The influence of structure on thermomechanical and processing property of amorphous optical material

Abstract

The influence of structure of poly(bisphenol-A carbonate) on property was systematically studied by both experiment and molecular dynamic simulation. At the molecular level, it was observed that copolymerisation of dichlorodimethylsilane did not improve the thermal stability and optical property, through ¹³C-nuclear magnetic resonance. Molecular simulation has good agreement with experimental results on density, half decomposition temperature (T_1/2), glass transition temperature (T_g), refraction index, flow activation energy and mechanical performance. The molecular dynamics results demonstrated the feasibility of molecular simulation technique in designing materials at the molecular scale, and had advantage in improving our understanding of material’ performance and pressure–volume–temperature characteristics. The pressure–volume–temperature dependences of different microstructure amorphous were characterised to optimise the processing parameters, and to obtain accurate prediction of material's property. The empirical Tait equation of state well described the pressure–volume–temperature dependence of amorphous liquids.

Keywords:

• Amorphous liquids
• Thermomechanical property
• PVT behaviour
• Molecular dynamic simulation