物理学报Issue(10)：315-323,9.DOI:10.7498/aps.62.106201
聚乙烯/银纳米颗粒复合物的分子动力学模拟研究*
Molecular dynamics simulation of polyethylene/silver-nanoparticle composites∗
摘要
Abstract
Molecular dynamics simulations of polyethylene/silver-nanoparticle composites are implemented to calculate the structures, elec-trical, thermal and mechanical properties, thereby investigating their relationships with the nanoparticle dimension and simulation temperature. The results show that polyethylene/silver-nanoparticle composites are of isotropic amorphous structure, and the dis-persion of nanoparticles in composite can be enhanced at a relatively higher temperature. Multi-layers of atoms on nanoparticle surface change into amorphous configurations, and electrical polarization interface layers are formed between silver nanoparticles and polyethylene matrix. The interface region shrinks and expends respectively with nanoparticle dimension and temperature increas-ing. Compared with polyethylene system, the polyethylene/silver-nanoparticle composite presents explicitly high polarizability which increases with temperature and nanoparticle size rising simultaneously. The silver nanopaticle dimension directly influences the in-tensity and frequency of interfacial dipole moment, resulting in corresponding variations of peak position and intensity in infrared spectrum. The polyethylene/silver-nanoparticle composite also shows higher isometric heat capacity and negative thermal pressure coefficient with better temperature stability, which decreases explicitly with temperature and nanoparticle size increasing respectively, than polyethylene system. The mechanical property of polyethylene/silver-nanoparticle composite shows isotropic elastic constant ten-sor with considerably higher Young modulus and Poisson ratio than the polyethylene system, both of which decrease with temperature and nanoparticle dimension increasing, which indicates the improvement on mechanical property with Ag nanoparticle filler.关键词
分子动力学模拟/聚合物纳米复合物/纳米颗粒Key words
molecular dynamics simulation/polymer nanocomposite/nanoparticle引用本文复制引用
李琳†,王暄,孙伟峰,雷清泉..聚乙烯/银纳米颗粒复合物的分子动力学模拟研究*[J].物理学报,2013,(10):315-323,9.基金项目
国家自然科学基金(批准号:51175182)、广东省自然科学基金(批准号:S2011040001440)和中国博士后基金(批准号:2012M521594)资助的课题.@@@@Project supported by the National Natural Science Foundation of China (Grant No.51175182), the Natural Science Foundation of Guangdong Province, China (Grant No. S2011040001440) and the Postdoctoral Foundation of China (Grant No.2012M521594) （批准号:51175182）
