All-atom Molecular Dynamics Simulations Showing the Dynamics of Small Organic Molecules in Water-Solvated Polyelectrolyte Brush Layers: Simulation Data

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.

本研究采用全原子解析分子动力学（atomistically resolved molecular dynamics）模拟方法，探究了聚电解质刷（polyelectrolyte brushes）内小分子有机物的动力学特性。本数据集包含聚丙烯酸（poly(acrylic acid)）刷中γ-丁内酯（gamma-butyrolactone）分子的全原子模拟初始构型与最终快照。所有模拟均通过LAMMPS完成。本数据集涵盖对应发表论文中所研究的四组样本。该数据集包含两类文件：采用LAMMPS原生纯文本输入与输出格式的初始构型文件（.data）与最终快照文件（.positions）。LAMMPS数据文件的格式规范可参考LAMMPS官方文档。