Molecular Systems Engineering: From Generic Tools to Industrial applications

Lead Research Organisation: Imperial College London
Department Name: Department of Chemical Engineering

Abstract

Functional molecules (such as polymers, surfactants, ionic liquids and solvents) and structured phases (such as crystalline materials, micelles and liquid crystals) are of immense industrial importance in areas ranging from the traditional chemical and petrochemical sectors to the personal care, pharmaceutical, agrochemical and biotechnology sectors. Large strides in our ability to model matter from the molecular to macroscopic scales have been made in recent years, and it is timely to exploit these advances to make more rational design decisions in developing new materials. MOLECULAR SYSTEMS ENGINEERING focuses on the development of methods and tools for the design of better products and processes in applications where molecular interactions play a central role. By MOLECULAR we refer to the development of predictive models that are built upon a fundamental understanding of the behaviour of functional molecules, and which rely on physically meaningful parameters. The resulting models should incorporate the most up-to-date scientific knowledge and be accessible to non-experts. By SYSTEMS we refer to the development of techniques that are generic and can therefore be used to tackle problems in a range of applications. We place particular emphasis on the correct and efficient integration of models across different scales, so that molecular-level models can be used reliably at the larger scale of products and processes. By ENGINEERING we refer to our focus on applications where the key issue is to achieve desired behaviour, be it optimal end-use properties for a product or optimal performance for a manufacturing process. This research programme thus aims at addressing the general grand challenge of finding molecules, or mixtures of molecules, which possess desired properties for their end-use and for processing. A multidisciplinary team of systems engineers and thermodynamicists will develop modelling approaches to address generic problems in predicting the behaviour of matter, and will apply them within computer-aided design tools to solve problems in four important areas of application: the promotion of organic reactions in solvents, polymer design, the design of effective drug crystals, the design of structured materials such as polymer blends, microemulsions (e.g. shampoos) and liquid crystals.

Publications

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Al Ghafri SZ (2014) Experimental and modeling study of the phase behavior of (methane + CO2 + water) mixtures. in The journal of physical chemistry. B

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Avendaño C (2016) Assembly of porous smectic structures formed from interlocking high-symmetry planar nanorings. in Proceedings of the National Academy of Sciences of the United States of America

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Avendaño C (2009) Liquid crystalline and antinematic behavior of shape-persistent macrocycles from molecular-dynamics simulations. in Physical review. E, Statistical, nonlinear, and soft matter physics

 
Description The goal of our proposal was to develop an integrated platform to tackle process and product design problems where molecular-level information plays a pivotal role. We built on our established interdisciplinary collaboration to develop reliable generic tools for modelling and design, based on a combination of fundamental thermodynamic modelling and advanced solution techniques. Our approaches were tested and demonstrated on a set of industrially-driven applications in the fine chemicals, and personal care industries, in collaboration with a consortium of companies.

By bridging the multiple scales between molecules and processes, our team has instituted the unique new discipline of Molecular Systems Engineering which incorporates the design of molecules and materials as an integral part of the overall task of designing and optimising processes and products. This was one of the first grants of its kind; even now, no equivalent integrated activity of this breadth exists elsewhere in the world. We have made significant progress in tackling processes typical of traditional bulk chemical industries driven by vapour-liquid equilibria, such as carbon dioxide capture from power stations. Our most recent developments now offer the exciting prospect of making a step change in treating high-value structured and formulated products, with the focus shifted to denser liquid phases (microphase separation, self assembly, liquid crystals) and solid phases (organic crystals/co-crystals in API formulations). The ability to design such products is becoming increasingly important in tackling today's grand challenges in healthcare and sustainable manufacturing.

