Erdős Máté, Galteland Olav, Bedeaux Dick, Kjelstrup Signe, Moultos Othonas A, Vlugt Thijs J H
Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands.
PoreLab, Department of Chemistry, Norwegian University of Science and Technology, 7031 Trondheim, Norway.
Nanomaterials (Basel). 2020 Feb 9;10(2):293. doi: 10.3390/nano10020293.
The accurate description of the behavior of fluids in nanoporous materials is of great importance for numerous industrial applications. Recently, a new approach was reported to calculate the pressure of nanoconfined fluids. In this approach, two different pressures are defined to take into account the smallness of the system: the so-called differential and the integral pressures. Here, the effect of several factors contributing to the confinement of fluids in nanopores are investigated using the definitions of the differential and integral pressures. Monte Carlo (MC) simulations are performed in a variation of the Gibbs ensemble to study the effect of the pore geometry, fluid-wall interactions, and differential pressure of the bulk fluid phase. It is shown that the differential and integral pressure are different for small pores and become equal as the pore size increases. The ratio of the driving forces for mass transport in the bulk and in the confined fluid is also studied. It is found that, for small pore sizes (i.e., < 5 σ fluid ), the ratio of the two driving forces considerably deviates from 1.
准确描述纳米多孔材料中流体的行为对于众多工业应用至关重要。最近，有人报道了一种计算纳米受限流体压力的新方法。在这种方法中，定义了两种不同的压力以考虑系统的微小尺寸：即所谓的微分压力和积分压力。在此，利用微分压力和积分压力的定义研究了导致流体在纳米孔中受限的几个因素的影响。在吉布斯系综的一个变体中进行了蒙特卡罗（MC）模拟，以研究孔几何形状、流体与壁面相互作用以及本体流体相的微分压力的影响。结果表明，对于小孔，微分压力和积分压力不同，并且随着孔径增加而变得相等。还研究了本体和受限流体中质量传输驱动力的比值。发现，对于小孔径（即，<5σ流体），两种驱动力的比值显著偏离1。
