Many properties of conjugated polymers (CPs), both electronic and mechanical, are highly affected by the polymer’s molecular weight. Despite this, determining the true molecular weight of many conjugated polymers remains a difficult task. While gel-permeation chromatography (GPC) remains the most popular method for determination of the molecular weight of CPs, the rigid backbones and stacking interactions of CPs make their solution structure significantly different from available standards (typically polystyrene). Molecular dynamics simulations have proven effective for predicting a wide variety of conformations of donor-acceptor (DA) conjugated polymers in solution. The effects of the deviation between the solution conformation of a CP and the polymer standard are discussed, particularly the effects of different solution-phase classes of CPs: toroidal, folded, rod, and globular. Finally, the predictive power of using molecular dynamics simulations to adjust raw GPC data is discussed.

Correlating solvated structure and GPC data for conjugated polymers

255th National Meeting (2018)

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