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Group Interaction Modelling as a tool for predicting polymer properties

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Version 2 2022-02-01, 10:53
Version 1 2022-01-12, 14:42
posted on 2022-02-01, 10:53 authored by Malvina Constantinou
Group Interaction Modelling as a tool for predicting polymer properties Polymers are a diverse family of materials with a wide range of applications in industries such as defence, automotive, medical and others. Group Interaction Modelling (GIM) is a useful modelling tool for predicting polymer properties, whose development was originally driven by industry. GIM is a compromise between physically fundamental principles and industrially useful empirical tools. It uses information from the chemical identity of the characteristic repeating group of atoms and morphological structure of a polymer to predict bulk material properties, such as heat capacity, thermal expansion, and engineering moduli. The model establishes the root of physical properties in the energy balance between intermolecular interactions and external energy fields. Developing this model further, eliminating its shortcomings and improving the description of fundamental mechanisms, would enable a more complete picture of material behaviour, even for newly developed polymers. This can in turn aid material design, optimisation of manufacturing processes and material selection for specific applications. The poster will outline the main concepts of Group Interaction Modelling and how it arrives to a set of structure-property relations for polymers. Some examples will be given based on data obtained experimentally at the Cavendish Laboratory. This will illustrate the predictive power of the model, and how it can be utilised to obtain structural information about a polymer, from a limited set of experimental measurements. Finally, future plans to make the model appropriate for new materials, such as bio-derived polymers, will be presented.





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