【摘要】 结合一阶平均球近似(First-order mean-spherical approximation,FMSA)与重整化群(Renormalization group,RG)变换计算了流体全局性相行为.应用FMSA理论解析得到的径向分布函数(Radial distribution function,RDF)和直接相关函数(Direct correction function,DCF)建立密度泛函方法,并在其展开项中考虑了高阶微扰项作用,即考虑了主体流体密度不一致性,避免原有方法在计算密度分布时存在难以收敛、误差大等问题.将高阶展开扩展应用到缔合流体,计算表明,和分子模拟数据相比,界面密度分布和界面张力较之原有的密度泛函方法均有了明显改善.更多还原

【Abstract】 The First-order mean-spherical approximation (FMSA) was combined with renormalization group (RG) transformation and applied to global phase behavior calculation. The analytical radial distribu- tion function (RDF) and the direct correlation function (DCF), which were obtained from the FMSA, were applied to construct the density functional theory (DFT). In order to recover the bulk vapor and liquid densi- ties of the Lennard-Jones fluid, the high-order terms of FMSA were included into the DFT to replace the or- dinary second-order expansion. The method was extended to the associating fluid, and the calculated density profiles and interfacial tension are much better than those from ordinary DFT when compared with molecu- lar simulation data.更多还原