平行板间方势阱偶极流体的结构性质研究

Investigation of structural properties for square-well potential dipolar fluids confined in parallel plates

在密度泛函理论(DFT)框架下,应用改进的基本度量理论(MFMT)表达硬球作用对自由能泛函的贡献,根据统计力学理论结合加权密度近似(WDA)表达偶极作用对自由能泛函的贡献,得到了方势阱偶极流体在平行板间的密度分布表达式,计算了偶极流体在两平行板间的密度分布,并探讨了方势阱深度和宽度对体系密度分布的影响.此外,通过体系密度分布,进一步分析了方势阱宽度和深度以及板间尺度与溶剂化力的关系.

Within the framework of the density functional theory （DFT）, the free energy function was formulated in terms of the modified fundamental measure theory （MFMT） for hard sphere repulsion and the statistical mechanic theory with the weighted density approximation （WDA） for dipole interaction. The expression of the density profiles of the square-well potential dipolar fluids confined in parallel plates was derived. The influence of the width and the depth of the square-well potential on density profiles was discussed. Furthermore, the relation of the plate width, the potential depth and the potential width to solvation forces was also analyzed in terms of the density profiles.