The molecular frontier: extending the boundaries of process design
Lead Research Organisation:
Imperial College London
Department Name: Chemical Engineering
Abstract
In designing new chemical manufacturing processes, the molecules or materials required (e.g., solvents or catalysts) are often chosen prior to optimising the topology or operating conditions of the product or process. This sequential decision-making process can lead to poor performance of the overall process because all these factors are intrinsically linked. For example, what is the best solvent for a reaction in a pharmaceutical manufacturing process depends on the temperature and pressure of the reactor, but also on what comes next in the process. If it is another reaction, it may be best to find a solvent which works reasonably well for both reactions, in order to avoid expensive additional processing steps such as swapping one solvent for another. By making decisions simultaneously, we can significantly improve the economics of a process and reduce its environmental impact through decreased material use and increased energy efficiency. Such an approach is referred to as integrated product and process design.
There are three elements needed for integrated product and process design: predictive models that can relate changes in the materials and in the process to performance; optimisation formulations that capture mathematically the trade-offs inherent in such complex systems; reliable algorithms that can solve the resulting design problems efficiently. In recent years, we have developed predictive models that have opened up new possibilities in design. The aim of this proposal is therefore to propose new formulations and algorithms for integrated product and process design and to apply them to a series of design problems.
The key challenge in problem formulation is to ensure that innovative (but unknown) solutions are embedded within the optimisation problem so that they can be uncovered. One way to do this is to allow the structure of the molecules or the materials to be part of the decision process by representing them through discrete decisions. Another complementary approach is to develop formulations that allow the identification of optimal mixtures. By mixing known molecules, one can tune the performance of the process. We will propose generic formulations for such problems. We will also tackle the simultaneous design of molecules/mixtures and processes.
In the optimisation algorithms used to solve these design problems, the main issue is to identify the very best (global) solution reliably and in a reasonable amount of time. This is difficult due to the nature of the integrated product and process design problem: it is nonlinear and combinatorial, which means that many local solutions may exist. We will develop robust algorithms for such problems, tackling the different types of mathematics that may be encountered, such as differential equations and/or discrete variables. These generic algorithms will be applicable to large classes of problems and will therefore be useful to solve other optimisation problems.
The findings of this research will be implemented and tested on a set of design case studies we have gathered in recent years through collaboration with industrial partners and other academic groups. Ongoing collaborations will ensure that our formulations and approaches are captured in software tools and suitable to tackle realistic design problems.
There are three elements needed for integrated product and process design: predictive models that can relate changes in the materials and in the process to performance; optimisation formulations that capture mathematically the trade-offs inherent in such complex systems; reliable algorithms that can solve the resulting design problems efficiently. In recent years, we have developed predictive models that have opened up new possibilities in design. The aim of this proposal is therefore to propose new formulations and algorithms for integrated product and process design and to apply them to a series of design problems.
The key challenge in problem formulation is to ensure that innovative (but unknown) solutions are embedded within the optimisation problem so that they can be uncovered. One way to do this is to allow the structure of the molecules or the materials to be part of the decision process by representing them through discrete decisions. Another complementary approach is to develop formulations that allow the identification of optimal mixtures. By mixing known molecules, one can tune the performance of the process. We will propose generic formulations for such problems. We will also tackle the simultaneous design of molecules/mixtures and processes.
In the optimisation algorithms used to solve these design problems, the main issue is to identify the very best (global) solution reliably and in a reasonable amount of time. This is difficult due to the nature of the integrated product and process design problem: it is nonlinear and combinatorial, which means that many local solutions may exist. We will develop robust algorithms for such problems, tackling the different types of mathematics that may be encountered, such as differential equations and/or discrete variables. These generic algorithms will be applicable to large classes of problems and will therefore be useful to solve other optimisation problems.
The findings of this research will be implemented and tested on a set of design case studies we have gathered in recent years through collaboration with industrial partners and other academic groups. Ongoing collaborations will ensure that our formulations and approaches are captured in software tools and suitable to tackle realistic design problems.
