Graphene/oxide plates and polymers molecular structure documents

Published: 5 May 2022| Version 2 | DOI: 10.17632/c5zy7sh5n7.2
Matthew Reil


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.


Steps to reproduce

Insert a plate (either graphene or graphene oxide) into a polymer film or AC by copying and pasting the structures using the Materials Studio software. Perform geometry optimization, then manually move the plate to establish close-contacts as described in the article. Perform the simulations as described, repeating each plate/polymer system a minimum of three times, slightly altering the starting configuration each time (including plate edge and face orientations for the smaller studies). Export the energy files and average results of the runs.


University of Denver


Molecular Structure, Molecular Dynamics Study