Simulation trajectories for "Acrylic Paints: An Atomistic View of the Polymer Structure and Effects of Environmental Pollutants"

In this study, we develop a computational model to focus on how VOCs and water in the environment interact with the acrylic polymers found in modern paints. This dataset contains molecular dynamics simulation trajectories of acrylic polymers (PMMA, PEA and PnBA) and copolymers ( P(MMA-co-EA) and P(MMA-co-nBA)) found in acrylic paints. The simulations are performed with Gromacs 2019.4 software. Polymers are modeled using the General Amber Force Field (GAFF). For the homopolymers, we have also simulations performed with modified Optimized Potentials for Liquid Simulations force field (OPLS) based on our earlier work. Different types of files are included: topology files (top, tpr), trajectory files (xtc), coordinate files (gro), energy files (edr). All files are categorized into sub folders depending on type of polymer (homopolymer or copolymer), system components (VOCs or water), force field (gaff or opls), cooling simulation (from 600 K to 100 K) or temperature (100,150,...,600K) for further equilibration. The trajectories proceed in the order eq.xtc, eq2.xtc, eq3.xtc, and so on.

本研究旨在构建一种计算模型，以聚焦于环境中的挥发性有机化合物（VOCs）与水如何与现代涂料中的丙烯酸聚合物相互作用。本数据集收录了丙烯酸聚合物（PMMA、PEA及PnBA）及其共聚物（P(MMA-co-EA)和P(MMA-co-nBA)）的分子动力学模拟轨迹，这些聚合物均来源于丙烯酸涂料。模拟过程采用Gromacs 2019.4软件进行。聚合物模型构建基于通用Amber力场（GAFF）。对于同聚物，我们还基于先前研究对优化液态模拟势场（OPLS）进行了调整，以进行模拟。数据集包含多种类型的文件：拓扑文件（top、tpr）、轨迹文件（xtc）、坐标文件（gro）和能量文件（edr）。所有文件均根据聚合物类型（同聚物或共聚物）、系统组分（VOCs或水）、力场（GAFF或OPLS）、冷却模拟（从600 K至100 K）或温度（100、150、...、600K）以进行进一步平衡进行分类。轨迹文件按照eq.xtc、eq2.xtc、eq3.xtc等顺序排列。