Planned Impact
Two main types of users will benefit from the results of this research.
First, the chemical and allied industries (pharmaceutical, oil & gas, ...) will benefit from the ability to design processes that are better - improved economics, decreased environmental impact and safety risks, increased sustainability. This is because they will be able to treat the design problem as a whole, rather than to break it down into smaller problems. By considering at the same time what are the best molecules or materials to use in a process, together with what the best process is, many new options open up. This project will give them tools to pose these important questions, and to answer them reliably.
Second, any business or public body that uses nonlinear optimisation can benefit from this research. Nonlinear optimisation covers a very large set of applications, from process design, to the identification of optimal delivery plans for a disease therapy, to the design of networks, to resource allocation problems. We will develop more robust techniques to solving optimisation problems, with the potential to identify much better solutions than those can be found today. It is not possible to assess a priori how much better the solution might be, but experience has shown us that it can be orders of magnitude better. The applications of optimisation are technological, economic and environmental, and as a result, the novel techniques we will develop in this project can resonate across all of these impact categories.
The impact of the project will be realised through a diverse set of routes in order to be sure to reach a wide audience. This will include training of skilled researchers, dissemination in international refereed journals and at international conferences, collaborations with industry through internships and case studies, workshops and short courses accessible to the academic and industrial communities, and the development of prototype software.
First, the chemical and allied industries (pharmaceutical, oil & gas, ...) will benefit from the ability to design processes that are better - improved economics, decreased environmental impact and safety risks, increased sustainability. This is because they will be able to treat the design problem as a whole, rather than to break it down into smaller problems. By considering at the same time what are the best molecules or materials to use in a process, together with what the best process is, many new options open up. This project will give them tools to pose these important questions, and to answer them reliably.
Second, any business or public body that uses nonlinear optimisation can benefit from this research. Nonlinear optimisation covers a very large set of applications, from process design, to the identification of optimal delivery plans for a disease therapy, to the design of networks, to resource allocation problems. We will develop more robust techniques to solving optimisation problems, with the potential to identify much better solutions than those can be found today. It is not possible to assess a priori how much better the solution might be, but experience has shown us that it can be orders of magnitude better. The applications of optimisation are technological, economic and environmental, and as a result, the novel techniques we will develop in this project can resonate across all of these impact categories.
The impact of the project will be realised through a diverse set of routes in order to be sure to reach a wide audience. This will include training of skilled researchers, dissemination in international refereed journals and at international conferences, collaborations with industry through internships and case studies, workshops and short courses accessible to the academic and industrial communities, and the development of prototype software.
Organisations
- Imperial College London (Fellow, Lead Research Organisation)
- Syngenta International AG (Collaboration)
- Carnegie Mellon University (Collaboration)
- Eli Lilly & Company Ltd (Collaboration)
- Indian Institute of Technology Bombay (Collaboration)
- Argonne National Laboratory (Collaboration)
- Argonne National Laboratory (Project Partner)
- Syngenta (United Kingdom) (Project Partner)
- Procter & Gamble (United Kingdom) (Project Partner)
Publications
Adjiman C
(2021)
Process Systems Engineering Perspective on the Design of Materials and Molecules
in Industrial & Engineering Chemistry Research
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
Beran GJO
(2022)
How many more polymorphs of ROY remain undiscovered.
in Chemical science
Borhani TN
(2019)
Hybrid QSPR models for the prediction of the free energy of solvation of organic solute/solvent pairs.
