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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 Crystallographic Information and Descriptor Selection on Statistical Models of Temperature Dependent Aqueous Solubility E.B. Martin R.L. Marchese Robinson; Chris Morris; Rebecca Mackenzie; K.J. Roberts Leeds; STFC (Submitted to) Journal of Cheminformatics Jan-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