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Determination of parameters for advanced, stochastic polymer dynamic models

This result is a generic approach for stochastic differential equations (SDEs); here it is applied to the SDE model of polymer melt dynamics developed by Öttinger and coworkers, which predicts polymer viscosity based on a set of input parameters including plateau modulus and reptation time. The approach is an optimisation scheme in which, by comparing experimental viscosities with viscosities predicted by the model (over wide ranges of values of the input parameters), optimal parameters for the polymers can be deduced; there is currently no practical alternative method available to obtain this information.

By deducing parameters for many experimental structures, and obtaining parameters from mesoscale simulation, these parameters may be linked to structural characteristics of the polymers, thus enabling the prediction of parameters for possible new structures under consideration, and thence their viscosities, without the need for costly and time-consuming synthesis.

This can have significant implications in the area of polymer design; it would result not only in significant time savings in the prediction of visco-elastic properties for possible new structures, but also in an increase in the reliability of such predictions.

Hence the approach has great potential in the design of polymers with particular customer-specified rheological properties.

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Imperial College London
Prince Consort Road
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