Hoechst Celanese Collaboration
Digital Definition of Polymers
Professor Alan H Windle
Dr Gerhard Goldbeck-Wood
(Assistant Director of Research)
Paul Hadgett
(Hoechst-Celanese Studentship)
This major five-year programme seeks to develop meso modelling of polymers
in areas of specific interest to the
Company. These include the modelling
of structure and flow in liquid crystalline polymers, a long standing
commercial interest both within the company who developed the Vectra range
of products, and within the polymer group at Cambridge.
The research is initially focused on the developed of lattice models of
liquid crystalline materials which asre capable of handling the
significance difference between the splay, twist and bend elastic constants
which is a key feature of the polymeric state. The model will then be
applied to the observations of the effect of shear flow on the development
of microstructure covering, in particular, the role played by topological
defects within the director field.
Another facet of the work is centred on the development of Molecular
Dynamics routine to predict the diffusion of gases through a wide range of
polymers. This programme will pay particular attention to the influence of
chain structure and polymer microstructure on the diffusion process. One
challenge is the understanding of the exact role played by free volume in
the diffusive process, as it is difficult to simulate polymers of normal
density on account of the very high effective quench rates which are
endemic to molecular dynamics simulations.
The programme is a dynamic one, and will respond to new developments and
new needs of Hoechst-Celanese as they emerge.
![[icon]](images/Poly_tiny.gif)
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Alan Windles's Group Home Page