Wang Ruixin, Yang Ruining, Ren Zhuohang, Zhang Bo, Lu Qingchuang, Yi Maojie, Luo Yanlong
AVIC Manufacturing Technology Institute Beijing 100024 China.
College of Science, Nanjing Forestry University Nanjing 210037 China
RSC Adv. 2024 Dec 10;14(53):39081-39093. doi: 10.1039/d4ra08062a.
Hildebrand ( ) and Hansen ( , , ) solubility parameters are important indexes to predict the compatibility of components intuitively. Currently, almost all the experiments only measured the solubility parameters of the pristine graphene. Therefore, there is a lack of quantitative relationship between the surface chemistry of graphene and solubility parameters, resulting in no theoretical guidance for the surface modification of graphene. In this work, three-dimensional Hansen solubility parameters are converted to two-dimensional solubility parameters. Hildebrand and two-dimensional solubility parameters of six functionalized graphene as a function of grafting ratio are calculated by molecular dynamics (MD) simulation. Interestingly, if the functional group is at the edge of graphene, the decreases with the increase of the grafting ratio, whereas if the functional group is in the plane of graphene, the decreases first and then increases with grafting ratio. Two-dimensional solubility parameters are proved to be a good predictor of the compatibility between functionalized graphene and rubbers. The quantitative relationship between the surface chemistry of graphene and compatibility with rubbers based on two-dimensional solubility parameters is constructed. The optimum grafting ratio corresponding to the best compatibility is given. Finally, the effect of temperature on the compatibility behaviors of graphene/rubber mixtures is elucidated.
希尔德布兰德（ ）和汉森（ ， ， ）溶解度参数是直观预测组分相容性的重要指标。目前，几乎所有实验仅测量了原始石墨烯的溶解度参数。因此，石墨烯的表面化学与溶解度参数之间缺乏定量关系，导致对石墨烯表面改性缺乏理论指导。在这项工作中，将三维汉森溶解度参数转换为二维溶解度参数。通过分子动力学（MD）模拟计算了六种功能化石墨烯的希尔德布兰德和二维溶解度参数随接枝率的变化。有趣的是，如果官能团位于石墨烯边缘， 随接枝率的增加而降低，而如果官能团位于石墨烯平面内， 随接枝率先降低后增加。二维溶解度参数被证明是功能化石墨烯与橡胶之间相容性的良好预测指标。构建了基于二维溶解度参数的石墨烯表面化学与与橡胶相容性之间的定量关系。给出了对应最佳相容性的最佳接枝率。最后，阐明了温度对石墨烯/橡胶混合物相容性行为的影响。
