In June 2007, we launched a £4.3M research programme in Molecular Systems Engineering at Imperial College London funded by the EPSRC and industrial partners to tackle process and product design problems where molecular level information plays a pivotal role. Our activity involves the intelligent molecular design of materials for engineering applications. The research combines a fundamental physical understanding, mathematical models and numerical methods into new techniques and tools for the design of better products and processes. The emphasis is on integration of models across different scales so that molecular-level fluid phase equilibria models can be used at the larger scale of products and processes.
News and updates
Fabian Thiemann's talk "Shaping the Ripples: Routes to Nanoengineering the Morphology of Graphene" received the best talk award at the Thomas Young Centre student day (10.05.22). Congratulations! Further to that, he won the prestigious Christopher Wormald Prize of the Thermodynamics 2022 conference in Bath ( see group photo below!) awarded to the most meritorious graduate research in the field of thermodynamics (07.09.22). 
A cover article by Maziar Fayaz-Torshizi and Erich Müller in Molecular System Design & Engineering (29.04.21)
"Coarse-grained molecular dynamics study of the self-assembly of polyphilic bolaamphiphiles using the SAFT-γ Mie force field" See paper here 
A nice cover article from Srikanth Ravapati, Amparo Galindo, George Jackson and Andrew Haslam in PCCP " An investigation of free-energy-averaged ( coarse-grained) potentials for fluid adsorption on heterogeneous solid surfaces
See full paper here 
We are still working full-time! Scenes from the (virtual) drinks celebrating Karl Fairhurst's sucessful viva (29.04.20) Congratulations!
Fabian Thiemann's poster "A machine learning based interatomic potential for hexagonal boron nitride” won the best poster prize at the annual Materials & Molecular Modelling (MMM) Hub Conference and User Meeting (3.09.19)
UPDATE: Fabian also won the best poster prize at the Thomas Young Centre student day (24.02.20) Sela Jonuzaj continues her stellar poster prize collection with
•1st place poster prize - IMSE Symposium: Topics in Molecular Science and Engineering, ICL, UK, May 2019. •Best poster prize - annual Postdoc Symposium, Chemical Engineering, ICL, UK, April 2019 •Commendation plaque by the Wakeham-Award Committee at the annual Postdoc Symposium, ICL, UK, April 2019 
Harry Cardenas' poster on " Modelling adsorption in nano pores using SAFT-Mie: Equation of state and simulations" won the "honorable mention" at the XI Iberoamerican Conference on Phase Equilibria and Fluid Process Design held this year in Cordoba ( Equifase 2018 Argentina) (22.10.18)
Our team of volunteers in their recent outreach program explaining Carbon Capture and storage. ( 18.10.18)
A team led by Prof. Øivind Wilhelmsen, Dr. Morten Hammer and Mr. Ailio Aasen from NTNU & SINTEF have arrived to develop SAFT EoS and forcefields for Quantum Fluids. (26.02.18)
A paper by Dr. Jiménez-Serratos (Lupe) showcases coarse-grained molecular simulations of polystyrene melts and polystyrene solutions in alkanes using the SAFT force field (05.06.17)
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Congratulations to Prof. Claire Adjiman on getting elected as a Fellow of American Academy of Arts & Sciences (09.05.22). Fellowship of the American Academy of Arts & Sciences recognises 'accomplishments and leadership in academia, the arts, industry, public policy, and research'. Professor Adjiman is one of the 37 new International Honorary Members of the Academy from 16 countries.
Congratulations to Prof. George Jackson for his election as Fellow of the Royal Society (29.04.20)
Fellowship of the Royal Society (FRS) is an award granted by the judges of the Royal Society of London to individuals who have made a 'substantial contribution to the improvement of natural knowledge, including mathematics, engineering science and medical science'. See news here It has been a bumper year for George, receiving also the Bakhuis Roozeboom award of the Royal Netherlands Academy of the Arts and Sciences and the Rossini Award of the ICCT. 
Congratulations to Prof. Claire Adjiman for leading this successful Prosperity Grant.
