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
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 new 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)
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)
A new 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)
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)
The new RSC journal "Molecular Systems Design & Engineering" has just been launched, focusing on the understanding molecular properties, behaviour and interactions, and how this can be applied to the design of processes, to solve global technological problems. Prof. Claire Adjiman sits on the Editorial board. (01.06.16)
The most recent SAFT-γ Mie paper by Majid Sadeqzadeh et al. entitled "The development of asymmetric unlike induced association-site models to study the phase behaviour of aqueous mixtures comprising acetone, alkanes and alkyl carboxylic acids with the SAFT-γ Mie group contribution methodology" has appeared in Fluid Phase Equilib. (20.08.2015)
A SAFT-VR Mie paper by Simon Dufal et al. entitled "Developing intermolecular-potential models for use with the SAFT-VR Mie equation of state" has recently appeared in the AIChE J. (20.08.2015)
A new paper by Julio Jover et al. in Mol. Phys. discusses fluid – fluid coexistence in an athermal colloid –polymer mixtures by thermodynamic perturbation theory and molecular dynamics simulation. (25.07.15)
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).
Two new papers from the group, in Langmuir and in the J. Colloid. Interf. Sci respectively, showcase the use of coarse-grained SAFT simulations to explain superspreading phenomena by means of siloxane-based surfactants and the light-controllable response of azo-based surfactants (15.02.15)
Congratulations to our recently graduated Ph.D.s:
Dr. Panatpong (Obb) Hutacharoen (8.5.17)
Dr. Daniel Kunisch Eriksen (6.4.17)
Dr. Aikaterini Diamanti
Welcome our new members (PDRAs & PhDs):
Redzuan Nur Jazlan
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 new MRes in Molecular Science and Engineering is now open and accepting applications. See here for details.
Nina Ramrattan's recent 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 in collaboration with BP. (20.07.15)
Esther Forte's paper is featured in the back cover of PCCP (20.08.14)
A new paper by Carmelo Herdes has appeared in I&ECRes link (12.03.14). It describes a simple way of obtaining SAFT force field parameters.
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.
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.