in Physical chemistry chemical physics : PCCP
Bowskill D
(2018)
New potentials for accurate and efficient ab initio crystal structure prediction methods
in Acta Crystallographica Section A Foundations and Advances
Brand C
(2013)
Validation of a Process Model of CO2 Capture in an Aqueous Solvent, Using an Implicit Molecular Based Treatment of The Reactions
in Energy Procedia
Brand C
(2012)
11th International Symposium on Process Systems Engineering
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
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
Description | We have developed new theories, algorithms and tools to help engineers design new processes and products. These tools have been used to design experiments and reduce uncertainty and cost in process development. They have been used to identify better solvents for crystallisation and liquid-liquid separation, so that pharmaceutical and bio-processes can become more efficient. They have been used to develop new adhesives and drug delivery systems. Furthermore, we have made significant advances to the ability to solve nonconvex problems to global optimality, especially in the field of nonlinear optimisation, where we have developed novel bounding techniques and algorithms, and in the field of bilevel nonlinear and bilevel mixed integer nonlinear optimisation, where we have proposed novel algorithms and demonstrated new theoretical results. |
Exploitation Route | Others can use our software, models and methods to solve their own design problems, in chemical engineering, product and process design, but also in many other areas of engineering and economics that require optimisation. |
Sectors | Agriculture Food and Drink Chemicals Energy Environment Manufacturing including Industrial Biotechology Pharmaceuticals and Medical Biotechnology |
URL | http://www.imperial.ac.uk/people/c.adjiman |
Description | Research findings have been used to support process development across several industrial sectors. They have also led to the development of two major pieces of software, one which is available publicly and another which is being commercialised as software. Furthermore, some of the techniques developed for computer-aided molecular design have been adopted by industry partners and applied to the development of specific processes. |
Sector | Chemicals,Energy,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology |
Impact Types | Economic |
Description | Manufacturing Research Hubs |
Amount | £10,330,544 (GBP) |
Funding ID | EP/P006965/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 01/2017 |
End | 12/2023 |
Description | Systems-based methods for pharmaceutical process development |
Amount | £5,300,000 (GBP) |
Organisation | Eli Lilly & Company Ltd |
Sector | Private |
Country | United Kingdom |
Start | 09/2016 |
End | 12/2022 |
Title | A Library Of Nonconvex Bilevel Test Problems With The Corresponding Ampl Input Files |
Description | This library provides a description of nonconvex bilevel test problems in AMPL format, compatible with the Branch- And- Sandwich Bi Level solver - BASBL: http://basblsolver.github.io/home/ Kindly note, that this is a growing collection of nonconvex bilevel problems meant as a resource for researchers in the field, including problem statement, analysis, solution(s) and input file(s). For more details on these problems please visit wiki-page: https://github.com/basblsolver/test-problems/wiki We welcome contributions and corrections to this resource! |
Type Of Material | Database/Collection of data |
Year Produced | 2016 |
Provided To Others? | Yes |
Title | A library of test problems for bilevel optimisation |
Description | This resource is a collection of test problems, their solutions, and input files for over 90 bilevel optimisation problems. |
Type Of Material | Database/Collection of data |
Year Produced | 2017 |
