Publications
The following papers, presentations, posters and other publications arising from the project are available via the links provided. In some cases (for example journal publications) external sites may require you to provide registration information / payment to access full details. If you are having difficulty in accessing information located on another site please contact the administrator or other designated contact on that site. If you are unable to open a link on addopt.org or you suspect a broken link, please contact us for assistance.
Papers
| Title | Communicating Author | Co-authors | Affiliation | Reference | Date |
| Numerical investigation of particle-fluid flows: formulation, analysis and application | Y. Ghaffari Motlagh | A. Hassanpour; A.E. Bayly | Leeds | 25th UKACM Conference on Computational Mechanics, Birmingham, UK | Apr-17 |
|
Crystal morphology and interfacial stability of RS-Ibuprofen in relation to its molecular and synthonic structure |
K.J. Roberts | T.T.H. Nguyen; I. Rosbottom; R.B. Hammond; I. Marziano | Leeds |
Cryst. Growth Des., 2017, 17 (6), pp 3088–3099
DOI: 10.1021/acs.cgd.6b01878 |
Apr-17 |
|
Influence of Solvent Composition on the Crystal Morphology and Structure of p-Aminobenzoic Acid Crystallized from Mixed Ethanol and Nitromethane Solutions |
I. Rosbottom | C.Y. Ma; T.D. Turner; R.A. O’Connel; J. Loughre, G. Sadiq; R.J. Davey; K.J. Roberts | Leeds; Manchester |
Cryst. Growth Des., 2017, 17 (8), pp 4151–4161
DOI: 10.1021/acs.cgd.7b00425 |
Jun-17
|
| Modelling drying and crystallisation in a single droplet | M. Ali | T. Mahmud; P.J. Heggs; A.E. Bayly | Leeds | Eurodrying2017, Liege, Belgium | Jun-17 |
| The Influence of Solid State Information and Descriptor Selection on Statistical Models of Temperature Dependent Aqueous Solubility |
E.B. Martin | R.L. Marchese Robinson; K.J. Roberts | Leeds | Journal of Cheminformatics 2018 10:44 | Aug-18
|
| DL_POLY/DL_FIELD/DL_ANALYSER – An Integrated Software Platform for Molecular Simulations to Explore the Synthonic Interactions in Benzoic Acid/Hexane Solutions | I. Rosbottom | C. W. Yong; Dawn Geatches; R.B. Hammond; I.T. Todorov; K.J. Roberts | Leeds; STFC | (Submitted to) Molecular Simulation | Apr-18 |
|
Predicting mechanical properties of crystals through topological analysis |
Mathew J. Bryant | Andrew G.P. Maloney; R.A Sykes | CCDC |
CrystEngComm, 2018,20, 2698-2704
DOI:10.1039/C8CE00454D |
Apr-18 |
| Modelling of spray drying process using a detailed drying kinetics and crystalline transformation model in a lab-scale dryer | A.E. Bayly | M. Ali; T. Mahmud; P.J. Heggs | Leeds | (In prep) Advanced Powder Technology - WCPT 2018 Special Edition | May-18 |
| Combining Morphological Population Balances with Face-Specific Growth Kinetics Data to Model and Predict the Crystallisation Processes for Ibuprofen | C.Y. Ma | K.J. Roberts | Leeds | (Submitted to) Industrial & Engineering Chemistry Research |
May-18
|
|
Examination of the inequivalent wetting of the habit surfaces of RS-ibuprofen using grid-based molecular modelling |
I. Rosbottom | J.H. Pickering; B. Etbon; R.B. Hammond; K.J. Roberts | Leeds |
Phys Chem Chem Phys. 2018 May 3;20(17):11622-11633.
