The doi above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
doi: 10.4121/7b96bcc9-b5c1-4b47-a0b9-a970c3cb8972

Smook, Leon; Ishraaq, Raashiq; Sarkar Akash, Tanmay; Sissi de Beer; Das, Siddhartha (2024): All-atom Molecular Dynamics Simulations Showing the Dynamics of Small Organic Molecules in Water-Solvated Polyelectrolyte Brush Layers: Simulation Data. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/7b96bcc9-b5c1-4b47-a0b9-a970c3cb8972.v1

Dataset

• Physical Chemistry (incl. Structural)
• Theoretical and Computational Chemistry
• Chemical Sciences

absorption, all-atom, atomistic, molecular dynamics, polyelectrolyte brush, simulations

CC BY 4.0

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by Leon Smook , Raashiq Ishraaq , Tanmay Sarkar Akash , Sissi de Beer , Siddhartha Das

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 LAMMPS data files is available in the LAMMPS documentation.

• 2024-09-25 first online, published, posted

4TU.ResearchData

LAMMPS initial configurations/.data; LAMMPS final snapshots/.positions

All-atom molecular dynamics simulations showing the dynamics of small organic molecules in water–solvated polyelectrolyte brush layers​

University of Twente, Department of Molecules and Materials, MESA+ Institute; University of Maryland, Department of Mechanical Engineering