平行狭缝间缔合流体的平衡热力学性质

The Equilibrium Thermodynamic Properties for Associating Fluid in Slit Pores

基于密度泛函理论(DFT)和改进的基本度量理论(MFMT),研究了受限于平行狭缝间AB2型缔合流体的聚集态行为。根据平衡时的密度分布,对纳米狭缝中AB2型缔合流体的剩余吸附进行了计算。阐明了缔合程度和体积分数以及狭缝宽度对体系平衡时的剩余吸附和密度分布的影响。

The aggregation behaviors of AB2 associating fluid confined in slit pores were investigated by using the density functional theory (DFT) and modified fundamental measure theory (MFMT). According to the equilibrium density profiles, the excess adsorption of AB2 associating fluids was determined in slit pores. The influences of the volume fraction, the pore width, and the associating conversion on density profiles and excess adsorption were also demonstrated.