Provided To Others? | Yes |
Impact | None yet |
URL | http://basblsolver.github.io/BASBLib/ |
Title | Big-M mixture design problems |
Description | Big-M formulations of mixture design problems (from a list) following formulation as generalized disjunctive programming problems. |
Type Of Material | Computer model/algorithm |
Year Produced | 2017 |
Provided To Others? | Yes |
Impact | None yet |
URL | https://zenodo.org/record/35234#.Wpl92ejFK70 |
Title | CCDC 1892916: Experimental Crystal Structure Determination |
Description | Related Article: Tomasz Pawlak, Isaac Sudgen, Grzegorz Bujacz, Dinu Iuga, Steven P. Brown, Marek J. Potrzebowski|2021|Cryst.Growth Des.|21|3328|doi:10.1021/acs.cgd.1c00123 |
Type Of Material | Database/Collection of data |
Year Produced | 2021 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc21jqt4&sid=DataCite |
Title | CCDC 1969989: Experimental Crystal Structure Determination |
Description | Related Article: Tomasz Pawlak, Isaac Sudgen, Grzegorz Bujacz, Dinu Iuga, Steven P. Brown, Marek J. Potrzebowski|2021|Cryst.Growth Des.|21|3328|doi:10.1021/acs.cgd.1c00123 |
Type Of Material | Database/Collection of data |
Year Produced | 2021 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc243y18&sid=DataCite |
Title | CCDC 2009891: Experimental Crystal Structure Determination |
Description | Related Article: A. J. Cruz-Cabeza, E. Taylor, I. J. Sugden, D. H. Bowskill, S. E. Wright, H. Abdullahi, D. Tulegenov, G. Sadiq, R. J. Davey|2020|CrystEngComm|22|7447|doi:10.1039/D0CE00970A |
Type Of Material | Database/Collection of data |
Year Produced | 2020 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc25gg6b&sid=DataCite |
Title | CCDC 2009892: Experimental Crystal Structure Determination |
Description | Related Article: A. J. Cruz-Cabeza, E. Taylor, I. J. Sugden, D. H. Bowskill, S. E. Wright, H. Abdullahi, D. Tulegenov, G. Sadiq, R. J. Davey|2020|CrystEngComm|22|7447|doi:10.1039/D0CE00970A |
Type Of Material | Database/Collection of data |
Year Produced | 2020 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc25gg7c&sid=DataCite |
Title | CCDC 2009893: Experimental Crystal Structure Determination |
Description | Related Article: A. J. Cruz-Cabeza, E. Taylor, I. J. Sugden, D. H. Bowskill, S. E. Wright, H. Abdullahi, D. Tulegenov, G. Sadiq, R. J. Davey|2020|CrystEngComm|22|7447|doi:10.1039/D0CE00970A |
Type Of Material | Database/Collection of data |
Year Produced | 2020 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc25gg8d&sid=DataCite |
Title | CCDC 2009894: Experimental Crystal Structure Determination |
Description | Related Article: A. J. Cruz-Cabeza, E. Taylor, I. J. Sugden, D. H. Bowskill, S. E. Wright, H. Abdullahi, D. Tulegenov, G. Sadiq, R. J. Davey|2020|CrystEngComm|22|7447|doi:10.1039/D0CE00970A |
Type Of Material | Database/Collection of data |
Year Produced | 2020 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc25gg9f&sid=DataCite |
Title | CCDC 2009895: Experimental Crystal Structure Determination |
Description | Related Article: A. J. Cruz-Cabeza, E. Taylor, I. J. Sugden, D. H. Bowskill, S. E. Wright, H. Abdullahi, D. Tulegenov, G. Sadiq, R. J. Davey|2020|CrystEngComm|22|7447|doi:10.1039/D0CE00970A |
Type Of Material | Database/Collection of data |
Year Produced | 2020 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc25ggbg&sid=DataCite |
Title | CCDC 2009896: Experimental Crystal Structure Determination |
Description | Related Article: A. J. Cruz-Cabeza, E. Taylor, I. J. Sugden, D. H. Bowskill, S. E. Wright, H. Abdullahi, D. Tulegenov, G. Sadiq, R. J. Davey|2020|CrystEngComm|22|7447|doi:10.1039/D0CE00970A |
Type Of Material | Database/Collection of data |
Year Produced | 2020 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc25ggch&sid=DataCite |
Title | CCDC 2009897: Experimental Crystal Structure Determination |
