Dr David Cooked.j.cooke@hud.ac.uk | 01484 472703
In addition to teaching physical chemistry, I am actively involved in researching many aspects of solid state chemistry, particularly mineral surfaces, using computer modelling techniques as part of the Catalysis Research Centre in the Department of Chemical and Biological Sciences.
We use computational models to simulate the structure and stability of materials at the atomic level. These calculations are based on the Born Model of Solids and Molecular Mechanics force fields.
In such a model the forces are dominated by the long range electrostatic interactions, but the model also includes short range, van der Waals attractions, electron . electron repulsions and polarisability. Modelling provides a complementary approach to experiment by making predictions for future experiments and by interpreting existing data.
Crystals are rarely pure. Understanding how defects behave gives us an insight into the important physics and chemistry. Calculating the stability of bulk defects tells us the likely macro structure of the material and enables us to determine properties such as ion diffusion. Modelling can predict the optimum concentration of impurities on a surface.
Understanding how two phases interact makes it possible to predict new mechanisms for mineral growth. Organic molecules can cause crystals to grow in elaborate shapes. Modelling enables us to begin to understand the processes involved.
Being able to grow crystals in new, safer and greener ways is the focus of an important area of research. For example, the presence of a template causes the resulting crystal to be a particular shape. Modelling how nano particles aggregation gives us an insight into crystal nucleation.
Materials modelling is at its most powerful when the problem being considered is of direct interest to experiment. Consequently much of my research involves direct collaboration with related experimentalists both in the UK, internationally and, most importantly, within the Catalysis Research Centre in collaboration with Prof Brown and Dr Lamont.
Kureshi, I., Holmes, V. and Cooke, D. (2013) ‘Profiling CFD and MD Algorithms in Different HPC Environments’ Journal of Cloud Computing . ISSN 2192-113X
Kureshi, I., Holmes, V. and Cooke, D. (2013) ‘HPC Applications and System Performance Profiling: Open-framework Benchmarking Suit’ International Journal of Grid and Distributed Computing . ISSN 2005-4262
Martin, P., Cooke, D. and Cywinski, R. (2012) ‘A molecular dynamics study of the thermal properties of thorium oxide’ Journal of Applied Physics , 112 (7), p. 073507. ISSN 0021-8979
Kureshi, I., Holmes, V. and Cooke, D. (2012) ‘Robust Mouldable Scheduling Using Application Benchmarking For Elastic Enviornments’. In: Local Proceedings of BCI 2012 5th Balkan Conference in Informatics. Novi Sad, Serbia: University of Novi Sad, Serbia. pp. 51-57.
Robinson, L., Cooke, D. and Elliott, P. (2011) ‘Theoretical investigation of the scope of sequential ligand tuning using a bifunctional scorpionate tris(1,2,4-triazolyl)borate-based architecture’ Journal of Organometallic Chemistry , 696 (13), pp. 2580-2583. ISSN 0022-328X
Sand, K., Yang, M., Makovicky, E., Cooke, D., Hassenkam, T., Bechgaard, K. and Stipp, S. (2010) ‘Binding of Ethanol on Calcite: The Role of the OH Bond and Its Relevance to Biomineralization’ Langmuir , 26 (19), pp. 15239-15247. ISSN 0743-7463
Cooke, D., Gray, R., Sand, K., Stipp, S. and Elliott, J. (2010) ‘Interaction of Ethanol and Water with the {104} Surface of Calcite’ Langmuir , 26 (18), pp. 14520-14529. ISSN 0743-7463
Cooke, D., Eder, D. and Elliott, J. (2010) ‘Role of Benzyl Alcohol in Controlling the Growth of TiO2 on Carbon Nanotubes’ The Journal of Physical Chemistry C , 114 (6), pp. 2462-2470. ISSN 1932-7447
Sand, K., Cooke, D., Hassenkam, T., Yang, M., Makovicky, E., Bechgaard, K. and Stipp, S. (2009) ‘The influence of ethanol adsorption on the {10¯14} calcite surface’ Geochimica et Cosmochimica Acta , 73 (13, Supplement 1), p. A1152. ISSN 0046-564X
Cooke, D. and Elliott, J. (2009) ‘Atomistic simulation of the crystallisation and growth of calcium carbonate nano-particles’ Geochimica et Cosmochimica Acta , 73 (13, Supplement 1), p. A241. ISSN 0046-564X
Gray, R. and Cooke, D. (2009) ‘Computer modelling of the interface between alcohols and the (10.4) calcite surface’ Geochimica et Cosmochimica Acta , 73 (13, Supplement 1), p. A463. ISSN 0046-564X
Sand, K., Stipp, S., Hassenkam, T., Yang, M., Cooke, D. and Makovicky, E. (2008) ‘Ethanol adsorption on the {10¯14} calcite surface: preliminary observations with atomic force microscopy’ Mineralogical Magazine , 72 (1), pp. 353-357. ISSN 0026461X
Cooke, D. and Elliott, J. (2007) ‘Atomistic simulations of calcite nanoparticles and their interaction with water’ The Journal of Chemical Physics , 127 (10), pp. 104706-104711. ISSN 00219606
Freeman, C. and Cooke, D. (2007) ‘New Forcefields for Modeling Biomineralization Processes’ Journal of Physical Chemistry C , 111 (32), pp. 11943-11951. ISSN 19327447
Spagnoli, D. and Cooke, D. (2006) ‘Molecular dynamics simulations of the interaction between the surfaces of polar solids and aqueous solutions’ Journal of Materials Chemistry , 16 (20), pp. 1997-2002. ISSN 09599428
Cooke, D (2006) ‘Surface structure of (100) and (110) surfaces of ZnO with Density functional theory and atomistic simulation ’ The Journal of Physical Chemistry B , 110 (15), pp. 7985-7991. ISSN 15206106
Hydroxy-apatite (HA) has long been used as replacement bone because of its similarity in composition to bone. However its mechanical properties are inadequate and consequently there is a need to develop new materials which maintain the bioactivity of HA whilst increasing its mechanical strength. In this project we will use computer modelling to investigate the suitability of potential composite materials.
Many inorganic materials conduct an electric current in the solid sate because one or more of the ions is capable of diffusing rapidly through the system. We will use MD simulations to study how the choice of dopant cation affects the rate of conduction as a first step to designing new solid oxide fuel cell materials.
Understanding how impurtities interact with the surfaces of materials can enable us to investigate problems including, how heavy metal pollutants interact with the major components of soil, how organic molecules can control the growth of minerals to designing new catalytic materials.
In this project we will use a combination of atomistic and ab-initio technques to make an important contribution to this area of science.
There are many examples in nature minerals with the same composition, grow in completely different ways depending on their chemical surroundings. In this project we will investigate how the presence of various impurities affects stability and use this information to propose potential new growth mechanisms.