A key achievement has been a highly accurate equation of state (EOS) for complex fluid mixtures: the statistical associating fluid theory for potentials of variable range (SAFT-VR), which represents one of the most sophisticated and successful perturbation theories for industrial applications. This state-of-the-art SAFT approach is rapidly superseding well-established chemical engineering equations of state, placing the UK at the forefront of modelling complex fluids. The approach has been extended to treat interfacial phenomena, electrolytes, and solid structures. We have developed an accurate density functional theory (DFT) based on SAFT to predict the interfacial properties of vapour-liquid and liquid-liquid interfaces; this novel treatment will be at the heart of our proposed design of micellar and microstuctured fluids where interfacial features are dominant. One of the latest exciting developments within the MSE group has been the reformulation of the methodology as a fully predictive group contribution (GC) approach (SAFT-gamma) which will provide us with a predictive capability for the solubility of complex molecules in solution based solely on a knowledge of the chemical groups forming the molecules.Our group is leading the use of this method to develop coarse-grained (CG) force-fields for use in molecular simulation which are much simpler in form than conventional force fields and unique as they relate directly a macroscopic EOS with computer simulation of matter, providing an invaluable platform for the quantitative molecular simulation of the aqueous systems, surfactants and pharmaceuticals to previously unachievable length/time scales. Our group are at the forefront of the first systematic computer-aided method for the design of solvents for reactions, which has now been extended to combine quantum mechanical models with macroscale group contribution models and optimisation techniques to design optimal solvents. We have developed a uniquely systematic methodology for ab initio crystal structure prediction which combines quantum mechanics (QM), molecular mechanics (MM) and optimisation. It has been rigorously tested during the crystal structure prediction blind tests, recently proving highly successful in identifying the most stable structure of the largest molecule ever attempted in a blind test. The method can be used to identify the transition states in reactions and between crystal polymorphs.

Our cutting-edge work is of prime relevance to industry, as testified by collaborations in pharmaceuticals, biotechnology, energy, oil and gas, specialty chemicals, and personal care: ABB, AkzoNobel, AstraZeneca, BASF, BCURA, BMS, Borealis, BP, Britest, CIBA, E.ON, ICI, IFP, Ineos, P&G, Rhodia, Shell, Schlumberger, and Syngenta. Our work has had a major impact on process development at ICI/Ineos (production of replacement refrigerants), at BP Chemicals (acetyls), at BP Exploration (surfactants used in enhanced oil recovery to extend oil field lifetimes by a factor of up to 5) and at Borealis (increased gas-phase polyethylene production). We license our technologies via spin-off companies such as Process Systems Enterprise (PSE), including the gPROMS modelling software created under the leadership of a member of our group, which is used by over 70 companies and 250 universities worldwide, and more recently, our numerical methods for the integration of advanced gSAFT thermodynamics in process modelling.

More recently we have extended the use of our methodology in the pharmaceutical industry (Pfizer, GSK, Eli Lilly) for the prediction of API solubility and partitioning, and in the area of carbon capture and storage.
Exploitation Route We have published over 140 paper in the area that is of direct use by others.

We have also developed codes for the thermodynamics of fluids and the determination of crystal structures.
Sectors Agriculture, Food and Drink,Chemicals,Digital/Communication/Information Technologies (including Software),Energy,Environment,Healthcare,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology

URL http://molecularsystemsengineering.org/index.html
 
Description Our cutting-edge work is of prime relevance to industry, as testified by collaborations in pharmaceuticals, biotechnology, energy, oil and gas, specialty chemicals, and personal care: ABB, AkzoNobel, AstraZeneca, BASF, BCURA, BMS, Borealis, BP, Britest, CIBA, E.ON, ICI, IFP, Ineos, P&G, Rhodia, Shell, Schlumberger, and Syngenta. Our work has had a major impact on process development at ICI/Ineos (production of replacement refrigerants), at BP Chemicals (acetyls), at BP Exploration (surfactants used in enhanced oil recovery to extend oil field lifetimes by a factor of up to 5) and at Borealis (increased gas-phase polyethylene production). We license our technologies via spin-off companies such as Process Systems Enterprise (PSE), including the gPROMS modelling software created under the leadership of CCP, which is used by over 70 companies and 250 universities worldwide and, more recently, our numerical methods for the integration of advanced gSAFT thermodynamics in process modelling. More recently we have extended the use of our methodology in the pharmaceutical industry (Pfizer, GSK, Eli Lilly) for the prediction of API solubility and partitioning, and in the area of carbon capture and storage.
Sector Agriculture, Food and Drink,Chemicals,Digital/Communication/Information Technologies (including Software),Energy,Environment,Healthcare,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology
Impact Types Societal,Economic