Description | Related Article: A. J. Cruz-Cabeza, E. Taylor, I. J. Sugden, D. H. Bowskill, S. E. Wright, H. Abdullahi, D. Tulegenov, G. Sadiq, R. J. Davey|2020|CrystEngComm|22|7447|doi:10.1039/D0CE00970A |
Type Of Material | Database/Collection of data |
Year Produced | 2020 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc25ggdj&sid=DataCite |
Title | CCDC 2009898: Experimental Crystal Structure Determination |
Description | Related Article: A. J. Cruz-Cabeza, E. Taylor, I. J. Sugden, D. H. Bowskill, S. E. Wright, H. Abdullahi, D. Tulegenov, G. Sadiq, R. J. Davey|2020|CrystEngComm|22|7447|doi:10.1039/D0CE00970A |
Type Of Material | Database/Collection of data |
Year Produced | 2020 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc25ggfk&sid=DataCite |
Title | CCDC 2009899: Experimental Crystal Structure Determination |
Description | Related Article: A. J. Cruz-Cabeza, E. Taylor, I. J. Sugden, D. H. Bowskill, S. E. Wright, H. Abdullahi, D. Tulegenov, G. Sadiq, R. J. Davey|2020|CrystEngComm|22|7447|doi:10.1039/D0CE00970A |
Type Of Material | Database/Collection of data |
Year Produced | 2020 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc25gggl&sid=DataCite |
Title | CCDC 2009900: Experimental Crystal Structure Determination |
Description | Related Article: A. J. Cruz-Cabeza, E. Taylor, I. J. Sugden, D. H. Bowskill, S. E. Wright, H. Abdullahi, D. Tulegenov, G. Sadiq, R. J. Davey|2020|CrystEngComm|22|7447|doi:10.1039/D0CE00970A |
Type Of Material | Database/Collection of data |
Year Produced | 2020 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc25gghm&sid=DataCite |
Title | CCDC 2009901: Experimental Crystal Structure Determination |
Description | Related Article: A. J. Cruz-Cabeza, E. Taylor, I. J. Sugden, D. H. Bowskill, S. E. Wright, H. Abdullahi, D. Tulegenov, G. Sadiq, R. J. Davey|2020|CrystEngComm|22|7447|doi:10.1039/D0CE00970A |
Type Of Material | Database/Collection of data |
Year Produced | 2020 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc25ggjn&sid=DataCite |
Title | CCDC 2009902: Experimental Crystal Structure Determination |
Description | Related Article: A. J. Cruz-Cabeza, E. Taylor, I. J. Sugden, D. H. Bowskill, S. E. Wright, H. Abdullahi, D. Tulegenov, G. Sadiq, R. J. Davey|2020|CrystEngComm|22|7447|doi:10.1039/D0CE00970A |
Type Of Material | Database/Collection of data |
Year Produced | 2020 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc25ggkp&sid=DataCite |
Title | CCDC 2009903: Experimental Crystal Structure Determination |
Description | Related Article: A. J. Cruz-Cabeza, E. Taylor, I. J. Sugden, D. H. Bowskill, S. E. Wright, H. Abdullahi, D. Tulegenov, G. Sadiq, R. J. Davey|2020|CrystEngComm|22|7447|doi:10.1039/D0CE00970A |
Type Of Material | Database/Collection of data |
Year Produced | 2020 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc25gglq&sid=DataCite |
Title | CCDC 2039408: Experimental Crystal Structure Determination |
Description | Related Article: Daniel Tchon, David Bowskill, Isaac Sugden, Piotr Piotrowski, Anna Makal|2021|J.Mater.Chem.C|9|2491|doi:10.1039/D0TC05522K |
Type Of Material | Database/Collection of data |
Year Produced | 2021 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26g5c7&sid=DataCite |
Title | CCDC 2039409: Experimental Crystal Structure Determination |
Description | Related Article: Daniel Tchon, David Bowskill, Isaac Sugden, Piotr Piotrowski, Anna Makal|2021|J.Mater.Chem.C|9|2491|doi:10.1039/D0TC05522K |
Type Of Material | Database/Collection of data |
Year Produced | 2021 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26g5d8&sid=DataCite |
Title | CCDC 2039410: Experimental Crystal Structure Determination |
Description | Related Article: Daniel Tchon, David Bowskill, Isaac Sugden, Piotr Piotrowski, Anna Makal|2021|J.Mater.Chem.C|9|2491|doi:10.1039/D0TC05522K |
Type Of Material | Database/Collection of data |
Year Produced | 2021 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26g5f9&sid=DataCite |