DOI: 10.1039/c7cp08354h |
May-18
|
| Micro-mechanical properties of β-LGA needle-shaped organic crystals | F.L. Muller | F.S. Hallac; I.S. Fragkopoulos; S.D. Conell |
Leeds
|
(Submitted to) Chemical Engineering Journal |
Jun-18
|
| DEM Analysis of the Effect of Particle Shape, Cohesion and Strain Rate on Powder Rheometry | M. Ghadiri | V. Vivacqua; A. López; R.B. Hammond | Leeds | (Submitted to) Computers & Chemical Engineering |
Jun-18
|
| Analysis of Screw Feeding of Faceted Particles by Discrete Element Method | M. Ghadiri | A. López; V. Vivacqua; R.B. Hammond | Leeds | (Submitted to) Computers & Chemical Engineering |
Jun-18
|
| A Comparative Study of the Experimental and Theoretical Dissolution Kinetics of Ibuprofen | J.H. Pickering | T. Kathyola; T.H. Nguyen; M. Soufian; R.B. Hammond; K.J. Roberts; K. Pencheva; M. Ticehurst | Leeds; Pfizer; Edinburgh | (Submitted to) Journal of Pharmaceutical Sciences | Jun-18 |
| Investigating the Effect of Operating and Seeds Conditions on Crystal Shape and Size Evolution of Para-aminobenzoic Acid Crystallisation: A Morphological Population Balance Modelling Study | C.Y. Ma | K.J. Roberts | Leeds | (Submitted to) Computers & Chemical Engineering | Jul-18 |
Presentations
| Title | Communicating Author | Co-authors | Affiliation | Presented at | Date |
| Computational insight and Pharmaceutical Material Sciences | R. Docherty | Pfizer | Computing Insight 2017, Daresbury, UK | Dec-16 | |
| Streamlining pharmaceutical supply chain processes: The emerging application of solid-state structural informatics | Mathew J. Bryant | Andrew G.P. Maloney; Neil Feeder | CCDC | 253rd ACS Spring Meeting, San Francisco, USA | Apr-17 |
| Numerical investigation of particle-fluid flows: formulation, analysis and application | Y. Ghaffari Motlagh | A. Hassanpour; A.E. Bayly | Leeds | 25th UKACM Conference on Computational Mechanics, Birmingham, UK | Apr-17 |
| Applying structural informatics approaches to pharmaceutical supply chain processes | Andrew G.P. Maloney | Mathew J. Bryant; Neil Feeder | CCDC | 2017 American Crystallographic Association Meeting, New Orleans, USA | May-17 |
| Modelling pharmaceutical crystallisation processes using a coupled CFD-population balance approach | D.M. Camacho | C.Y. Ma; T. Mahmud; K.J. Roberts | Leeds | British Association of Crystal Growth Annual Meeting (BACG 2017), Manchester, UK | Jun-17 |
| Crystal Growth and Morphology of RS-Ibuprofen in Terms of its Intermolecular Synthons | I. Rosbottom | T.T.H Nguyen; I. Marziano; R.B. Hammond; K.J. Roberts | Leeds; Pfizer | British Association of Crystal Growth Annual Meeting (BACG 2017), Manchester, UK | Jun-17 |
| Modelling drying and crystallisation in a single droplet | M. Ali | T. Mahmud; P.J. Heggs; A.E. Bayly | Leeds | Eurodrying2017, Liege, Belgium | Jun-17 |
| Can predicted solid form landscapes provide insight into structure-property correlations? | Andrew G.P. Maloney | Mathew J. Bryant; Neil Feeder | CCDC | 24th Congress and General Assembly of the International Union of Crystallography, Hyderabad, India | Aug-17 |
| Morphological population balance modelling for simulating crystal size and shape evolution in pharmaceutical crystallisation processes | C.Y. Ma | K.J. Roberts | Leeds | 20th International Symposium on Industrial Crystallization (ISIC20), Dublin, Ireland | Sep-17 |
| In silico modelling in an industrial crystallisation process | George Taylor | Niall Mitchell | GSK; PSE | 20th International Symposium on Industrial Crystallization (ISIC20), Dublin, Ireland | Sep-17 |
