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 -