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Water confined in cylindrical micropores

机译:局限在圆柱形微孔中的水

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摘要

A model characterizing water-like fluids confined in cylindrical micropores is presented. The equation of state was derived based on perturbation theory assuming that the reference system of hard spheres confined in the cylindrical pores is homogenous. The perturbed state accounts for fluid-fluid, fluid-wall, and hydrogen bonding interactions. Fluid-fluid and fluid-wall interactions are modeled as the pairwise sum of Lennard-Jones potentials. The hydrogen bonding model accounts for the open structure of liquid water, as well as for the fact that the hydrogen bonding capabilities of confined molecules are distorted. This model was used to analyze the dependence of the density of water inside the micropores on the density outside the pores, the pore radius, and the affinity of the pore walls for water molecules. For gas-phase adsorption, the model predicts that the density of water inside the pores depends on the fluid-wall interactions. The state of the adsorbed phase varies from the density of vapor outside the pores (for the hard sphere wall) to a bulk liquid-like density (for a hydrophilic sample). The predicted behavior of confined water in the presence of bulk liquid outside the pores was more interesting. The model predicts that for small pores of hydrophobic materials, the density of fluid inside the pores is much smaller than the bulk liquid density, i.e., vapor-like. However, as the radius and/or hydrophility re increased, the fluid density inside the pores approaches the bulk liquid density very rapidly.
机译:提出了表征限制在圆柱形微孔中的水样流体的模型。状态方程是基于微扰理论推导的,假设封闭在圆柱孔中的硬球参考系统是均匀的。扰动状态解释了流体-流体,流体壁和氢键相互作用。流体-流体相互作用和流体-壁相互作用被建模为伦纳德-琼斯势能的成对和。氢键模型解释了液态水的开放结构,以及受限分子的氢键能力变形的事实。该模型用于分析微孔内水的密度对孔外密度,孔半径和孔壁对水分子亲和力的依赖性。对于气相吸附,该模型预测孔内水的密度取决于流体-壁之间的相互作用。吸附相的状态从孔隙外部的蒸汽密度(对于硬球壁)到液体状的整体密度(对于亲水性样品)不等。在孔外存在大量液体的情况下,承压水的预测行为更为有趣。该模型预测对于疏水性材料的小孔,孔内流体的密度远小于总体液体密度,即类似蒸气的密度。然而,随着半径和/或亲水性的增加,孔内的流体密度非常快地接近总体液体密度。

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