Molecular Systems Engineering of High-Value Structured and Formulated Products
Lead Research Organisation:
Imperial College London
Department Name: Chemical Engineering
Abstract
The focus of research in Molecular Systems Engineering is the development of methods and tools for the design of better products and processes in applications where molecular interactions play a central role. To date we have developed a successful activity focussed mostly on large-scale gas-liquid processes. A strategic objective of this proposal is to make a leap to the more challenging high-value manufacturing arena, where formulated and structured products are prevalent. The combination of fundamental physical understanding, mathematical models, and numerical methods is the cornerstone of our approach. It allows us to reduce our dependence on rules-of-thumb which have traditionally been used to make models tractable but which have a limited validity. The success of this approach is strongly dependent upon the ability to exploit the synergies between molecular modelling and process engineering, as we have demonstrated in the design of novel processes for carbon dioxide capture from natural gas. Our team of investigators and RAs will be ideally positioned to overcome the challenges posed by high-value products and processes thanks to its current expertise, the investment we have made in breaking down the barriers to interdisciplinary work, and the new skills, continuity and flexibility afforded by a platform grant.
An overriding objective of the platform grant is to fast-track the careers of the individual researchers involved. Supporting the careers of researchers has always been central to our approach to research. This grant will give us a unique ability to push this further by providing us with the resources and critical mass to put in place a more structured development programme.
An overriding objective of the platform grant is to fast-track the careers of the individual researchers involved. Supporting the careers of researchers has always been central to our approach to research. This grant will give us a unique ability to push this further by providing us with the resources and critical mass to put in place a more structured development programme.
Planned Impact
The economic and societal impact of the proposed research will be realised through improvements in product and process design in the high-value chemical manufacturing sector, which includes pharmaceuticals, agrochemicals, consumer products, paints & coatings, refrigerants. These industries play an important role in the UK economy, and develop products which have a clear impact on healthcare and well-being. One aim of this platform grant is to develop techniques rooted in fundamentals that are relevant to practical applications and can be adopted by industry. The strong emphasis on the development of highly-skilled postdoctoral researchers will also be an important catalyst for technology transfer.
Four leading companies from the high-value chemical manufacturing sector (BMS, GSK, Syngenta, Procter & Gamble) have stated the importance of the challenges we aim to address, and the appropriateness of the methods we will pursue. They will benefit from the research through direct involvement with the work. We will also make sure we reach other industrial beneficiaries thanks to our engagement with the Chemistry Innovation KTN, the EPSRC Directed Assembly Grand Challenge Network, the Industrial Consortium of the Centre for Process Systems Engineering (CPSE) and professional societies.
The team of investigators has a very strong track record of transferring technology transfer through spin-out companies, software licensing, short courses and workshops, training of high-calibre researchers, consulting, and industrially-sponsored research. Notable achievements include (i) the creation of PSE Ltd, a high-technology company delivering software and consulting services to a large number of Fortune 500 companies and winner of the prestigious MacRobert Award of the Royal Academy of Engineering (2007), and (ii) the licensing of SAFT technology. The impact plan we have developed is based on a range of routes to maximise the likelihood of success and to reach as wide a community as possible: training of researchers, publication in leading journals, conference presentations, participating in CPSE industrial consortium meetings, provision of a website, development of advanced courses for undergraduate and MSc students, two workshops, and identification of new partners.
Four leading companies from the high-value chemical manufacturing sector (BMS, GSK, Syngenta, Procter & Gamble) have stated the importance of the challenges we aim to address, and the appropriateness of the methods we will pursue. They will benefit from the research through direct involvement with the work. We will also make sure we reach other industrial beneficiaries thanks to our engagement with the Chemistry Innovation KTN, the EPSRC Directed Assembly Grand Challenge Network, the Industrial Consortium of the Centre for Process Systems Engineering (CPSE) and professional societies.
