首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Molecular Simulation Study of Vapor-Liquid Critical Properties of a Simple Fluid in Attractive Slit Pores: Crossover from 3D to 2D
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Molecular Simulation Study of Vapor-Liquid Critical Properties of a Simple Fluid in Attractive Slit Pores: Crossover from 3D to 2D

机译:简单流体在有吸引力的狭缝中的汽液临界特性的分子模拟研究:从3D到2D的交叉

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We present the effect of surface attraction on the vapor-liquid equilibria of square well (SW) fluids in slit pores of varying slit width from quasi 3D to 2D regime using molecular simulation methodologies. Four to five distinct linear regimes are found for shift in the critical temperature with inverse slit width, which is more prominent at higher surface fluid interaction strength. On the other hand, shift in the critical density and the critical pressure does not show any specific trend. Nevertheless, critical density and pressure show the sign of approaching toward the 3D bulk value with increase in the slit pore width, H, beyond 40 molecular diameters. The crossover from 3D to 2D behavior for attractive pores is observed around 14-16 molecular diameters, which is significantly different from the crossover behavior in the hydrophobic slit pore. Critical properties for H ≤ 2 molecular diameters are indifferent to the surface characteristics. Corresponding state plot displays fluctuating positive deviation of spreading pressure for large pores and negative deviation for small pores from the bulk saturation value. Such behavior is more accentuated at stronger surface-fluid interaction strength. We also present vapor-liquid surface tensions of the SW fluid for different attractive planar slit-pores of variable slit-widths. Vapor-liquid surface tension or interfacial width values are insensitive to the surface-fluid interaction strength for slit width, H ≤ 2 molecular diameters. At a given slit width and temperature, vapor-liquid interfacial width is found to decrease with increasing wall-fluid interaction for H > 2. However, interfacial properties approaches to the bulk value with increasing slit width. On the other hand, surface tension at a reduced temperature displays a nonmonotonic behavior with the change in H, which is in good agreement with the nature of the corresponding scaled interfacial width.
机译:我们使用分子模拟方法,介绍了表面吸引对方孔(SW)流体中气孔-液体平衡的影响,该流体的缝隙宽度从准3D到2D不同,缝隙宽度也有所变化。发现四到五个不同的线性机制可以使临界温度随狭缝宽度反向变化,这在较高的表面流体相互作用强度下更为明显。另一方面,临界密度和临界压力的变化没有显示任何特定趋势。但是,临界密度和压力随着缝隙孔宽度H的增加(超过40个分子直径)而显示接近3D体积值的迹象。在14-16分子直径附近观察到了有吸引力的孔从3D行为到2D行为的交叉,这与疏水性狭缝孔中的交叉行为有很大不同。 H≤2分子直径的关键特性与表面特性无关。相应的状态图显示,从大饱和度值开始,大孔隙的扩展压力正波动,小孔隙的负变化负。在更强的表面-流体相互作用强度下,这种行为更加突出。我们还针对不同的狭缝宽度,针对不同的有吸引力的平面狭缝孔,给出了SW流体的气液表面张力。气液表面张力或界面宽度值对狭缝宽度(H≤2分子直径)的表面流体相互作用强度不敏感。在给定的缝隙宽度和温度下,发现当H> 2时,汽-液界面宽度随壁-流体相互作用的增加而减小。但是,随着缝隙宽度的增加,界面性质接近体积值。另一方面,在降低的温度下,表面张力随H的变化表现出非单调性,这与相应的按比例缩放的界面宽度的性质非常吻合。

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