Cooke, David - Huddersfield University - Department of Chemistry and Chemical Engineering

个人简介

I took up my current position in 2007. Prior to this I completed a PhD in Computational Solid State Chemistry with Prof SC Parker before undertaking postdoctoral research in Bath and in the Materials Science department in Cambridge, where I was part of a consortium modelling the interface of biological molecules with mineral surfaces. 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.

研究领域

Computational Solid State Chemistry 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. Bulk and Surface Defects 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. Interfaces 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. Crystal Growth 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.

近期论文

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Scattergood, P., Khushnood, U., Tariq, A., Cooke, D., Rice, C. and Elliott, P. (2016) ‘Photochemistry of [Ru(pytz)(btz)2]2+and Characterization of a ?1-btz Ligand-Loss Intermediate’ Inorganic Chemistry , 55 (15), pp. 7787-7796. ISSN 0020-1669 Venters, C., Griffiths, M., Holmes, V., Ward, R. and Cooke, D. (2016) ‘The Nebuchadnezzar effect: Dreaming of sustainable software through sustainable software architectures’ Journal of Open Research Software . ISSN 2049-9647 Rawlings, A., Bramble, J., Tang, A., Somner, L., Monnington, A., Cooke, D., McPherson, M., Tomlinson, D. and Staniland, S. (2015) ‘Phage display selected magnetite interacting Adhirons for shape controlled nanoparticle synthesis’ Chemical Science , 6, pp. 5586-5594. ISSN 2041-6520 Gebhardt, P., Pattison, S., Ren, Z., Cooke, D., Elliott, J. and Eder, D. (2014) ‘Crystal engineering of zeolites with graphene’ Nanoscale (13). ISSN 2040-3364 Cooke, D., Cross, J., Fennessy, R., Harding, L., Rice, C. and Slater, C. (2013) ‘Steric control of the formation of dinuclear double helicate and dinuclear meso-helicate assemblies’ Chemical Communications , 49 (71), pp. 7785-7787. ISSN 1359-7345 Monnington, A. and Cooke, D. (2013) ‘Understanding Magnetite Biomineralisation: The Effect of Short Amino Acid Sequences on the {100} and the {111} Surface’ MRS Proceedings , 1498, pp. 239-245. ISSN 1946-4274 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 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, Su), p. A463. ISSN 0046-564X 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, Su), 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, Su), p. A241. 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 Freeman, C. and Cooke, D. (2007) ‘New Forcefields for Modeling Biomineralization Processes’ Journal of Physical Chemistry C , 111 (32), pp. 11943-11951. ISSN 19327447 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 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