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Organic Thermoelectric materials (OTE) show potential as a material for the production of green energy, through conversion of heat to electricity. Among OTE materials, polythiophenes are excellent candidates, although their structure-property relationships are to date poorly understood.
Figuring out the structure-property relationships are particularly challenging for organic semiconducting polymers because of their often complex semicrystalline structures and the big level of uncertainty regarding the detailed structure and composition of the polymers. In this study we present a modelling study of the morphological properties of polythiophenes. We present a computational protocol, using molecular dynamics (MD) with GAFF2 forcefields, able to generate the complex semicrystalline structures of these polymers and explain how different simulation parameters/conditions impact the results.
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