Bryk P, Lajtar L, Pizio O, Sokolowska Z, Sokolowski S
Department for the Modelling of Physico-Chemical Processes, Maria Curio-Sklodowska University, Lublin, 20031, Poland
J Colloid Interface Sci. 2000 Sep 15;229(2):526-533. doi: 10.1006/jcis.2000.7023.
We study adsorption in pores with curved hard walls that are made of two uniaxial cylinders by using a density functional approach. Two cases are considered: adsorption of hard spheres and adsorption of a Lennard-Jones fluid. In the case of hard spheres, we perform a comparison with the results of grand canonical ensemble Monte Carlo data. This comparison indicates that the applied approach is capable of reproducing the fluid structure quite satisfactorily. For hard spheres, we also make a comparison of the total adsorption effect (expressed as the average density of a confined fluid) inside pores with curved walls with that evaluated for a slitlike pore. We have found that the differences between adsorption in pores with curved walls and in slits with the same wall-to-wall distance are quite low. The calculations for the Lennard-Jones fluid have been concerned with the investigation of the capillary evaporation and with the evaluation of phase diagrams for different pores, including slitlike pores. We have found that the curvature of the pore walls shifts the transition toward lower values of the chemical potential and increases slightly the value of the critical temperature in comparison with the values obtained for a slitlike pore. Copyright 2000 Academic Press.
我们使用密度泛函方法研究了由两个单轴圆柱体构成的具有弯曲硬壁的孔中的吸附现象。考虑了两种情况:硬球的吸附和 Lennard-Jones 流体的吸附。在硬球的情况下,我们将结果与巨正则系综蒙特卡罗数据进行了比较。这种比较表明,所应用的方法能够相当令人满意地再现流体结构。对于硬球,我们还比较了具有弯曲壁的孔内的总吸附效应(表示为受限流体的平均密度)与狭缝状孔的总吸附效应。我们发现,具有弯曲壁的孔和壁间距相同的狭缝中的吸附差异相当小。对 Lennard-Jones 流体的计算涉及毛细管蒸发的研究以及不同孔(包括狭缝状孔)的相图评估。我们发现,与狭缝状孔相比,孔壁的曲率使转变向更低的化学势值移动,并略微提高了临界温度的值。版权所有 2000 年学术出版社。