| Application of mechanistic models for the online control of crystallization processes | Y. Salman | C.Y. Ma; J. Mack; T. Mahmud; Niall Mitchell; K.J. Roberts | Leeds; PSE; Perceptive | 21st International Symposium on Industrial Crystallization (ISIC20), Dublin, Ireland | Sep-17 |
| Simulation of Continuous Powder Blending with Application in Pharmaceutical Industries | Y. Ghaffari Motlagh | A. Hassanpour; A.E. Bayly | Leeds | 5th International Conference on Particle-Based Methods (Particles 2017), Hannover, Germany | Sep-17 |
| Numerical Analysis of Cap-to-Band Coating Thickness Ratio for Tablet Spray Coating | Chunlei Pei | James A. Elliott | Cambridge | UK-China International Particle Technology Forum VI, Yangzhou, China | Sep-17 |
| Particle Flow Properties, Particle/Particle and Particle/Surface Binding | A. López | M. Ghadiri, R.B. Hammond, K.J. Roberts | Leeds | Virtual Formulation Laboratory consortium meeting, UK | Feb-18 |
| Molecular Dynamics Simulations of the Solution Chemistry of Benzoic and p-Aminobenzoic Acid | I. Rosbottom | Leeds | ChemEngDay 2018, Leeds, UK | Mar-18 | |
| Evaluation of mechanical properties of organic crystals for the prediction of breakage during isolation processes | I.S. Fragkopoulos | F.S. Hallac; S.D. Connell; F.L. Muller | Leeds; EPSRC CDT CP3 | 8th World Congress on Particle Technology / 2018 AIChE Spring Meeting, Orlando, FL, USA | Apr-18 |
| Constant Pressure Filtration of Pharmaceuticals: An Integrated Experimental and Modelling Study | I.S. Fragkopoulos | A. Shier; Claire S. MacLeod; F.L. Muller | Leeds; AZ | 8th World Congress on Particle Technology / 2018 AIChE Spring Meeting, Orlando, FL, USA | Apr-18 |
| CFD Modelling of Drying and Crystalline Transformation in a Co-Current Spray Dryer | M. Ali | A.E. Bayly; P.J. Heggs; T. Mahmud | Leeds | 8th World Congress on Particle Technology / 2018 AIChE Spring Meeting, Orlando, FL, USA | Apr-18 |
| Powder Flow Studies for Advanced Digital Design of Pharmaceutical Therapeutics | M. Ghadiri | A. López; V. Vivacqua; James A. Elliott; Chunlei Pei | Leeds; Cambridge | Powder Flow 2018: Cohesive Powder Flow, London, UK | Apr-18 |
| Simulation of batch cooling crystallisation of L-glutamic acid using a population balance model coupled with CFD | D.M. Camacho | C.Y. Ma; K.J. Roberts | Leeds | British Association of Crystal Growth Annual Meeting (BACG 2018), Limerick, Republic of Ireland | Jun-18 |
| Effect of crystalliser scale size and operating conditions on the nucleation kinetics of para-amino benzoic acid | T. Mahmud | C.Y. Ma; T. Mahmud; K.J. Roberts | Leeds | British Association of Crystal Growth Annual Meeting (BACG 2018), Limerick, Republic of Ireland | Jun-18 |
| Experimental measurement and morphological population balance validation of crystal shape and size in α-para-aminobenzoic acid crystallisation | C.Y. Ma | K.J. Roberts | Leeds | 13th International Workshop on the Crystal Growth of Organic Materials (CGOM13), Seoul, South Korea | Aug-18 |
| Modelling of Batch Cooling Crystallization Processes: Effect of Nucleation and Crystal Growth Kinetics | D.M. Camacho | C.Y. Ma; T. Mahmud; K.J. Roberts | Leeds | 13th International Workshop on the Crystal Growth of Organic Materials (CGOM13), Seoul, South Korea | Aug-18 |
