Organic-inorganic telechelic molecules: solution properties from simulations.
Organic-inorganic telechelic molecules: solution properties from simulations.
复制标题
有机-无机遥爪分子：模拟的溶液特性。
DOI：
10.1063/1.2348641
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发表时间：
2006
期刊：
影响因子：
--
通讯作者：
P. Cummings
中科院分区：
文献类型：
--
作者：
A. Striolo;C. McCabe;P. Cummings
我们报告了分子动力学模拟遥爪分子组成的两个多面体低聚倍半硅氧烷（POSS）笼连接一个烃骨架溶解在液体正己烷。倍半硅氧烷是一种新型的有机-无机杂化分子，可用作合成纳米结构材料的结构单元。通过在聚合物材料中包含POSS分子，可以改变机械性能，例如耐热性和玻璃化转变温度。不幸的是，负责这些增强的分子机制目前还没有完全理解。为了阐明这些效应的分子现象，我们研究了遥爪POSS分子在溶液中的构象，以及它们的自扩散系数，作为烃主链长度的函数。我们专注于分子中的烷烃骨架的回转半径是可比的倍半硅氧烷笼的大小。我们的研究结果表明，骨架溶解遥爪混合分子的平衡和运输性能有显着的影响。这些观察结果对于发展指导纳米结构材料自组装的策略是有用的。
We report molecular dynamics simulations for telechelic molecules composed of two polyhedral oligomeric silsesquioxane (POSS) cages connected by one hydrocarbon backbone dissolved in liquid normal hexane. Silsesquioxanes are novel hybrid organic-inorganic molecules that are useful as building blocks for the synthesis of nanostructured materials. By including POSS molecules within a polymeric material it is possible to modify mechanical properties such as resistance to heat and glass transition temperatures. Unfortunately, the molecular mechanisms responsible for these enhancements are at present not completely understood. In an effort to elucidate the molecular phenomena responsible for these effects, we have studied the conformation of telechelic POSS molecules in solution, as well as their self-diffusion coefficients, as a function of the length of the hydrocarbon backbone. We focus on molecules in which the radius of gyration of the alkane backbone is comparable to the size of the silsesquioxane cages. Our results indicate that the backbone has a significant influence on both the equilibrium and the transport properties of dissolved telechelic hybrid molecules. These observations are useful for developing strategies to direct the self-assembly of nanostructured materials.