缔合流体在硬球粒子表面的密度分布和剩余吸附

Density Profile and Excess Adsorption for Associating Fluids Around a Spherical Particle

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.

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.