cff-version: 1.2.0
abstract: "<p>We studied the dynamics of small organic molecules in polyelectrolyte brushes using atomistically resolved molecular dynamics simulations. This dataset contains the initial configurations and final snapshots of all-atom simulations of gamma-butyrolactone molecules in poly(acrylic acid) brushes. The simulations have been performed in LAMMPS. The dataset consists of the four samples studied in the corresponding publication. The set contains two file types: initial configurations (.data) and final snapshots (.positions) in plain-text native file LAMMPS output and input formats. The structure of the <a href="https://docs.lammps.org/2001/data_format.html" target="_blank">LAMMPS data files</a> is available in the <a href="https://docs.lammps.org/Manual.html" target="_blank">LAMMPS documentation</a>.</p>"
authors:
  - family-names: Smook
    given-names: Leon
    orcid: "https://orcid.org/0000-0003-4176-8801"
  - family-names: Ishraaq
    given-names: Raashiq
  - family-names: Sarkar Akash
    given-names: Tanmay
  - family-names: de Beer
    given-names: Sissi
    orcid: "https://orcid.org/0000-0002-7208-6814"
  - family-names: Das
    given-names: Siddhartha
title: "All-atom Molecular Dynamics Simulations Showing the Dynamics of Small Organic Molecules in Water-Solvated Polyelectrolyte Brush Layers: Simulation Data"
keywords:
version: 1
identifiers:
  - type: doi
    value: 10.4121/7b96bcc9-b5c1-4b47-a0b9-a970c3cb8972.v1
license: CC BY 4.0
date-released: 2024-09-25