CAJ | 학술논문

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AB_g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.
재밀도범함이론(DFT)광가하,응용개진적기본도량이론(MFMT)화통계역학이론결합가권밀도근사(WDA)분별표시경구작용화취합작용대자유능범함적공헌,건립료묘술AB_g형초지화취합물류체적화학세,득도료취합물류체재평행판간적밀도분포표체식,계산료취합물류체재량평행판간적밀도분포,병탐토료체적분수、반응정도화단체중B류관능단수대체계밀도분포적영향.차외,통과체계밀도분포,진일보분석료반응정도、판간관도여용제화력적관계.
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 statistical mechanic theory with the weighted density approximation(WDA)for polymerization.A chemical potential for AB_g hyperbranched polymerization fluids was determined and an expression of the density profiles of the polymerization fluids confined in parallel plates Was derived.The influence of the reaction conversion,the volume fraction.and the number of B-kind functional groups on density profiles was discussed.Furthermore.the relationship between the reaction conversion or the plate width and solvation forces was also analyzed in terms of density profiles.