Sorption Characteristics for Polymer Brushes in Equilibrium with Solvent Vapors
datasetposted on 28.09.2020, 09:24 authored by Lars VeldscholteLars Veldscholte, Guido Ritsema van Eck, Sissi de Beer, Jan Willem Nijkamp
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).