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Effects of bispherical nanopore concavo-convex walls on fluid structure, tangential and normal pressure components, and the validity of well-established bulk regularities; A DFT approach
Chemical Physics ( IF 2.0 ) Pub Date : 2019-11-19 , DOI: 10.1016/j.chemphys.2019.110612
Razieh Rabiei-Dehnavi , Ezat Keshavarzi

The modified fundamental measure theory is employed to investigate the effects of wall curvature and wall-fluid interactions on the structure tangential and normal pressure of fluids confined in bispherical nanopores. Results show that the values for density and tangential pressure at the concave wall of hard bispherical pores are larger than those at the convex wall. Opposite results are obtained when a strong attraction potential is applied to the convex wall while the concave wall is a hard one. It is possible to get symmetrical profiles of density and tangential pressures with respect to two walls of a pore by varying the curvature and wall-fluid interactions. Although these two factors drastically affect the local density, pressures, and their average values, the behavior of the average values of their thermodynamic properties does not depend on them. This indicates that certain well-established bulk regularities are valid for fluids confined in bispheical pores.



中文翻译:

双球形纳米孔凹凸壁对流体结构,切向和法向压力分量以及已建立的体积规则的有效性的影响;DFT方法

采用改进的基本测度理论研究壁曲率和壁-流体相互作用对限制在双球形纳米孔中的流体的结构切向和法向压力的影响。结果表明,硬双球形孔的凹壁处的密度和切向压力值大于凸壁处的密度和切向压力值。当凹壁是坚硬壁时,当对凸壁施加强大的吸引力时,可获得相反的结果。通过改变曲率和壁-流体相互作用,可以获得关于孔的两个壁的密度和切向压力的对称分布。尽管这两个因素都极大地影响了局部密度,压力及其平均值,它们的热力学性质的平均值的行为不依赖于它们。这表明某些公认的体积规则对于限制在双壁孔中的流体是有效的。

更新日期:2019-11-20
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