摘要
在密度泛函的理论(Density Functional Theory,DFT)框架下,应用Yu等改进的基本度量理论(Modified Fundamental Measure Theory,MFMT)和Wertheim等发展的微扰理论分别表达剩余自由能的硬球作用和链连接作用,对硬球链流体体系进行了研究,建立了适用于均匀和非均匀流体的状态方程和化学势,得到了硬球链流体在硬球粒子表面的密度分布表达式,计算了在硬球粒子表面的链节密度分布,并将理论计算数据与叶等进行的Monte Carlo计算机模拟所得数据进行比较,结果吻合较好。此外,还进一步探讨了硬球粒子尺度和硬球链链节数对体系剩余吸附的影响。
Within the framework of the density functional theory（DFT）,the excess Helmholtz free energy function was formulated in terms of Yu＇s modified fundamental measure theory（MFMT） for hard sphere repulsion while Wertheim＇s first-order thermodynamic perturbation theory for chain connectivity.The equation of state（EOS） and the chemical potential for hard-sphere chain fluid were established,which were applicable to both the uniform and non-uniform fluid.The density profiles of the hard-sphere chain fluid around a spherical particle were derived by combining the EOS with the DFT.The calculated results by density functional theory proposed are in good agreement with that by Liu＇s Monte Carlo simulation.Furthermore,the influence of the spherical particle＇s length and the length of chain molecules on density profiles and the excess adsorption were also discussed.
出处
《河北农业大学学报》
CAS
CSCD
北大核心
2010年第4期119-123,共5页
Journal of Hebei Agricultural University
基金
河北农业大学非生命学科和新兴发展学科基金(FSY200736
FS200909)
保定市科技局科研项目(09ZF072)
关键词
密度泛函理论
密度分布
剩余自由能
化学势
density functional theory
density profile
excess free energy
chemical potential
