Claire Adjiman holds an MEng in Chemical Engineering from Imperial College London and a PhD in Chemical Engineering from Princeton University. Her research is focused on multiscale process and molecular/materials design, including the development of design methods, property prediction techniques and optimisation algorithms. She works extensively with industry, especially the oil and gas, pharmaceuticals and agrochemicals sectors and has licensed thermodynamic modelling software. She is the Director of the Sargent Centre for Process Systems Engineering and Editor-in-Chief of the RSC-IChemE journal MSDE.
The molecular frontier: extending the boundaries of process design
Dr Adjiman's group brings molecular-level decisions into process design through fundamental advances in modelling and optimisation methods, and follows this through to implementation and application.
In designing new processes e.g., chemical processes, energy conversion devices – the molecules or materials required for processing (such as solvents or catalysts) are often chosen first. This is usually done from a limited set of choices (or design space) because evaluating many options, computationally or experimentally, is costly and time-consuming. Once this choice is made, the process topology and operating conditions can be chosen. This sequential decision making can lead to poor performance as it limits the design space and it ignores the intrinsic links between molecules and process. A simple question such as what is the best solvent for a reaction in a pharmaceutical manufacturing process cannot be answered in isolation. The answer depends on the reactor temperature and pressure, and on what follows in the process. If it is another reaction, it may be best to find a single solvent that works reasonably well for both reactions, to avoid expensive steps such as “swapping” one solvent for another, which often requires an energy-intensive separation.
By extending the boundary of process design to include molecular or material level decisions, real benefits can be accrued: better process economics, and lower environmental impact through increased material and energy efficiency. Further, by using optimisation to pose and solve extended design problems, the explicit evaluation of every design is avoided, making it possible to consider large design spaces: thousands of molecules, countless mixtures, wide temperature/pressure ranges, unusual process topologies. A few promising designs can be assessed experimentally to verify the results of model-based design. This general methodology, integrated molecular and process design, has been singled out for its potential to enhance innovation and competitiveness.
Explore the links below, research pages and publications to learn more.
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For an introduction to the group's work, watch Claire's inaugural lecture entitled "Molecules on best behaviour: The engineering of molecular systems"
et al., 2013, Computer-aided molecular design of solvents for accelerated reaction kinetics, Nature Chemistry, Vol:5, ISSN:1755-4330, Pages:952-957
et al., 2011, Integrated solvent and process design using a SAFT-VR thermodynamic description: High-pressure separation of carbon dioxide and methane, Computers & Chemical Engineering, Vol:35, ISSN:0098-1354, Pages:474-491
et al., 2010, A duality-based optimisation approach for the reliable solution of (<i>P</i>, <i>T</i>) phase equilibrium in volume-composition space, Fluid Phase Equilibria, Vol:299, ISSN:0378-3812, Pages:1-23
et al., 2009, Fluid phase stability and equilibrium calculations in binary mixtures Part I: Theoretical development for non-azeotropic mixtures, Fluid Phase Equilibria, Vol:275, ISSN:0378-3812, Pages:79-94