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arXiv 1207.3264cond-mat.soft
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二元系链结构的密度泛函研究

A density functional study of the structure of tethered chains in a binary mixture

M. Borówko, T. Staszewski

摘要:

用密度泛函方法研究了链状分子钉扎在固体表面上形成的层的结构。链被建模为自由连接的球体。段和所有组分通过Lennard-Jones(12-6)势相互作用。流体分子与壁面的相互作用由Lennard-Jones(9-3)势描述。我们分析了不同参数的模型如何影响的依赖性的刷子高度的混合物组成。我们考虑接枝密度的影响和表征流体分子与衬底和链的相互作用以及混合物内的相互作用的参数。刷高度的变化与特定组分的吸附相关。

英文摘要:

A density functional study of the structure of a layer formed by chain molecules pinned to a solid surface is presented. The chains are modeled as freely joined spheres. Segments and all components interact via Lennard-Jones (12-6) potential. The interactions of fluid molecules with the wall are described by the Lennard-Jones (9-3) potential. We analyze how different parameters of the model affect the dependence of the brush height upon the mixture composition. We consider the effect of grafting density and the parameters characterizing the interactions of fluid molecules with the substrate and with the chains as well as interactions within the mixture. The changes in the brush height correlate with the adsorption of particular components.

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