Towards the description of water adsorption in slit-like nanochannels with grafted molecular brushes. Density functional theory

V. M. Trejos, M. Aguilar, S. Sokołowski, O. Pizio
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Abstract

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.
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接枝分子刷在裂隙状纳米通道中吸附水的研究。密度泛函理论
我们已经探索了一种将水吸附到裂缝状纳米通道中的模型,该通道的两个壁通过接枝聚合物层形成刷子进行化学修饰。一种版本的密度泛函方法被用作理论工具。类水流体模型采用Clark等人的工作[Mol. Phys]。[j] .岩石力学与工程学报,2006,32(1):1 - 3。聚合物层由链分子组成,以珍珠项链模型为框架。每个链分子通过单个终止段与孔壁化学键合。我们的主要重点是研究聚合物层高度对接枝密度的依赖关系,以及吸附流体和刷子之间界面的微观结构。详细研究了这些性质在吸附时的热响应。研究结果对理解纳米通道中分子刷的收缩和膨胀具有重要意义。
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