聚合物溶液中纳米胶体颗粒之间的相互作用：吸引相互作用的影响

Interactions between nanocolloidal particles in polymer solutions: effect of attractive interactions.

作者信息

Patel N, Egorov S A

机构信息

Department of Chemistry, University of Virginia, Charlottesville, Virginia 22901, USA.

出版信息

J Chem Phys. 2005 Oct 8;123(14):144916. doi: 10.1063/1.2049275.

DOI:10.1063/1.2049275

PMID:16238433

Abstract

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.

摘要

我们展示了对浓聚合物溶液中纳米颗粒相互作用的密度泛函理论研究。聚合物被建模为自由连接的相切链；聚合物链段与纳米颗粒之间的所有非键相互作用均由 Lennard-Jones 势描述。通过将理论结果与近期的模拟数据进行比较，我们测试了几种最近提出的在密度泛函理论框架内处理吸引相互作用的方法。我们发现，对于两个稀纳米颗粒之间由聚合物介导的平均力势，简单的范德华方法给出了最准确的结果。我们采用这种方法来研究纳米颗粒相互作用与纳米颗粒 - 链段相互作用强度、聚合物溶液密度和温度的函数关系。