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The central theme is the use of
computational methods to understand the structure and synthesis of
complex materials and to subsequently synthesise new materials with
specific properties. Our work covers a range of solids with application
as catalysts, sensors and ceramics; the present focus is on microporous
materials.
Microporous solids, such as zeolites, possess regular channels and
cages of molecular dimensions and as a consequence are widely used as
catalysts, molecular sieves and ion exchangers. However, their
synthesis from a gel medium is difficult to characterise
experimentally. We are therefore studying model gels using
computational methods to gain insights into the role of the various
components in the crystallisation process. A particularly important
component are organic amines which act as structure-directing agents;
that is they determine which material is formed by acting as a
"template". We are trying to understand how this "templating effect"
works in order to devise new synthesis routes. Furthermore, we are
developing new techniques which allow automatic generation of suitable
templates, opening the way for designer materials. Closely coupled to
these modelling studies will be a programme of synthesis and
characterisation.
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