Sorption Characteristics for Polymer Brushes in Equilibrium with Solvent Vapors

Vapour sorption is investigated using coarse-grained molecular dynamics (MD) simulations of a polymer brush system, alternated with grand-canonical Monte Carlo (GCMC) sweeps to maintain a constant solvent vapour pressure in a region above the brush. The polymer self-affinity and of the polymer-solvent affinity are both varied with the goal of identifying sorption behaviour regimes of the vapour-solvated polymer brush system in the two-dimensional parameter space. Additionally, the solvent pressure is also varied. This dataset contains the output of the MD simulations (density profiles and data files).

本研究针对蒸汽吸附行为开展探究，采用聚合物刷体系的粗粒度分子动力学（MD）模拟，并结合巨正则系综蒙特卡洛（GCMC）采样以维持刷层上方区域的恒定溶剂蒸气压。研究中分别调控聚合物自身亲和性与聚合物-溶剂亲和性，旨在明确溶剂蒸汽溶胀聚合物刷体系在二维参数空间内的吸附行为区域；此外，溶剂蒸气压也作为调控变量进行调整。本数据集包含本次MD模拟的输出结果，包括密度分布曲线与各类数据文件。