Veldscholte, Lars; Guido Ritsema van Eck; Sissi de Beer; Jan Willem Nijkamp (2020): Sorption Characteristics for Polymer Brushes in Equilibrium with Solvent Vapors. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/uuid:f31d3b2b-1a75-43fb-a85e-c4c7e730c329.v1

Dataset

x choose version: version 2 - 2020-10-13 (latest)

• Physical Chemistry (incl. Structural)
• Macromolecular and Materials Chemistry
• Chemical Engineering

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, published, posted

4TU.ResearchData

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

University of Twente, Material Science and Technology of Polymers group