My work involves using molecular
modelling techniques to investigate the crystal growth mechanisms
underlying the post-nucle ation stage of zeolite synthesis. Initially I
shall focus on rationalising how organic templates influence the
crystal growth mechanism, and consequently morp hology, of zeolite
crystals. I aim to develop a simulation technique, using the ZEBEDDE
code, to probe the interactions of template molecules with zeolite
surfaces. This shall allow me to investigate how the preferential
adsorption of templates onto particular surfaces may be affecting the
relative growth rates of the surfaces.
In future work I plan to model the atomic scale crystal growth
processes occurring at zeolite crystal surfaces through exploitation
of both static and molecular dynamical simulations of surface
condensation reactions. This will involve investigating the competition
between addition of small oligomers onto different zeolite surfaces and
at distinct sites on these surfaces (terrace, ledge, kink).