| A Multi-zonal Population Balance Modelling Approach for Crystallisation Processes | D.M. Camacho | C.Y. Ma; T. Mahmud; Niall Mitchell; K.J. Roberts | Leeds; PSE | 13th International Workshop on the Crystal Growth of Organic Materials (CGOM13), Seoul, South Korea | Aug-18 |
| The structural pathway to the crystallisation of para amino benzoic acid: from solvated molecule through solute clustering and nucleation to the growth of facetted crystals | K.J. Roberts | Leeds | 13th International Workshop on the Crystal Growth of Organic Materials (CGOM13), Seoul, South Korea | Aug-18 | |
| DEM analysis of the effect of twin screw mixer design on mixing efficiency of pharmaceutical powder mixtures | M.A. Behjani | Y. Ghaffari Motlagh; A. Hassanpour; A.E. Bayly | Leeds | PARTEC International Congress on Particle Technology, Nuremberg, Germany | Apr-19 |
Posters
| Title | Communicating Author | Co-authors | Affiliation | Presented at | Date |
| Grid Based Searching the Crystal Surfaces of α-Para Amino Benzoic and Ibuprofen to Understand Solvation Effects on Crystal Morphology | I. Rosbottom | R.B. Hammond; K.J. Roberts | Leeds | 12th International Workshop on the Crystal Growth of Organic Materials (CGOM12) / British Association of Crystal Growth Annual Meeting (BACG 2016), Leeds, UK | Mar-16 |
| An ontology for pharmaceutical product design and development based on Basic Formal Ontology (BFO) | Christelle Gendrin | Chris Morris | STFC Hartree Centre | 7th APS International PharmSci 2016, Glasgow, UK | Sep-16 |
| Morphological Population Balance for Pharmaceutical Manufacturing Processes | C.Y. Ma | K.J. Roberts | Leeds | 23rd International Conference on the Chemistry of the Solid State (ICCOSS 23), Stellenbosch, South Africa | Apr-17 |
| Crystal morphology and interfacial stability of RS-Ibuprofen in relation to its molecular and synthonic structure | I. Rosbottom | T.T.H Nguyen; R.B. Hammond; I. Marziano; K.J. Roberts | Leeds; Pfizer | 23rd International Conference on the Chemistry of the Solid State (ICCOSS 23), Stellenbosch, South Africa | Apr-17 |
| Influence of Solvent Composition on the Crystal Morphology and Structure of p-Aminobenzoic Acid Crystallised from Mixed Ethanol and Nitromethane Solutions | I. Rosbottom | C.Y. Ma; T.D. Turner; R.A. O’Connel; J. Loughrey; G. Sadiq; R.J. Davey; K.J. Roberts | Leeds; Manchester | 23rd International Conference on the Chemistry of the Solid State (ICCOSS 23), Stellenbosch, South Africa | Apr-17 |
| Multi-zonal modelling approach for spray drying towers | M. Ali | T. Mahmud; P.J. Heggs; A.E. Bayly | Leeds | Advanced Process Modelling Forum, London, UK | Apr-17 |
| Curation and modelling of solubility data to support digital design of unit operations | R.L. Marchese Robinson | J. Janowiak; D. Camacho Corzo; T. Turner; P. Martin Soladana; K.J. Roberts; E.B. Martin | Leeds | UK QSAR and Cheminformatics Group Spring meeting, Bracknell, UK | Apr-17 |
| Mutual Information Taxonomy of RDKit Descriptors | Rebecca J. Mackenzie | Chris Morris | STFC Hartree Centre | Advances in Data Science 2017 | May-17 |
| Numerical Modelling of Spray Coating of Pharmaceutical Tablets | Chunlei Pei | James A. Elliott | Cambridge | 2017 Armourers and Brasiers's Cambridge Forum, Cambridge, UK | Jun-17 |
| Morphological population balance modelling for simulating crystal size and shape evolution in pharmaceutical crystallisation processes | C.Y. Ma | K.J. Roberts | Leeds | British Association of Crystal Growth Annual Meeting (BACG 2017), Manchester, UK | Jun-17 |
