TY - DATA
T1 - All-atom Molecular Dynamics Simulations Showing the Dynamics of Small Organic Molecules in Water-Solvated Polyelectrolyte Brush Layers: Simulation Data
PY - 2024/09/25
AU - Leon Smook
AU - Raashiq Ishraaq
AU - Tanmay Sarkar Akash
AU - Sissi de Beer
AU - Siddhartha Das
UR - 
DO - 10.4121/7b96bcc9-b5c1-4b47-a0b9-a970c3cb8972.v1
KW - molecular dynamics
KW - atomistic
KW - absorption
KW - polyelectrolyte brush
KW - simulations
KW - all-atom
N2 - <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>
ER -