【摘要】 在密度泛函理论(DFT)框架下,应用改进的基本度量理论(MFMT)和微扰理论分别表达硬球作用和缔合作用对自由能泛函的贡献,得到了A2B2型缔合流体在硬球粒子表面的密度分布表达式,进一步计算了缔合流体在硬球粒子表面的径向密度分布,并探讨了体相密度、硬球粒子尺度和缔合能对体系密度分布和剩余吸附的影响.更多还原

【Abstract】 Within the framework of density functional theory(DFT),a free energy function was formulated in terms of modified fundamental measure theory(MFMT)for hard sphere repulsion and first-order thermodynamic perturbation theory for association.An expression of the density profiles of the A2B2 associating fluids around a spherical particle was derived.The influence of the bulk density,the spherical particle’s length,and the associating energy on density profiles and excess adsorption was also discussed.更多还原