Title | CCDC 2039411: Experimental Crystal Structure Determination |
Description | Related Article: Daniel Tchon, David Bowskill, Isaac Sugden, Piotr Piotrowski, Anna Makal|2021|J.Mater.Chem.C|9|2491|doi:10.1039/D0TC05522K |
Type Of Material | Database/Collection of data |
Year Produced | 2021 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26g5gb&sid=DataCite |
Title | CCDC 2039412: Experimental Crystal Structure Determination |
Description | Related Article: Daniel Tchon, David Bowskill, Isaac Sugden, Piotr Piotrowski, Anna Makal|2021|J.Mater.Chem.C|9|2491|doi:10.1039/D0TC05522K |
Type Of Material | Database/Collection of data |
Year Produced | 2021 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26g5hc&sid=DataCite |
Title | CCDC 2039413: Experimental Crystal Structure Determination |
Description | Related Article: Daniel Tchon, David Bowskill, Isaac Sugden, Piotr Piotrowski, Anna Makal|2021|J.Mater.Chem.C|9|2491|doi:10.1039/D0TC05522K |
Type Of Material | Database/Collection of data |
Year Produced | 2021 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26g5jd&sid=DataCite |
Title | CCDC 2039414: Experimental Crystal Structure Determination |
Description | Related Article: Daniel Tchon, David Bowskill, Isaac Sugden, Piotr Piotrowski, Anna Makal|2021|J.Mater.Chem.C|9|2491|doi:10.1039/D0TC05522K |
Type Of Material | Database/Collection of data |
Year Produced | 2021 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26g5kf&sid=DataCite |
Title | CCDC 2039415: Experimental Crystal Structure Determination |
Description | Related Article: Daniel Tchon, David Bowskill, Isaac Sugden, Piotr Piotrowski, Anna Makal|2021|J.Mater.Chem.C|9|2491|doi:10.1039/D0TC05522K |
Type Of Material | Database/Collection of data |
Year Produced | 2021 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26g5lg&sid=DataCite |
Title | CCDC 2039416: Experimental Crystal Structure Determination |
Description | Related Article: Daniel Tchon, David Bowskill, Isaac Sugden, Piotr Piotrowski, Anna Makal|2021|J.Mater.Chem.C|9|2491|doi:10.1039/D0TC05522K |
Type Of Material | Database/Collection of data |
Year Produced | 2021 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26g5mh&sid=DataCite |
Title | CCDC 2039417: Experimental Crystal Structure Determination |
Description | Related Article: Daniel Tchon, David Bowskill, Isaac Sugden, Piotr Piotrowski, Anna Makal|2021|J.Mater.Chem.C|9|2491|doi:10.1039/D0TC05522K |
Type Of Material | Database/Collection of data |
Year Produced | 2021 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26g5nj&sid=DataCite |
Title | CCDC 2039418: Experimental Crystal Structure Determination |
Description | Related Article: Daniel Tchon, David Bowskill, Isaac Sugden, Piotr Piotrowski, Anna Makal|2021|J.Mater.Chem.C|9|2491|doi:10.1039/D0TC05522K |
Type Of Material | Database/Collection of data |
Year Produced | 2021 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26g5pk&sid=DataCite |
Title | CCDC 2039419: Experimental Crystal Structure Determination |
Description | Related Article: Daniel Tchon, David Bowskill, Isaac Sugden, Piotr Piotrowski, Anna Makal|2021|J.Mater.Chem.C|9|2491|doi:10.1039/D0TC05522K |
Type Of Material | Database/Collection of data |
Year Produced | 2021 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26g5ql&sid=DataCite |
Title | CCDC 2039420: Experimental Crystal Structure Determination |
Description | Related Article: Daniel Tchon, David Bowskill, Isaac Sugden, Piotr Piotrowski, Anna Makal|2021|J.Mater.Chem.C|9|2491|doi:10.1039/D0TC05522K |
Type Of Material | Database/Collection of data |
Year Produced | 2021 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26g5rm&sid=DataCite |
Title | CCDC 2039421: Experimental Crystal Structure Determination |
Description | Related Article: Daniel Tchon, David Bowskill, Isaac Sugden, Piotr Piotrowski, Anna Makal|2021|J.Mater.Chem.C|9|2491|doi:10.1039/D0TC05522K |
