Khan Raja Azhar Ashraaf, Luo Mengbo, Alsaad Ahmad M, Qattan Issam A, Abedrabbo Sufian, Hua Daoyang, Zulfqar Afsheen
Department of Physics, Zhejiang Normal University, Jinhua 321004, China.
Department of Physics, Zhejiang University, Hangzhou 310027, China.
Nanomaterials (Basel). 2023 Jun 21;13(13):1896. doi: 10.3390/nano13131896.
The impact of polymer chain stiffness characterized by the bending modulus () on the glass transition temperature () of pure polymer systems, as well as polymer nanocomposites (PNCs), is investigated using molecular dynamics simulations. At small values, the pure polymer system and respective PNCs are in an amorphous state, whereas at large values, both systems are in a semicrystalline state with a glass transition at low temperature. For the pure polymer system, initially increases with and does not change obviously at large . However, the of PNCs shows interesting behaviors with the increasing volume fraction of nanoparticles () at different values. tends to increase with at small , whereas it becomes suppressed at large .
利用分子动力学模拟研究了以弯曲模量（）表征的聚合物链刚性对纯聚合物体系以及聚合物纳米复合材料（PNC）的玻璃化转变温度（）的影响。在较小值时，纯聚合物体系和相应的PNC处于非晶态，而在较大值时，两个体系均处于低温下具有玻璃化转变的半晶态。对于纯聚合物体系，最初随增大而增加，在较大时无明显变化。然而，PNC的在不同值下随纳米颗粒体积分数（）的增加表现出有趣的行为。在较小时，随增大而趋于增加，而在较大时则受到抑制。
