A study on the relationship between polycarbonate microstructure and performance as determined by a combined experimental and molecular dynamics simulation method
The influence of microstructure of polycarbonate (PC) on performance was systematically investigated by both experiment and molecular simulation.Yield stress, impact strength, molecular weight, and transmittance were used to distinguishing degradation processes among different PCs, and thermal degradation kinetics was studied to obtain the activation energy.At the molecular level, through 13C nuclear magnetic resonance (NMR), it was observed that PC with more polar group of benzene ring, leading to the high density, dielectric constant, and tensile modulus.Meanwhile, molecular dynamics (MD) simulation was employed under a PCFF force-field.Specific volume and mechanical property were analyzed to investigate thermodynamics property.Molecular dynamic simulation and experimental results on half decomposition temperature (T1/2), refraction index, flow activation energy, average density, cohesive energy density (CED), glass transition temperature (Tg), and elastic modulus had well agreement.Therefore, it was indicated that the molecular simulation could successfully study the characteristics and properties.The fundamental studies would be supposed to supply useful information to design materials and optimize processing technology.
polycarbonate mechanical property thermal degradation molecular dynamic simulation: optical performance
Xiujuan Wang Xiuting Zheng Meng Song Sizhu Wu
Key Laboratory of Beijing City on ”Preparation and Processing of Novel Polymer Materials”,Beijing Un Key Laboratory of Beijing City on ”Preparation and Processing of Novel Polymer Materials”,Beijing Un
国内会议
苏州
英文
424-443
2014-10-26（万方平台首次上网日期，不代表论文的发表时间）