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在密度泛函理论(DFT)框架下,应用改进的基本度量理论(MFMT)和统计力学理论结合加权密度近似(WDA)分别表示硬球作用和聚合作用对自由能泛函的贡献,建立了描述ABg型超支化聚合物流体的化学势,得到了聚合物流体在平行板间的密度分布表达式,计算了聚合物流体在两平行板间的密度分布,并探讨了体积分数、反应程度和单体中B类官能团数对体系密度分布的影响.此外,通过体系密度分布,进一步分析了反应程度、板间宽度与溶剂化力的关系.
In the framework of density functional theory (DFT), the contribution of hard sphere and polymerization to functional free energy is represented by improved basic theory of measure (MFMT) and statistical mechanics combined with weighted density approximation (WDA) Type hyperbranched polymer fluid, the density distribution of the polymer fluid in the parallel plates was obtained, the density distribution of the polymer fluid in the parallel plates was calculated, and the relationship between the volume fraction, the reaction degree and the monomer The number of functional group B on the density distribution of the system.In addition, through the density distribution of the system, further analysis of the reaction degree, the relationship between plate width and solvation power.