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...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 trimethoxysilylcyelopentyl POSS polymer （ TSCP, cage - cage network architecture） were obtained by molecular dynamics simulations based on the Compass force-field. Results indicate that the moleculax 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.展开更多
Device modeling is constructive in finding the dependency of devices efficiency on structure parameters and material properties. For the sake of looking into the physics mechanism of organic solar cells (OSCs), as wel...Device modeling is constructive in finding the dependency of devices efficiency on structure parameters and material properties. For the sake of looking into the physics mechanism of organic solar cells (OSCs), as well as predicting their maximum attainable efficiency, numerical modeling is widely utilized to simulate the behavior of OSCs. Although some indispensable parameters are neglected or hypothesized because of inexplicitness in simulation models for OSCs, numerical modeling can describe the kinetic process in OSCs intuitively. This paper summarizes the optical/electrical models in the BHJ solar cell, as well as addresses their corresponding development in recent years on the basis of device physics and its working principle. Applications of numerical modeling and comments on modeling results are summarized. Meanwhile, precision and open questions about every model are discussed.展开更多
文摘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 trimethoxysilylcyelopentyl POSS polymer （ TSCP, cage - cage network architecture） were obtained by molecular dynamics simulations based on the Compass force-field. Results indicate that the moleculax 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.
基金supported by the National Basic Research Program of China (Grant No. 2009CB930600)the National Natural Science Foundation of China (Grant Nos. 20774043 and 20974046)+1 种基金the New Century Excellent Talents funding from the Ministry of Education in China (Grant No. NCET-08-0697)the Natural Science Foundation of Jiangsu Higher Education (Grant No. 08KJB430011)
文摘Device modeling is constructive in finding the dependency of devices efficiency on structure parameters and material properties. For the sake of looking into the physics mechanism of organic solar cells (OSCs), as well as predicting their maximum attainable efficiency, numerical modeling is widely utilized to simulate the behavior of OSCs. Although some indispensable parameters are neglected or hypothesized because of inexplicitness in simulation models for OSCs, numerical modeling can describe the kinetic process in OSCs intuitively. This paper summarizes the optical/electrical models in the BHJ solar cell, as well as addresses their corresponding development in recent years on the basis of device physics and its working principle. Applications of numerical modeling and comments on modeling results are summarized. Meanwhile, precision and open questions about every model are discussed.
