The 3d most-probable all-atom structure of atactic polystyrene during glass formation: a neutron total scattering study
writer：2. Guisheng Jiao; Taisen Zuo; Changli Ma; Zehua Han; Junrong Zhang; Ye Chen; Junpeng Zhao; He Cheng;
keywords：中子全散射，無序大分子，全原子結(jié)構(gòu)，玻璃化過程
source：期刊
specific source：Macromolecules 53(13), 5140–5146, 2020
Issue time：2020年
The deepest and most interesting unsolved problem in soft condensed matter physics is the nature of glass formation. And one of the most difficult things to solve the problem is
to direct observe its molecular origin. In this study, we combined neutron
total scattering, deuterated labelling and molecular dynamics simulation to
visualize the most-probable all-atom positions in atactic polystyrene during
the glass formation. We found that the peak at ~0.6 ?-1 is from the
segment-segment interaction, and the peak at 1.4 ?-1 is mainly from
phenyl-phenyl interaction. Below glass formation temperature, both peaks keep
constant in heights and shapes. Their heights jump during glass formation,
revealing the melting of the configuration variation and phenyl flipping. The
combined approach presented has opened a new route for direct investigating the atomic details in glass formation.