with a keen interest in computational modelling.

3.) Strong numerical and programming skills are essential

4.) At least 4 years of study at the University level

5.) Be able to meet the graduate admissions entrance requirements of the University of Cambridge, as the successful candidate will be expected to formally apply for admission: http://www.admin.cam.ac.uk/students/gradadmissions/prospec/apply/entryreq/

To apply for this position, please email the following to The Research Secretary at recruitment@ceb.cam.ac.uk before 17:00 on Friday 18 October 2013:

  • Please put the vacancy reference number NQ01724 in the subject line of your email
  • A copy of your CV
  • Copies of transcripts that include marks received

If you are unable to send your application via email, please post it to: The Research Secretary, Department of Chemical Engineering and Biotechnology, New Museums Site, Pembroke Street, CB2 3RA, United Kingdom.

Please quote reference NQ01724 on your application and in any correspondence about this vacancy.

The University values diversity and is committed to equality of opportunity.

The University has a responsibility to ensure that all employees are eligible to live and work in the UK.

Fully funded PhD studentships available for Home/EU students

6th May, 2013
Fully funded PhD studentships available for Home/EU students Picture

A number of fully funded PhD positions for home/EU students, to start in October 2013, are currently available in our group.

We are looking for talented and motivated students to join the CoMo group to drive our ongoing research programmes forward. State-of-the-art computational tools to model chemical kinetics and particulate processes will need to be developed and applied in relevant areas such as combustion, nanoparticle synthesis, or granulation. Phenomena to be investigated include the formation of soot in flames or the prediction of granule properties for pharmaceutical applications. The available projects will involve the use of methods including computational quantum chemistry, molecular modelling, stochastic particle systems, computational (Bayesian) statistics, optimisation, and CFD.

Biomass fuelled power generation with CO2 capture

1st May, 2013

C-FAST and CMCL

You are invited to a one-day Conference on "Biomass fuelled power generation with CO2 capture", organised by the British Section of the Combustion Institute and the Institute of Physics, on 24th May 2013 in Cambridge. This conference focuses on the scientific developments and techno-economic issues related to realisation of biomass (both co-fired and dedicated) based power generation both with and without the various pre-, post- and oxy-combustion CO2 capture technologies. This conference is suitable for industrial researchers, process engineers, technical and project managers, and the academic community interested in carbon-negative power generation.

For registration to the conference, please click here.

CoMo Group to investigate the potential of combining algae and solar power for low carbon fuels and commodity chemicals

11th April, 2012

C-FAST and CMCL

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!

9th February, 2012

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

19th January, 2012

Preprint 114, "HCCI Combustion Control Using Dual-Fuel Approach: Experimental and Modeling Investigations"

Abstract

Figure for Preprint 114 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

2nd December, 2011

Receiving the award

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.'