Project title: Multiscale simulation of colloidal suspensions in capillary flows.
Supervisors: Dr Edo Boek and Prof Peter Lee
It has been argued that minerals grow on substrate layers not unit by unit, but by the crystallization of amorphous nano-particles that arrive at the surface . The nanoparticles migrate to the substrate and crystallise under the driving force of the charged substrate. This mechanism is entirely different from classical nucleation theory. Since the nanoparticle is not formed at the surface, the question of a critical nucleus does not arise. However, the claim that the particles crystallize at the substrate implies that the templating effect can propagate through the nanoparticle. There have been claims that it is not possible to perform a full simulation of such a system including the effects of the solvent at present . This may be true for a fully atomistic description of the system. However, using mesoscopic simulation techniques, it has recently become possible to study such systems, and even to include the effect of flow on the crystallisation. We propose to use the Stochastic Rotation Dynamics (SRD) technique to study the aggregation and deposition of calcite nano-particles in capillary flow. Here we will study the balance between the attractive forces driving deposition and shear forces, associated with the flow, which will tend to erode the deposits. We will base this work on our recent SRD work on deposition in capillary flow . Also we will adapt the interparticle interaction forces, based on recent literature studies, to represent calcite nano-particles.
 S. Mann, Biomineralization, Principles and Concepts in Bioinorganic Materials Chemistry, Oxford University Press, Oxford (2001).
 D. M. Duffy, J. H. Harding, Surface Science 595 (2005) pp 151-156
 E.S. Boek, T. F. Headen and J. T. Padding, Faraday Discuss, 2010, 144, pp 271-284
- Talk at NPL (December 2010)
- Poster at the Chemical Engineering Annual Postgraduate Symposium (February 2011)
- Poster at the Qatar Petroleum / Shell Grand Challenge Meeting (March 2011)
- Talk at the Qatar Petroleum Monthly Meeting on “Stochastic Rotational Dynamics (SRD) simulation of calcite deposition in capillary flow” (April 2011)
- Poster at Petrophase Conference, Imperial College London (July 2011)