论文标题
用移植的分子刷描述在类似缝隙的纳米通道中的水吸附。密度功能理论
Towards the description of water adsorption in slit-like nanochannels with grafted molecular brushes. Density functional theory
论文作者
论文摘要
我们已经探索了一种将水吸附到裂缝状的纳米通道中的模型，其中两个壁通过移植聚合物层化学修饰，形成刷子。密度功能方法的一种版本用作理论工具。 Clark等人的工作采用的水样流体模型。 [摩尔。 Phys。，2006，104，3561]充分再现了散装蒸气并存的包络。聚合物层由珍珠颈模型框架中的链分子组成。每个链分子通过单个终端段将化学键合到孔隙壁上。我们的主要重点是研究聚合物层高度对嫁接密度以及吸附流体和刷子之间界面的显微镜结构的依赖性。这些特性在吸附时的热响应将详细研究。结果对于了解纳米通道中分子刷的收缩和肿胀至关重要。
We have explored a model for adsorption of water into slit-like nanochannels with two walls chemically modified by grafted polymer layers forming brushes. A version of density functional method is used as theoretical tools. The water-like fluid model adopted from the work of Clark et al. [Mol. Phys., 2006, 104, 3561] adequately reproduces the bulk vapour-liquid coexistence envelope. The polymer layer consists of chain molecules in the framework of pearl-necklace model. Each chain molecule is chemically bonded to the pore walls by a single terminating segment. Our principal focus is in the study of the dependence of polymer layer height on grafting density and in the microscopic structure of the interface between adsorbed fluid and brushes. Thermal response of these properties upon adsorption is investigated in detail. The results are of importance to understand shrinking and swelling of the molecular brushes in the nanochannels.
