文献类型：期刊文献

英文题名：Molecular dynamics simulation on the mechanical properties of natural-rubber-graft-rigid-polymer/rigid-polymer systems

作者：Wei, Meng;Xu, Pengxiang;Yuan, Yizhong[1];Tian, Xiaohui[1];Sun, Jinyu;Lin, Jiaping

机构：[1]East China Univ Sci & Technol, Sch Mat Sci & Engn, Minist Educ, Key Lab Ultrafine Mat, Shanghai 200237, Peoples R China; East China Univ Sci & Technol, Sch Mat Sci & Engn, Shanghai Key Lab Adv Polymer Mat, Shanghai 200237, Peoples R China

年份：2018

卷号：20

期号：12

起止页码：8228

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000428778100032)】；

基金：This research was supported by the Fundamental Research Funds for the Central Universities of China (22A201514002), the Shanghai Leading Academic Discipline Project (No. B502), and the Shanghai Key Laboratory Project (No. 08DZ2230500).

语种：英文

摘要：A coarse-grained model-based molecular dynamics simulation was employed to investigate the mechanical properties of NR-graft-rigid-polymer/rigid-polymer systems (N-30-g-(R-3)(6)/R-10). An external factor (the strain rate) as well as internal factors such as the nonbonding interaction strength, the proportion of rigid polymers, and architecture parameters (the length and number of graft chains in a molecule) were examined for their effect on the tensional behavior of N-30-g-(R-3)(6)/R-10 systems. Simulation results show that a higher strain rate can promote the enhancement of mechanical performance, such as a higher modulus or yield stress. Moreover, the stress and modulus increase with an increase of the nonbonding interaction strength within rigid polymers or of the rigid polymer proportion in the systems. However, the increasing stress was found to reach a limit with a continuously increasing rigid polymer proportion. On increasing the number of graft chains in a molecule, the stress increases at small strains. However, at large strains, the evident increase in stress was found in systems in which a graft molecule has longer graft chains. In addition, our research shows that N-30-g-(R-3)(6)/R-10 blends exhibit improved mechanical properties and better compatibilities relative to N-30/R-10, which is consistent with the experimental results. Lastly, comparisons with experimental observations were also made to ensure the rationality of the simulation results. Overall, bond stretching, bond orientation, and nonbonding interactions were found to be crucial in governing the mechanical properties of the N-30-g-(R-3)(6)/R-10 systems. These findings may provide important information for further experimental and simulation studies of NR hybrid materials.