| Molecular Dynamics Simulations to Aid in Crystallisation Solvent Selection | I. Rosbottom | Chin Yong; Dawn Geatches; J.H. Pickering; Alin M. Elena; R.B. Hammond; Ilian Todorov; K.J. Roberts | Leeds; Hartree | British Association of Crystal Growth Annual Meeting (BACG 2017), Manchester, UK | Jun-17 |
| The Molecular Conformation, Lattice Stability and Polymorphism of Ritonavir Crystallised from Solution | I. Rosbottom | K.J. Roberts | Leeds | British Association of Crystal Growth Annual Meeting (BACG 2017), Manchester, UK | Jun-17 |
| SystSearch: Molecular Modelling of Crystal Surfaces | J.H. Pickering | I.Rosbottom; B.Etbon; R.B. Hammond; K.J. Roberts | Leeds | British Association of Crystal Growth Annual Meeting (BACG 2017), Manchester, UK | Jun-17 |
| VisualHabit: Molecular Modelling of Crystals | J.H. Pickering | I.Rosbottom; R.B. Hammond; K.J. Roberts | Leeds | British Association of Crystal Growth Annual Meeting (BACG 2017), Manchester, UK | Jun-17 |
| Inter-molecular Synthon Analysis Associated with the Morphology, Surface Chemistry and Predicted Mechanical Properties of L-Glutamic Acid | T.D. Turner | K.J. Roberts | Leeds | British Association of Crystal Growth Annual Meeting (BACG 2017), Manchester, UK | Jun-17 |
| Development of a CFD methodology for modelling hydrodynamics in an agitated vessel for pharmaceutical crystallisation processes | D.M. Camacho | C.Y. Ma; T. Mahmud; K.J. Roberts | Leeds | 20th International Symposium on Industrial Crystallization (ISIC20), Dublin, Ireland | Sep-17 |
| Curation of solubility data to support the digital design of batch crystallisers | P.M. Martin Soladana | D. Camacho Corzo, R.L. Marchese Robinson, C.Y. Ma, E.B. Martin, K.J. Roberts | Leeds | 20th International Symposium on Industrial Crystallization (ISIC20), Dublin, Ireland | Sep-17 |
| A Holistic Modelling Approach for Production of Crystalline Powder of Pharmaceutical Materials in Spray Drying Towers | M. Ali | A.E. Bayly; C.Y. Ma; K.J. Roberts; P.J. Heggs; T. Mahmud | Leeds | 20th International Symposium on Industrial Crystallization (ISIC20), Dublin, Ireland | Sep-17 |
| Application of mechanistic models for the online control of crystallization processes | Y. Salman | C.Y. Ma; J. Mack; T. Mahmud; Niall Mitchell; K.J. Roberts | Leeds; PSE; Perceptive | 20th International Symposium on Industrial Crystallization (ISIC20), Dublin, Ireland | Sep-17 |
| Towards a Rheological Description of Cohesive Powder Flow | A. López | V. Vivacqua, M. Ghadiri, R.B. Hammond, K.J. Roberts | Leeds | 5th International Conference on Particle-Based Methods (Particles 2017), Hannover, Germany | Sep-17 |
| Modelling of Milling Behaviour of Pharmaceutical Materials | T.Bonakdar | M. Ghadiri; A. Hassanpour; K.J. Roberts | Leeds | 5th International Conference on Particle-Based Methods (Particles 2017), Hannover, Germany | Sep-17 |
| Mutual Information Taxonomy of RDKit Descriptors | Rebecca J. Mackenzie | Chris Morris | STFC Hartree Centre | Britest Members’ Days 2017, Warrington, UK | Nov-17 |
| Machine Learning for Cheminformatics | Rebecca J. Mackenzie | Chris Morris | STFC Hartree Centre | Mar-18 | |
| Modelling pharmaceutical crystallisation processes using a coupled CFD-Population balance approach | D.M. Camacho | C.Y. Ma; T. Mahmud; K.J. Roberts | Leeds | ChemEngDay 2018, Leeds, UK | Mar-18 |
| CFD modelling and analysis of particle drying in a lab-scale spray dryer | M. Ali | T. Mahmud; P.J. Heggs; A.E. Bayly | Leeds | ChemEngDay 2018, Leeds, UK | Mar-18 |