Type Of Material | Database/Collection of data |
Year Produced | 2021 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26g5sn&sid=DataCite |
Title | CCDC 2039422: Experimental Crystal Structure Determination |
Description | Related Article: Daniel Tchon, David Bowskill, Isaac Sugden, Piotr Piotrowski, Anna Makal|2021|J.Mater.Chem.C|9|2491|doi:10.1039/D0TC05522K |
Type Of Material | Database/Collection of data |
Year Produced | 2021 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26g5tp&sid=DataCite |
Title | CCDC 2039423: Experimental Crystal Structure Determination |
Description | Related Article: Daniel Tchon, David Bowskill, Isaac Sugden, Piotr Piotrowski, Anna Makal|2021|J.Mater.Chem.C|9|2491|doi:10.1039/D0TC05522K |
Type Of Material | Database/Collection of data |
Year Produced | 2021 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26g5vq&sid=DataCite |
Title | CCDC 2166157: Experimental Crystal Structure Determination |
Description | Related Article: Isaac J. Sugden, Doris E. Braun, David H. Bowskill, Claire S. Adjiman, Constantinos C. Pantelides|2022|Cryst.Growth Des.|22|4513|doi:10.1021/acs.cgd.2c00433 |
Type Of Material | Database/Collection of data |
Year Produced | 2022 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2bq216&sid=DataCite |
Title | CCDC 2166158: Experimental Crystal Structure Determination |
Description | Related Article: Isaac J. Sugden, Doris E. Braun, David H. Bowskill, Claire S. Adjiman, Constantinos C. Pantelides|2022|Cryst.Growth Des.|22|4513|doi:10.1021/acs.cgd.2c00433 |
Type Of Material | Database/Collection of data |
Year Produced | 2022 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2bq227&sid=DataCite |
Title | CCDC 2166159: Experimental Crystal Structure Determination |
Description | Related Article: Isaac J. Sugden, Doris E. Braun, David H. Bowskill, Claire S. Adjiman, Constantinos C. Pantelides|2022|Cryst.Growth Des.|22|4513|doi:10.1021/acs.cgd.2c00433 |
Type Of Material | Database/Collection of data |
Year Produced | 2022 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2bq238&sid=DataCite |
Title | CCDC 2166160: Experimental Crystal Structure Determination |
Description | Related Article: Isaac J. Sugden, Doris E. Braun, David H. Bowskill, Claire S. Adjiman, Constantinos C. Pantelides|2022|Cryst.Growth Des.|22|4513|doi:10.1021/acs.cgd.2c00433 |
Type Of Material | Database/Collection of data |
Year Produced | 2022 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2bq249&sid=DataCite |
Title | Hull relaxation of mixture design |
Description | A set of GAMS models that represent the hull relaxation of mixture design problems (select from a list) formulated as generalised disjunctive programming |
Type Of Material | Computer model/algorithm |
Year Produced | 2017 |
Provided To Others? | Yes |
Impact | None yet |
URL | https://zenodo.org/record/45297#.Wpl9EejFK70 |
Title | Models for mixture design from atom groups |
Description | This set of models (in GAMS) enables the design of mixtures of novel compounds to achieve better processing |
Type Of Material | Computer model/algorithm |
Year Produced | 2018 |
Provided To Others? | Yes |
Impact | None yet. |
URL | https://zenodo.org/record/1154203#.Wpl8bOjFK70 |
Title | Multi-objective optimization of equation of state molecular parameters: SAFT-VR Mie models for water |
Description | Supporting document containing information on the Pareto points and thermodynamic calculations. |
Type Of Material | Database/Collection of data |
Year Produced | 2022 |
Provided To Others? | Yes |
URL | https://zenodo.org/record/6560772 |
Description | Argonne |
Organisation | Argonne National Laboratory |
Country | United States |
Sector | Public |
PI Contribution | We are providing feedback on software developed at Argonne National Lab |
