首页|期刊导航|哈尔滨工业大学学报（英文版）|Molecular dynamics simulations on the relationship between the elastic parameters and the molecular structures of nano-hybrid POSS materials
哈尔滨工业大学学报（英文版）2006，Vol.13Issue(2)：164-172,9.
Molecular dynamics simulations on the relationship between the elastic parameters and the molecular structures of nano-hybrid POSS materials
Molecular dynamics simulations on the relationship between the elastic parameters and the molecular structures of nano-hybrid POSS materials
摘要
Abstract
To research the relationship between the elastic parameters and the molecular structures of nano hybrid polyhedral oligomeric silsesquioxanes (POSS) materials, the mechanical properties at different temperatures for three POSS polymers with different molecular architectures, polymerlized norbornene POSS homopolymer (PNPOSS, pedant architecture), γ - (2, 3 glycidoxy) propyl diaminoethane POSS polymer (GPDP, catena architecture) and trimethoxysilylcyclopentyl POSS polymer (TSCP, cage -cage network architecture) were obtained by molecular dynamics simulations based on the Compass force-field. Results indicate that the molecular architectures of the POSS polymers have great influence on the reinforced effects. The effect of the cage-cage network architecture is best, while that of the catena architecture takes second place and the pedant architecture has the least influence comparatively. The reinforced effects of the POSS monomers were examined. The influences of the temperatures on these effects were analyzed also. It may provide some basis for the reasonable applications of the excellent mechanical properties of the organic-inorganic nano-hybrid materials. It may also provide references for exploitation and design of the POSS materials.关键词
nano-hybrid materials/POSS/molecular dynamics simulationsKey words
nano-hybrid materials/POSS/molecular dynamics simulations分类
数理科学引用本文复制引用
ZENG Fan-lin,SUN Yi,HU Li-jiang..Molecular dynamics simulations on the relationship between the elastic parameters and the molecular structures of nano-hybrid POSS materials[J].哈尔滨工业大学学报（英文版）,2006,13(2):164-172,9.基金项目
Sponsored by the HIT Interdisciplinary Research Fund ( Grant No. HIT. MD2002. 05 ) and the Key Research Project of Science and Technology of Heilongjiang Province ( Grant No. GB01 A2060). （ Grant No. HIT. MD2002. 05 ）
