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玻璃化转变温度(T_g)对研究NR(天然橡胶)/CIIR(氯丁橡胶)/TPI(杜仲胶)共混物的阻尼性能具有重要意义。首先在COMPASS力场和恒温恒压(NPT)系综条件下,采用分子动力学(MD)模拟方法计算不同聚合度时NR、CIIR和TPI的溶度参数(δ),并确定计算所需的最小聚合度;然后根据共混物的主要性质,结合最小聚合度要求,搭建无定形结构模型。研究结果表明:通过MD模拟方法计算得共混物的T_g为305.92 K,采用差示扫描量热(DSC)法实测得共混物的T_g为297.46 K,两种结果在误差允许范围内基本一致。
The glass transition temperature (T_g) is of great importance to study the damping properties of NR (natural rubber) / CIIR (neoprene) / TPI blends. Firstly, the solubility parameter (δ) of NR, CIIR and TPI at different polymerization degree was calculated by molecular dynamics (MD) simulation method under COMPASS force field and constant temperature and pressure (NPT) ensemble conditions. Minimum degree of polymerization; and then based on the main properties of the blend, combined with the minimum degree of polymerization requirements, to build amorphous structure model. The results showed that the T_g of the blends calculated by MD simulation method was 305.92 K, and the T_g of the blends was 297.46 K measured by differential scanning calorimetry (DSC). The two results were basically the same within the allowable range of error .