球形空腔中缔合Lennard-Jones流体的平衡结构和界面张力

Equilibrium Structures and Interfacial Tension of Associating Lennard-Jones Fluids in Spherical Cavity

基于经典密度泛函理论(DFT),研究了处于球形空腔中缔合Lennard-Jones流体的平衡结构和界面张力.分别讨论和分析了温度、缔合强度、缔合点数目以及截断半径对体系的平衡结构和界面张力的影响.结果表明:温度的降低和缔合能的增强导致密度分布振荡的减弱;温度的升高使得缔合点数目对结构的影响变弱;缔合点的增加使得缔合能对界面强力的影响更加显著.

Based on the classical density functional theory（DFT）,the equilibrium structures and interfacial tension of associating Lennard-Jones fluids confined in hard spherical cavity are investigated.The influences of temperature,associating strength,number of associating sites and the cut-off radius on density profiles and interfacial tension are discussed respectively.The results suggest that the lower temperature and stronger association energy lead to the reduction of the oscillation of density profiles,the influence of asslciation site on the structure is weakened in the case of higher temperature,the dependence of interfacial tension on association energy is more obvious when the number of association site is increased.