TY - DATA T1 - Sorption Characteristics for Polymer Brushes in Equilibrium with Solvent Vapors PY - 2020/09/28 AU - Lars Veldscholte AU - Guido Ritsema van Eck AU - Sissi de Beer AU - Jan Willem Nijkamp UR - https://data.4tu.nl/articles/dataset/Sorption_Characteristics_for_Polymer_Brushes_in_Equilibrium_with_Solvent_Vapors/12765389/1 DO - 10.4121/uuid:f31d3b2b-1a75-43fb-a85e-c4c7e730c329.v1 KW - vapor sorption KW - Polymer brushes KW - Molecular dynamics N2 - 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). ER -