| Constant Pressure Filtration of Pharmaceuticals: An Integrated Experimental and Ad Initio Modelling Study | I.S. Fragkopoulos | A. Shier; Claire S. MacLeod; F.L. Muller | Leeds; AZ | ChemEngDay 2018, Leeds, UK | Mar-18 |
| Percolation of liquid through packed beds of crystals for the investigation of breakage during pressure filtration | I.S. Fragkopoulos | B. Ahmed; A. Shier; F.L. Muller | Leeds; EPSRC CDT CP3 | ChemEngDay 2018, Leeds, UK | Mar-18 |
| Modelling the Packed Bed Structure in Systems with High Aspect Ratio Crystals | I.S. Fragkopoulos | V. Barron; F.L. Muller | Leeds; EPSRC CDT CP3 | ChemEngDay 2018, Leeds, UK | Mar-18 |
| Evaluation of mechanical properties of organic crystals for the prediction of breakage during isolation processes | I.S. Fragkopoulos | F.S. Hallac; S.D. Connell; F.L. Muller | Leeds; EPSRC CDT CP3 | ChemEngDay 2018, Leeds, UK | Mar-18 |
| Curation and modelling of solubility data to support digital design of unit operations | R.L. Marchese Robinson | K.J. Roberts; E.B. Martin | Leeds | ChemEngDay 2018, Leeds, UK | Mar-18 |
| Modelling Cohesive Powder Flow: Dynamic Regime | A. López | V. Vivacqua; M. Ghadiri; K.J. Roberts; R.B. Hammond | Leeds | Powder Flow 2018: Cohesive Powder Flow, London, UK | Apr-18 |
| Investigating the importance of solid state descriptors for statistical models of temperature dependent aqueous solubility | R.L. Marchese Robinson | Chris Morris; Rebecca Mackenzie; K.J. Roberts; E.B. Martin | Leeds; STFC Hartree Centre | UK QSAR and Cheminformatics Group Spring meeting, Manchester, UK | Apr-18 |
| Combining morphological population balances with face-specific growth kinetics data to simulate ibuprofen crystallisation processes | C.Y. Ma | K.J. Roberts | Leeds | British Association of Crystal Growth Annual Meeting (BACG 2018), Limerick, Republic of Ireland | Jun-18 |
| Crystal shape and size measurements of alpha-para-aminobenzoic acid crystallised from ethanolic solution | C.Y. Ma | C. Williams-Jones; T. Turner; K.J. Roberts | Leeds | British Association of Crystal Growth Annual Meeting (BACG 2018), Limerick, Republic of Ireland | Jun-18 |
| Modelling the effect of seeds and operating conditions on crystal shape and size evolution of para-aminobenzoic acid using morphological population balance | C.Y. Ma | K.J. Roberts | Leeds | British Association of Crystal Growth Annual Meeting (BACG 2018), Limerick, Republic of Ireland | Jun-18 |
Other Publications
| Title | Communicating Author | Co-authors | Affiliation | Reference | Date |
|
Engineering Crystallography: From Molecule to Crystal to Functional Form |
K.J. Roberts; R. Docherty; R. Tamura (Eds) | Leeds; Pfizer |
NATO Science for Peace and Security Series A: Chemistry and Biology
ISBN 978-94-024-1117-1 |
Jul-17 | |
| One Small CASTEP for Archer, One Giant Leap for First-Principle Prediction of Crystal Form | Dawn Geatches | STFC Hartree Centre | Press Release | Oct-17 | |
| ADDoPT – advanced digital design transforming pharmaceutical development and manufacture | Chris Morris | Hervé Barjat; Dawn Geatches; Rebecca Mackenzie | STFC Hartree Centre | STFC SCD Annual Report 2017 | Oct-17 |
| Spray Drying - Technology Knowledge and Understanding Domain Summary | R. Peeling | Britest | Website based information resource (registration required) | Jan-18 | |
| Particle Size Reduction / Breakage - Technology Knowledge and Understanding Domain Summary | R. Peeling | Britest | Website based information resource (registration required) | Jun-18 |