The team of investigators has a very strong track record of transferring technology transfer through spin-out companies, software licensing, short courses and workshops, training of high-calibre researchers, consulting, and industrially-sponsored research. Notable achievements include (i) the creation of PSE Ltd, a high-technology company delivering software and consulting services to a large number of Fortune 500 companies and winner of the prestigious MacRobert Award of the Royal Academy of Engineering (2007), and (ii) the licensing of SAFT technology. The impact plan we have developed is based on a range of routes to maximise the likelihood of success and to reach as wide a community as possible: training of researchers, publication in leading journals, conference presentations, participating in CPSE industrial consortium meetings, provision of a website, development of advanced courses for undergraduate and MSc students, two workshops, and identification of new partners.
Publications
Müller E
(2013)
Purification of water through nanoporous carbon membranes: a molecular simulation viewpoint
in Current Opinion in Chemical Engineering
Lafitte T
(2013)
Accurate statistical associating fluid theory for chain molecules formed from Mie segments.
in The Journal of chemical physics
Wu L
(2013)
Liquid crystal phase behaviour of attractive disc-like particles.
in International journal of molecular sciences
Habgood M
(2013)
Analysis of Enantiospecific and Diastereomeric Cocrystal Systems by Crystal Structure Prediction
in Crystal Growth & Design
Long Y
(2013)
On the molecular origin of high-pressure effects in nanoconfinement: the role of surface chemistry and roughness.
in The Journal of chemical physics
Herdes C
(2013)
Fundamental studies of methyl iodide adsorption in DABCO impregnated activated carbons.
in Langmuir : the ACS journal of surfaces and colloids
Santiso E
(2013)
On the Calculation of Solid-Fluid Contact Angles from Molecular Dynamics
in Entropy
Struebing H
(2013)
Computer-aided molecular design of solvents for accelerated reaction kinetics.
in Nature chemistry
Horton RM
(2013)
New methods for calculating the free energy of charged defects in solid electrolytes.
in Journal of physics. Condensed matter : an Institute of Physics journal
Lu L
(2014)
Adsorption and separation of CO2/CH4 mixtures using nanoporous adsorbents by molecular simulation
in Fluid Phase Equilibria
Siougkrou E
(2014)
On the optimal design of gas-expanded liquids based on process performance
in Chemical Engineering Science
Schreckenberg J
(2014)
Modelling of the thermodynamic and solvation properties of electrolyte solutions with the statistical associating fluid theory for potentials of variable range
in Molecular Physics
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
Al Ghafri SZ
(2014)
Experimental and modeling study of the phase behavior of (methane + CO2 + water) mixtures.
in The journal of physical chemistry. B
Braga C
(2014)
Nonequilibrium molecular dynamics simulation of diffusion at the liquid-liquid interface.
in The Journal of chemical physics
Pantelides C
(2014)
Prediction and Calculation of Crystal Structures - Methods and Applications
Pereira F
(2014)
On the impact of using volume as an independent variable for the solution of P - T fluid-phase equilibrium with equations of state
in Computers & Chemical Engineering
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
Müller EA
(2014)
Resolving Discrepancies in the Measurements of the Interfacial Tension for the CO2 + H2O Mixture by Computer Simulation.
in The journal of physical chemistry letters
Papaioannou V
(2014)
Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments.
in The Journal of chemical physics
Mejía A
(2014)
Force Fields for Coarse-Grained Molecular Simulations from a Corresponding States Correlation
in Industrial & Engineering Chemistry Research
Jover J
(2015)
Fluid-fluid coexistence in an athermal colloid-polymer mixture: thermodynamic perturbation theory and continuum molecular-dynamics simulation
in Molecular Physics
Habgood M
(2015)
Efficient Handling of Molecular Flexibility in Ab Initio Generation of Crystal Structures.
