Vapor-Liquid Equilbrium Behavior of Tethered Nanoparticles.

      Аннотация: In this work, molecular simulations are used to calculate the vapor-liquid equilibrium (VLE) of polymer-grafted nanoparticles under a wide range of conditions. Brownian dynamics simulations are performed using coarse-grained model, generic enough to be applicable to a wide range of systems. The VLE is calculated using the quench molecular dynamics technique. This work demonstrates a strong connection between the VLE and the grafting architecture. The role of graft topology for systems with low surface coverage is also presented in this work.

Ключевые слова: nanotechnology, molecular dynamics, polymers, Separations and Thermodynamics