Sorption Characteristics for Polymer Brushes in Equilibrium with Solvent Vapors
datasetposted on 13.10.2020 by Lars Veldscholte, Guido Ritsema van Eck, Sissi de Beer, Jan Willem Nijkamp
Datasets usually provide raw data for analysis. This raw data often comes in spreadsheet form, but can be any collection of data, on which analysis can be performed.
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).