Graphene/oxide plates and polymers molecular structure documents

These structures were used in molecular dynamics simulations (Materials Studio, Forcite, COMPASS III) to qualitatively observe and quantitatively assess interactions between graphene or graphene oxide plates and epoxy, ABS, or PDMS. Dataset has been amended to include the structure file documents in .mol2 file format. 4/4/2022.本套结构文件曾应用于分子动力学模拟（采用Materials Studio软件、Forcite模块及COMPASS III力场），以定性观测并定量评估石墨烯、氧化石墨烯片与环氧树脂、丙烯腈-丁二烯-苯乙烯共聚物（ABS）、聚二甲基硅氧烷（PDMS）之间的相互作用。本数据集已完成修订，补充纳入了格式为.mol2的结构文件文档。修订日期：2022年4月4日。