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
Gopinath S
(2016)
26th European Symposium on Computer Aided Process Engineering
Lee Y
(2020)
A comparative study of multi-objective optimization methodologies for molecular and process design
in Computers & Chemical Engineering
Ramrattan N
(2015)
A corresponding-states framework for the description of the Mie family of intermolecular potentials
in Molecular Physics
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
Struebing H
(2017)
A QM-CAMD approach to solvent design for optimal reaction rates
in Chemical Engineering Science
Sugden I
(2016)
Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. I. Adaptive local approximate models.
in Acta crystallographica Section B, Structural science, crystal engineering and materials
Sugden IJ
(2019)
Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. II. Smoothed intramolecular potentials.
in Acta crystallographica Section B, Structural science, crystal engineering and materials
Lafitte T
(2013)
Accurate statistical associating fluid theory for chain molecules formed from Mie segments.
in The Journal of chemical physics
Lu L
(2014)
Adsorption and separation of CO2/CH4 mixtures using nanoporous adsorbents by molecular simulation
in Fluid Phase Equilibria
Jiménez-Serratos G
(2019)
Aggregation Behavior of Model Asphaltenes Revealed from Large-Scale Coarse-Grained Molecular Simulations.
in The journal of physical chemistry. B
Papadopoulos A
(2020)
An approach for simultaneous computer-aided molecular design with holistic sustainability assessment: Application to phase-change CO2 capture solvents
in Computers & Chemical Engineering
Habgood M
(2013)
Analysis of Enantiospecific and Diastereomeric Cocrystal Systems by Crystal Structure Prediction
in Crystal Growth & Design
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
Jover J
(2015)
Aspects of Asphaltene Aggregation Obtained from Coarse-Grained Molecular Modeling
in Energy & Fuels
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
Paulavicius R
(2020)
BASBL: Branch-And-Sandwich BiLevel solver. Implementation and computational study with the BASBLib test set
in Computers & Chemical Engineering
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
Jaeger F
(2018)
Bulk viscosity of molecular fluids.
in The Journal of chemical physics
Cruz-Cabeza A
(2020)
Can solvated intermediates inform us about nucleation pathways? The case of ß- p ABA
in CrystEngComm
Bui M
(2018)
Carbon capture and storage (CCS): the way forward
in Energy & Environmental Science
Herdes C
(2015)
Coarse grained force field for the molecular simulation of natural gases and condensates
in Fluid Phase Equilibria
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
Schmidt J
(2021)
Computational Screening of Chiral Organic Semiconductors: Exploring Side-Group Functionalization and Assembly to Optimize Charge Transport
in Crystal Growth & Design
Jonuzaj S
(2019)
Computer-aided design of optimal environmentally benign solvent-based adhesive products
in Computers & Chemical Engineering
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
Struebing H
(2013)
Computer-aided molecular design of solvents for accelerated reaction kinetics.
in Nature chemistry
Wu L
(2018)
Demixing, surface nematization, and competing adsorption in binary mixtures of hard rods and hard spheres under confinement.
in The Journal of chemical physics
Perdomo F
(2021)
Description of the thermodynamic properties and fluid-phase behavior of aqueous solutions of linear, branched, and cyclic amines
in AIChE Journal
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
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
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
Habgood M
(2015)
Efficient Handling of Molecular Flexibility in Ab Initio Generation of Crystal Structures.
in Journal of chemical theory and computation
Zheng L
(2019)
Employing SAFT Coarse-Grained Force Fields for the Molecular Simulation of Thermodynamic and Transport Properties of CO 2 - n -Alkane Mixtures
in Journal of Chemical & Engineering Data
Lee Y
(2023)
Enabling the direct solution of challenging computer-aided molecular and process design problems: Chemical absorption of carbon dioxide
in Computers & Chemical Engineering
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
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
Al Ghafri SZ
(2014)
Experimental and modeling study of the phase behavior of (methane + CO2 + water) mixtures.
in The journal of physical chemistry. B
Jiménez-Serratos G
(2019)
Extension of the effective solid-fluid Steele potential for Mie force fields
in Molecular Physics
Müller EA
(2017)
Extension of the SAFT-VR Mie EoS To Model Homonuclear Rings and Its Parametrization Based on the Principle of Corresponding States.
in Langmuir : the ACS journal of surfaces and colloids
Cárdenas H
(2019)
Extension of the SAFT-VR-Mie equation of state for adsorption
in Journal of Molecular Liquids
Jover J
(2015)
Fluid-fluid coexistence in an athermal colloid-polymer mixture: thermodynamic perturbation theory and continuum molecular-dynamics simulation
in Molecular Physics
Mejía A
(2014)
Force Fields for Coarse-Grained Molecular Simulations from a Corresponding States Correlation
in Industrial & Engineering Chemistry Research
Herdes C
(2013)
Fundamental studies of methyl iodide adsorption in DABCO impregnated activated carbons.
in Langmuir : the ACS journal of surfaces and colloids
Zhu K
(2020)
Generating a Machine-Learned Equation of State for Fluid Properties.
in The journal of physical chemistry. B
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 |