Lilly has committed £5 million to fund research into the more efficient manufacture of medicines - which could ultimately result in better and cheaper treatments for patients. The money will be used to fund a virtual lab, the Pharmaceutical Systems Engineering Lab (PharmaSEL) which will undertake research to improve the efficiency of medicines manufacturing. More info here 
Congratulations to Prof. Amparo Galindo who has been awarded a prestigious Lilly/Royal Academy of Engineering Chair in Pharmaceutical Molecular Systems. Professor Galindo, is one of seven Research Chairs and Senior Research Fellows awarded to exceptional engineering researchers by the Royal Academy of Engineering this year. (10.10.18)
Prof. Erich A. Müller was recently appointed Adjunct professor of the Department of Chemical and Biomolecular Engineering at NC State University. (29.11.17)
A PhD student from the MSE group, Panatpong (Obb) Hutacharoen, has been awarded the Anglo-Thai Educational Award for Excellence in Engineering and Technology. The award is for Thai students in the final stages of their PhD research in the UK. Details of the award can be found in this link (29.11.16)
Congratulations to Prof. Costas Pantelides for being awarded 2015 IChemE medals! (Sargent Medal) along with Prof. Roger Sargent, the leading minds in process systems engineering (awarded MM Sharma Medal). The Medal is awarded to Prof. Costas for his pioneering work in advanced process modelling technologies and solution methods for large-scale simulation and optimisation problems. Link
Congratulations to Prof. Claire Adjiman for having been elected Fellow of the Royal Academy of Engineering. This is a great honour - the Fellowship “represents the nation’s best engineering researchers, innovators, entrepreneurs, business and industry leaders “. Link
Congratulations to Prof. George Jackson for winning the 2015 Guggenheim Medal of the IChemE for his outstanding work in the field of Thermodynamics and complex fluids (02.03.15).
George also delivered the inaugural Guggenheim lecture at the Thermodynamics 2015 meeting where the MSE group contributed in 14 other posters & presentations (See the participants picture below). We are back in the Thermodynamics 2017 meeting with a similar level of participation. Everything is made of molecules. Check out Ed Smith's video on multiscale modelling of fluid flow:
Prof. Erich Muller delivered the first BP-ICAM webinar of the year on the topic of the molecular simulation of fluids. Watch it here. (25.04.16)
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Congratulations to our recently graduated Ph.D.s:
Weilun Xu ( 29.05.24 ) Welcome our new members (PDRAs & PhDs):
Anish Nayak Harrison Fraser Yixuan Huang The Institute for Molecular Science and Engineering (IMSE) has launched and we are proud to be a part of it. More on IMSE here.
The MRes in Molecular Science and Engineering is now open and accepting applications. See here for details. 
We are still here!! (Pandemic 2020/1)
A new paper by Fabian Thiemann et al. has now appeared in PNAS " Machine Learning potentials for complex aqueous systems made simple:" (20.09.21)
See full paper here Nina Ramrattan's paper " A Corresponding-States framework for the description of the Mie family of intermolecular potentials" has won her the 2015 Molecular Physics Early Career Researcher Prize (15.06.16)
Dr. Carmelo Herdes has been recently appointed lecturer at the Chemical Engineering Department at Bath University. Congratulations! (15.10.15)
An article in the February 2015 issue of the CEP magazine praises the work of the MSE team members in " Advancing the field of Molecular Simulation " (01.02.15)
Coarse graining for Oil & Gas fluids? Yes we can! Here is a link for the most recent paper " Coarse grained force field for the molecular simulation of natural gases and condensates" on the use of the SAFT force field for the petroleum industry. (20.07.15)
Esther Forte's paper is featured in the back cover of PCCP (20.08.14)
Researchers from Notre Dame, UFRJ and PETROBRAS show that coarse grained molecular simulations using SAFT force fields for methane and CO2 are more accurate than common equations of state such as PR and as good as the best atomistic models available. link (20.03.14)
Download here a review paper on the use of SAFT for coarse grained simulations, and a beautiful video of a micelle separating from an air-water interface.
An MSE team led by Prof. Erich A. Müller has won the 9th Industrial Fluid Properties Simulation Challenge , surpassing the best simulation teams in USA, Europe and China. The winners were announced in a special session at this year's AIChE Meeting. Details of the competition can be found in this link and on the college news brief here (13.11.16)
A paper in PNAS co-authored by Prof. Jackson and Prof. Müller describes the self-assembly of unique high porosity liquid crystal phases from ring-like molecules. (30.08.16)
Bottled SAFT is now online. This tool allows you to obtain SAFT-Mie coarse grained parameters for homonuclear models for over 6000 different chemical compounds at a click of a button. (15.12.15)
A paper focused on development of CO2 capture processes is now online: see Burger at al "A hierarchical method to integrated solvent and process design of physical CO2 absorption using the SAFT-γ Mie approach" AIChE J. download here (04.10.15)
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Our group actively supports Equality, Diversity and Inclusion. We are committed to ensuring that people of all backgrounds and ethnicities are encouraged to apply to work and study with us and, once they have arrived, are supported in their roles and their long-term career ambitions. |
Contact Information
The MSE team is hosted in the Centre for Process Systems Engineering (CPSE) in the Department of Chemical Engineering at Imperial College London. We have strong links with the Institute of Molecular Science and Engineering (IMSE) and with its affiliated Master of Research in Molecular Science and Engineering (M.Res.) Directions for travel to the area are given here.