不同质量溶剂中模型星形聚合物 - 胶体混合物的粗粒化和相行为

Coarse-graining and phase behavior of model star polymer-colloid mixtures in solvents of varying quality.

作者信息

Nikoubashman Arash, Mahynski Nathan A, Capone Barbara, Panagiotopoulos Athanassios Z, Likos Christos N

机构信息

Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544, USA.

Faculty of Physics, University of Vienna, Boltzmanngasse 5, A-1090 Vienna, Austria.

出版信息

J Chem Phys. 2015 Dec 28;143(24):243108. doi: 10.1063/1.4931410.

DOI:10.1063/1.4931410

PMID:26723593

Abstract

We study the effective interactions and phase behavior of star polymer-colloid mixtures through theory and Monte Carlo simulations. We extend previous theoretical approaches for calculating the effective star-colloid pair potential to take into account attractive contributions, which become significant at worsening solvent conditions. In order to assess the validity of our simulation and theory, we compute the effective interactions via virtual move parallel tempering Monte Carlo simulations using a microscopic bead-spring model for the star polymer and achieve excellent agreement. Finally, we perform grand canonical Monte Carlo simulations of the coarse-grained systems to study the effect of solvent quality on the phase behavior.

摘要

我们通过理论和蒙特卡罗模拟研究了星形聚合物 - 胶体混合物的有效相互作用和相行为。我们扩展了先前用于计算有效星形 - 胶体对势的理论方法，以考虑吸引作用，这种作用在溶剂条件变差时变得显著。为了评估我们模拟和理论的有效性，我们使用星形聚合物的微观珠簧模型，通过虚拟移动并行回火蒙特卡罗模拟来计算有效相互作用，并取得了很好的一致性。最后，我们对粗粒化系统进行巨正则蒙特卡罗模拟，以研究溶剂质量对相行为的影响。