范德瓦尔斯力
聚合物
纳米颗粒
密度泛函理论
切线
平均力势
化学物理
材料科学
功能(生物学)
分子动力学
纳米技术
计算化学
化学
物理
分子
量子力学
数学
几何学
进化生物学
复合材料
生物
作者
Nikhil Patel,S. A. Egorov
摘要
We present a density-functional theory study of nanoparticle interactions in a concentrated polymer solution. The polymers are modeled as freely jointed tangent chains; all nonbonded interactions between polymer segments and nanoparticles are described by Lennard-Jones potentials. We test several recently proposed methods of treating attractive interactions within the density-functional theory framework by comparing theoretical results with recent simulation data. We find that the simple van der Waals approach provides the most accurate results for the polymer-mediated potential of mean force between two dilute nanoparticles. We employ this approach to study nanoparticle interactions as a function of nanoparticle-segment interaction strength and polymer solution density and temperature.
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