Collaborator Contribution | They are providing software for us to build on and develop new techniques Training of PhD student and postdoc Advice on optimisation techniques |
Impact | Chemical engineering and mathematics |
Start Year | 2012 |
Description | Ashutosh Mahajan, IIT Mumbai, India |
Organisation | Indian Institute of Technology Bombay |
Country | India |
Sector | Academic/University |
PI Contribution | Extended the capabilities of Minotaur to nonlinear and bilevel global optimisation |
Collaborator Contribution | Providing and supporting the Minotaur platform |
Impact | BASBL code and NLP code. This collaboration involves chemical engineers, computer scientists and operations researchers |
Start Year | 2015 |
Description | CMU - Grossmann |
Organisation | Carnegie Mellon University |
Department | Department of Chemical Engineering |
Country | United States |
Sector | Academic/University |
PI Contribution | Dissemination of research findings |
Collaborator Contribution | Advice on solution strategies Training of PhD student |
Impact | None yet |
Start Year | 2017 |
Description | Eli Lilly - Leadership Fellowship |
Organisation | Eli Lilly & Company Ltd |
Country | United Kingdom |
Sector | Private |
PI Contribution | Design of a method to support process development and reduce the cost of experiments |
Collaborator Contribution | Provision of case studies and understanding of industrial context Delivery of short course on multivariate statistical analysis (2015 and 2016) |
Impact | Implementation of experiment design approach in GAMS modelling environment |
Start Year | 2014 |
Description | Syngenta |
Organisation | Syngenta International AG |
Country | Switzerland |
Sector | Private |
PI Contribution | Knowledge dissemination Advice on optimisation problems Training on optimisation methods Provision of solutions to specific industrial problems |
Collaborator Contribution | Provision of case studies and insights on application areas of relevance. Testing of methods developed to case studies provided by the company. |
Impact | Creation of a tool based on multi-objective optimisation to analyse the risks of application strategies for different agrochemicals and to mitigate those risks. Training of an undergraduate student |
Start Year | 2012 |
Title | BASBL |
Description | Implementation of the Branch-and-Sandwich Algorithm for the solution of nonconvex bilevel optimisation problems. |
Type Of Technology | Software |
Year Produced | 2015 |
Impact | None yet, it has just been completed. |
URL | https://github.com/basblsolver/home |
Company Name | Octeract |
Description | Octeract develops optimisation software for scientists and engineers, aiming to solve mathematical, non-linear optimization problems. |
Year Established | 2017 |
Impact | Job creation, new products and value creation. |
Website | https://octeract.gg/ |
Description | Mathematiques appliquees |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Schools |
Results and Impact | Presentation on the role of mathematics in engineering to an audience of 15 year old students. After my talk, several students decided to pursue engineering studies |
Year(s) Of Engagement Activity | 2013,2014,2015,2016 |
Description | PSE APMF 2014 |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | interest in research and use of software tool deriving from research setting up collaboration with new research partner |
Year(s) Of Engagement Activity | 2014 |
URL | http://www.psenterprise.com/events/uk/2014/apmf/overview.html |
Description | The Branch-and-Sandwich Algorithm : A Deterministic Global Optimization Algorithm for Bi-Level Programming Problems |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Presentation to Optimization Research group at Argonne National Lab, as part of a collaborative visit. Collaboration on software with Argonne National Lab |
Year(s) Of Engagement Activity | 2012 |