Figure 5 . (a) Chemical space visualization of the dataset A
(blue points) and the dataset B (pink points). (b)T g distribution of datasets A and B in red and
blue, respectively. There are 269 and 47708 polyesters withT g higher than 100 ℃ in datasets A and B,
respectively. Samples of polyesters in dataset B with differentT g range show in (c) T g> 100 ℃, (d) 0 ℃ < T g< 100 ℃ and (e) T g < 0 ℃.
Polyesters with high T g have good heat resistance
and thermal stability, thereby offering great potential in high
temperature and harsh environments. Typically, we describe polyester
materials as high-T g polyester if theT g > 100 ℃. As shown inFigure 5b , in dataset A, there are only 269 polyesters withT g higher than 100 ℃, which may also include some
polyesters that are not easy to synthesize experimentally. By
comparison, there are 47708 virtual
polyesters with T g higher than 100 ℃ in dataset
B, which means that more than 170 times of potential candidates for
high-T g polyester materials are explored. These
screened high-T g polyesters provide a sound
support for further synthesis of high-temperature resistant polyester
materials. It can be found that the
screened high-T g candidates all have ring groups,
as shown in Figure 5c , such as benzene and alicyclic rings, and
the presence of these ring groups increases the rigidity of the
polyester chains, which leads to high T g values.
Additionally, by screening the candidate polyesters with 0 ℃<T g < 100 ℃ (Figure 5d ),
compared with the candiates withT g>100℃,these have more aliphatic
carbon chain and fewer rigid structures. And forT g < 0 ℃ (Figure 5e ), almost
all the candidates have longer aliphatic carbon chain structures. LowerT g is ascribed to the longer chains polyester
molecules more flexible and facilitating an easier inter-chain segment
movement. As shown in Figure 5e , the T gof M7 is lower than that of M95760, which is attributed to all aliphatic
chain structure of M7, while the rigid hexatomic ring in M95760
trade-offs the chain flexibility.