Molecular Systems Engineering: From Generic Tools to Industrial applications
Lead Research Organisation:
Imperial College London
Department Name: 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
Aasen A
(2020)
Equation of state and force fields for Feynman-Hibbs-corrected Mie fluids. II. Application to mixtures of helium, neon, hydrogen, and deuterium.
in The Journal of chemical physics
Aasen A
(2019)
Equation of state and force fields for Feynman-Hibbs-corrected Mie fluids. I. Application to pure helium, neon, hydrogen, and deuterium
in The Journal of Chemical Physics
Al Ghafri SZ
(2014)
Experimental and modeling study of the phase behavior of (methane + CO2 + water) mixtures.
in The journal of physical chemistry. B
Alonso G
(2020)
Probing the Interfacial Behavior of Type IIIa Binary Mixtures Along the Three-Phase Line Employing Molecular Thermodynamics.
in Molecules (Basel, Switzerland)
Artola P
(2011)
Understanding the fluid phase behaviour of crude oil: Asphaltene precipitation
in Fluid Phase Equilibria
Avendaño C
(2011)
SAFT-? force field for the simulation of molecular fluids. 1. A single-site coarse grained model of carbon dioxide.
in The journal of physical chemistry. B
Avendaño C
(2013)
SAFT-? force field for the simulation of molecular fluids: 2. Coarse-grained models of greenhouse gases, refrigerants, and long alkanes.
in The journal of physical chemistry. B
Avendaño C
(2018)
Nanorings in planar confinement: the role of repulsive surfaces on the formation of lacuna smectics
in Molecular Physics
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
Avendaño C
(2009)
Liquid crystalline and antinematic behavior of shape-persistent macrocycles from molecular-dynamics simulations
in Physical Review E
Avendaño C
(2011)
Liquid crystalline behavior of a coarse-grained model of shape-persistent macrocycles with flexible attractive chains
in Soft Matter
Bardwell DA
(2011)
Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.
in Acta crystallographica. Section B, Structural science
Blas FJ
(2008)
Vapor-liquid interfacial properties of fully flexible Lennard-Jones chains.
in The Journal of chemical physics
Braga C
(2016)
Nonequilibrium study of the intrinsic free-energy profile across a liquid-vapour interface.
in The Journal of chemical physics
Braga C
(2014)
Nonequilibrium molecular dynamics simulation of diffusion at the liquid-liquid interface.
in The Journal of chemical physics
Brand CV
(2016)
On the use of molecular-based thermodynamic models to assess the performance of solvents for CO2 capture processes: monoethanolamine solutions.
in Faraday discussions
Brumby PE
(2017)
Structure and Interfacial Tension of a Hard-Rod Fluid in Planar Confinement.
in Langmuir : the ACS journal of surfaces and colloids
Bui M
(2018)
Carbon capture and storage (CCS): the way forward
in Energy & Environmental Science
Burger J
(2015)
A hierarchical method to integrated solvent and process design of physical CO 2 absorption using the SAFT -? M ie approach
in AIChE Journal
Campos-Villalobos G
(2019)
Modelling adsorption using an augmented two-dimensional statistical associating fluid theory: 2D-SAFT-VR Mie
in Molecular Physics
Chremos A
(2016)
Modelling the phase and chemical equilibria of aqueous solutions of alkanolamines and carbon dioxide using the SAFT-? SW group contribution approach
in Fluid Phase Equilibria
Crane A
(2011)
Global phase behaviour of polyphilic tapered dendrons
in Soft Matter
Crane AJ
(2010)
Lyotropic self-assembly mechanism of T-shaped polyphilic molecules.
in Faraday discussions
Crane AJ
(2011)
Self-assembly of T-shaped polyphilic molecules in solvent mixtures.
in The journal of physical chemistry. B
Cristino A
(2015)
High-temperature vapour-liquid equilibrium for ethanol-1-propanol mixtures and modeling with SAFT-VR
in Fluid Phase Equilibria
Cárdenas H
(2019)
Extension of the SAFT-VR-Mie equation of state for adsorption
in Journal of Molecular Liquids
Cárdenas H
(2020)
How does the shape and surface energy of pores affect the adsorption of nanoconfined fluids?
in AIChE Journal
Cárdenas H
(2019)
Molecular Simulation of the Adsorption and Diffusion in Cylindrical Nanopores: Effect of Shape and Fluid-Solid Interactions
in Molecules
Diamanti A
(2017)
Development of Predictive Models of the Kinetics of a Hydrogen Abstraction Reaction Combining Quantum-Mechanical Calculations and Experimental Data
in Industrial & Engineering Chemistry Research
Domínguez H
(2013)
Modelling and understanding of the vapour-liquid and liquid-liquid interfacial properties for the binary mixture of n-heptane and perfluoro-n-hexane
in Journal of Molecular Liquids
Dufal S
(2014)
Prediction of Thermodynamic Properties and Phase Behavior of Fluids and Mixtures with the SAFT-? Mie Group-Contribution Equation of State
in Journal of Chemical & Engineering Data
Dufal S
(2012)
Modelling the effect of methanol, glycol inhibitors and electrolytes on the equilibrium stability of hydrates with the SAFT-VR approach
in Molecular Physics
Dufal S
(2015)
The A in SAFT: developing the contribution of association to the Helmholtz free energy within a Wertheim TPT1 treatment of generic Mie fluids
in Molecular Physics
Dufal S
(2015)
Developing intermolecular-potential models for use with the SAFT - VR M ie equation of state
in AIChE Journal
Eriksen D
(2016)
Development of intermolecular potential models for electrolyte solutions using an electrolyte SAFT-VR Mie equation of state
in Molecular Physics
Ervik Å
(2017)
raaSAFT: A framework enabling coarse-grained molecular dynamics simulations based on the SAFT- ? Mie force field
in Computer Physics Communications
Ervik Å
(2016)
Bottled SAFT: A Web App Providing SAFT-? Mie Force Field Parameters for Thousands of Molecular Fluids.
in Journal of chemical information and modeling
Fayaz-Torshizi M
(2021)
Coarse-grained molecular dynamics study of the self-assembly of polyphilic bolaamphiphiles using the SAFT-? Mie force field
in Molecular Systems Design & Engineering
Fayaz-Torshizi M
(2021)
Coarse-Grained Molecular Simulation of Polymers Supported by the Use of the SAFT-?$\gamma$ Mie Equation of State
in Macromolecular Theory and Simulations
Fayaz-Torshizi M
(2023)
SAFT- ? force field for the simulation of molecular fluids 9: Coarse-grained models for polyaromatic hydrocarbons describing thermodynamic, interfacial, structural, and transport properties
in Journal of Molecular Liquids
Forte E
(2011)
Experimental and molecular modeling study of the three-phase behavior of (n-decane + carbon dioxide + water) at reservoir conditions.
in The journal of physical chemistry. B
Forte E
(2013)
Experimental and molecular modelling study of the three-phase behaviour of (propane+carbon dioxide+water) at reservoir conditions
in The Journal of Supercritical Fluids
Forte E
(2014)
Effective coarse-grained solid-fluid potentials and their application to model adsorption of fluids on heterogeneous surfaces.
in Physical chemistry chemical physics : PCCP
Forte E
(2011)
Application of a renormalization-group treatment to the statistical associating fluid theory for potentials of variable range (SAFT-VR).
in The Journal of chemical 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 |