Veldscholte, Lars; Guido Ritsema van Eck; Sissi de Beer; Jan Willem Nijkamp (2020): Sorption Characteristics for Polymer Brushes in Equilibrium with Solvent Vapors. Version 2. 4TU.ResearchData. dataset. https://doi.org/10.4121/uuid:f31d3b2b-1a75-43fb-a85e-c4c7e730c329

Dataset

x choose version: version 1 - 2020-09-28

• Physical Chemistry (incl. Structural)
• Macromolecular and Materials Chemistry
• Theoretical and Computational Chemistry

Molecular dynamics, Polymer brushes, vapor sorption

CC BY-SA 4.0

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by Lars 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).

• 2020-09-28 first online

• 2020-10-13 published, posted

4TU.ResearchData

Tar.gz archive containing data files in plain text and pdf, svg and Python pickle files.

Sorption Characteristics of Polymer Brushes in Equilibrium with Solvent Vapors

University of Twente, Material Science and Technology of Polymers group