Pizio O, Borówko M, Rzysko W, Staszewski T, Sokołowski S
Instituto de Química de la UNAM, Coyoacán 04510, Mexico.
J Chem Phys. 2008 Jan 28;128(4):044702. doi: 10.1063/1.2829247.
We have studied the microscopic structure, thermodynamics of adsorption, and phase behavior of Lennard-Jones fluid in slitlike pores with walls modified due to preadsorption of chain molecules. The chain species are grafted at the walls by terminating segments. Our theoretical considerations are based on a density functional approach in the semigrand canonical ensemble. The applied constraint refers to the constant number of grafted chain molecules in the pore without restriction of the number of chains at each of the walls. We have observed capillary condensation of Lennard-Jones fluid combined with the change of the distribution of chains from nonsymmetric to symmetric with respect to the pore walls. The phase diagrams of the model are analyzed in detail, dependent on the pore width, length of chains, and grafted density.
我们研究了在具有因链状分子预吸附而改性壁面的狭缝状孔隙中， Lennard-Jones 流体的微观结构、吸附热力学和相行为。链状物种通过末端链段接枝在壁面上。我们的理论考量基于半巨正则系综中的密度泛函方法。所应用的约束条件是孔隙中接枝链状分子的数量恒定，而对每个壁面上的链数量没有限制。我们观察到 Lennard-Jones 流体的毛细管凝聚，同时链相对于孔隙壁的分布从非对称变为对称。详细分析了该模型的相图，其取决于孔隙宽度、链长度和接枝密度。
