Egorov Sergei A
Department of Chemistry, University of Virginia, Charlottesville, VA 22901, USA.
Polymers (Basel). 2022 Dec 9;14(24):5398. doi: 10.3390/polym14245398.
A Density Functional Theory is employed to study depletion interactions between nanoparticles mediated by semiflexible polymers. The four key parameters are the chain contour length and the persistence length of the polymeric depletant, its radius of gyration, and the nanoparticle radius. In the Density Functional Theory calculation of the depletion interaction between the nanoparticles mediated by semiflexible polymers, the polymer gyration radius is kept constant by varying the contour length and the persistence length simultaneously. This makes it possible to study the effect of the chain stiffness on the depletion potential of mean force between the nanoparticles for a given depletant size. It is found that the depletion attraction becomes stronger for stiffer polymer chains and larger colloids. The depletion potential of mean force is used as input to compute the phase diagram for an effective one-component colloidal system.
采用密度泛函理论研究半柔性聚合物介导的纳米颗粒之间的排空相互作用。四个关键参数是聚合物耗尽剂的链轮廓长度和持久长度、其回转半径以及纳米颗粒半径。在由半柔性聚合物介导的纳米颗粒之间的排空相互作用的密度泛函理论计算中，通过同时改变轮廓长度和持久长度来保持聚合物回转半径恒定。这使得对于给定的耗尽剂尺寸，能够研究链刚度对纳米颗粒之间平均力的排空势的影响。发现对于更刚性的聚合物链和更大的胶体，排空吸引力变得更强。平均力的排空势被用作输入来计算有效单组分胶体系统的相图。
