cff-version: 1.2.0
abstract: "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)."
authors:
  - family-names: Veldscholte
    given-names: Lars
  - family-names: Ritsema van Eck
    given-names: Guido
    orcid: "https://orcid.org/0000-0001-8697-6642"
  - family-names: de Beer
    given-names: Sissi
    orcid: "https://orcid.org/0000-0002-7208-6814"
  - family-names: Willem Nijkamp
    given-names: Jan
    orcid: "https://orcid.org/0000-0002-1199-5213"
title: "Sorption Characteristics for Polymer Brushes in Equilibrium with Solvent Vapors"
keywords:
version: 2
identifiers:
  - type: doi
    value: 10.4121/uuid:f31d3b2b-1a75-43fb-a85e-c4c7e730c329
license: CC BY-SA 4.0
date-released: 2020-10-13