Theme overview

Computational chemical engineering involves the development and application of numerical simulation and optimisation technology in order to ultimately improve design, operation and control of complex systems throughout the natural and human-generated world.

Scale is an important element of the work in this research theme, as scientists work on microscale projects at the biomolecular level which can have observed changes on a macroscale, for example across whole supply chains in manufacturing across the globe. 

Through multi-scale computational chemical engineering we can gather knowledge across physical, biological or chemical systems and build computer models to understand how best to optimise them.

Computer models produced in this research area in are useful for a number of reasons including: to predict behaviours of a particular system, to test the outcome of various design options, to process changes or failures within the system, to optimise the system to produce a particular outcome, or to assess the performance of a system.

Scientific Scope

The research in this theme is highly interdisciplinary, covering a range of challenges across the scientific community.

Computer models range from fundamental physical models such as molecular simulation and computational fluid dynamics, to hybrid models combining partial physical knowledge and data-driven components, and to fully empirical models in the lack of information of the system’s components.

Our work includes the computer-aided molecular design (CAMD) of high-performance reaction solvents; design of membrane cascades for organic separations; design of high-purity protein separation systems; design and control of organic Rankine cycle (ORC) technology; design and control of building energy systems; production management in paper making; enviro-economic optimization of catalytic routes to liquid fuels from CO2; multi-criteria screening methods for sustainable chemicals; and macro-economic minimisation of environmental impacts.

Most of this research takes place in the Centre for Process Systems Engineering, a joint centre with UCL involving other departments at Imperial College, the Institute for Molecular Science and Engineering, and the Sustainable Gas Institute. The research themes Multiphase transport processes and Multi-scale thermodynamics and molecular systems and molecular systems also have a strong computational component.

Industrial applications

Eli Lilly Project

Eli Lilly is a global healthcare leader that unites caring with discovery to make life better for people around the world. As of 2019, they committed £11 million to fund research into the more efficient manufacture of medicines, which could ultimately result in better and cheaper treatments for patients.

The money is being used to fund a virtual lab, led by Imperial and supported by UCL, to apply Process Systems Engineering (PSE) methods to the pharmaceutical industry. PSE uses computer assisted methods and models to design, control and optimise processes. 

Manufacturing new medicines

Over the last few years researchers from Imperial and UCL have been tackling scientific hurdles to the manufacturing and the delivery of key medicines, focusing on small molecules. New medicines are increasingly based on larger molecules, such as peptides, which are much harder to manufacture.

This new project will enable the teams to extend their ambitious research programme to help overcome challenges, such as the development of small molecules, in the manufacture and delivery of peptide drugs. This research programme will deliver fundamental understanding, models, technologies and design methodologies in order to accelerate the production process of various synthetic drugs.

The main objectives when developing a manufacturing process for new medicines are to produce an effective, high quality medicine in sufficient quantities and without interruption of supply to patients who depend on the drug. One of the key challenges that needs to be overcome to achieve this is how to increase the efficiency of the production process to ensure that the majority of the raw materials are converted into drugs rather than waste.

Another challenge is ensuring that whilst a high yield is obtained, the final drug product is of high purity and easily absorbed by the body. 

Using current manufacturing technologies and relying on a large number of time-consuming and expensive experiments to develop a manufacturing process results in a delay between the discovery of a new peptide drug and it being commercially available.

This project falls under the flagship EPSRC Prosperity Partnerships scheme. It will strengthen the existing academic-industrial collaboration between Imperial College London, University College London and Eli Lilly and Company, and position the UK at the cutting edge of expertise and innovation in the manufacturing of high-value synthetic drugs.

Professor Claire Adjiman said: “This is a unique opportunity to make fundamental scientific advances that can have a direct impact on manufacturing at Eli Lilly and across the pharmaceutical industry, with the aim to bring medicines to patients more quickly”.

Dr Salvador García-Muñoz added: “This grant empowers Lilly to pursue fundamental research in drug development that will accelerate the timelines to get new medicines to the public. Our academic partners’ unique ability to apply systems engineering approaches is a key differentiator and we are confident on the success of the research program.”

This is a summary of an Imperial news article.