in Journal of chemical theory and computation
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
Dufal S
(2015)
Developing intermolecular-potential models for use with the SAFT - VR M ie equation of state
in AIChE Journal
Ramrattan N
(2015)
A corresponding-states framework for the description of the Mie family of intermolecular potentials
in Molecular Physics
Cristino A
(2015)
High-temperature vapour-liquid equilibrium for ethanol-1-propanol mixtures and modeling with SAFT-VR
in Fluid Phase Equilibria
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
Theodorakis PE
(2015)
Superspreading: mechanisms and molecular design.
in Langmuir : the ACS journal of surfaces and colloids
Lobanova O
(2015)
SAFT-? force field for the simulation of molecular fluids: 4. A single-site coarse-grained model of water applicable over a wide temperature range
in Molecular Physics
Jover J
(2015)
Aspects of Asphaltene Aggregation Obtained from Coarse-Grained Molecular Modeling
in Energy & Fuels
Theodorakis PE
(2015)
Modelling the superspreading of surfactant-laden droplets with computer simulation.
in Soft matter
Lau GV
(2015)
Water droplet excess free energy determined by cluster mitosis using guided molecular dynamics.
in The Journal of chemical physics
Frentrup H
(2015)
In Silico Determination of Gas Permeabilities by Non-Equilibrium Molecular Dynamics: CO2 and He through PIM-1.
in Membranes
Wu L
(2015)
Publisher's Note: "Orientational ordering and phase behaviour of binary mixtures of hard spheres and hard spherocylinders" [J. Chem. Phys. 143, 044906 (2015)].
in The Journal of chemical physics
Herdes C
(2015)
Coarse grained force field for the molecular simulation of natural gases and condensates
in Fluid Phase Equilibria
Papadokonstantakis S
(2015)
Sustainability of Products, Processes and Supply Chains - Theory and Applications
Vasileiadis M
(2015)
Prediction of the crystal structures of axitinib, a polymorphic pharmaceutical molecule
in Chemical Engineering Science
Wu L
(2015)
Orientational ordering and phase behaviour of binary mixtures of hard spheres and hard spherocylinders.
in The Journal of chemical physics
Papadopoulos A
(2016)
Computer-aided molecular design and selection of CO 2 capture solvents based on thermodynamics, reactivity and sustainability
in Molecular Systems Design & Engineering
Papaioannou V
(2016)
Application of the SAFT-? Mie group contribution equation of state to fluids of relevance to the oil and gas industry
in Fluid Phase Equilibria
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
Muscatello J
(2016)
Optimizing Water Transport through Graphene-Based Membranes: Insights from Nonequilibrium Molecular Dynamics.
in ACS applied materials & interfaces
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
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
Reilly AM
(2016)
Report on the sixth blind test of organic crystal structure prediction methods.
in Acta crystallographica Section B, Structural science, crystal engineering and materials
Description | Developed generic group contribution and simulation platform for the thermodynamic, structural and dynamical properties of complex fluid mixtures and molecular solids and materials. |
Exploitation Route | software and theoretical methodology and technology transfer |
Sectors | Agriculture, Food and Drink,Chemicals,Energy,Environment,Healthcare,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology |
URL | http://molecularsystemsengineering.org/ |
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, Eli Lilly, 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, AstraZeneca) for the prediction of API solubility and partitioning, and in the area of carbon capture and storage. |
First Year Of Impact | 2013 |
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 |
Title | Modelling and prediction of the thermophysical properties of aqueous mixtures of choline geranate and geranic acid (CAGE) using SAFT-g Mie |
Description | Calculated and experimental data for all the figures in the publication |
Type Of Material | Database/Collection of data |
Year Produced | 2019 |
Provided To Others? | Yes |
Title | Modelling and prediction of the thermophysical properties of aqueous mixtures of choline geranate and geranic acid (CAGE) using SAFT-g Mie |
Description | Calculated and experimental data for all the figures in the publication |
Type Of Material | Database/Collection of data |
Year Produced | 2019 |
Provided To Others? | Yes |