Figure 3. Design process of virtual polymers. Colors of
Ri represent different substructures. a. Splitting
polyesters into diacids and diols, where Di and
Ai represent the diol and the diacid, respectively. b.
De-duplicating the molecules with same structure that are generated
during splitting. c. Exhaustive combination of diol and diacid into
hypothetical polyesters. d. Prediction of T g for
virtual polyesters by using the as-developed QSPR model. e. Examples of
hypothetical polyesters.