Graphene Oxide (GO), an oxidized form of the carbon allotrope graphene, is a substance with many beneficial qualities including excellent water solubility, cell adhesion promotion, and even antimicrobial properties. However, a lack in its ability to form free standing films is a significant limitation to its application as a stable antimicrobial substrate. One of the possible solutions is to electrospin GO along with a suitable polymer to synthesize nanofibrous porous substrates, which can further be used for mammalian cell culture and to test its antimicrobial properties. Another major issue with GO is its cytotoxicity to mammalian cells. Polyvinyl Alcohol (PVA) is a commonly used biocompatible polymer to create nanofibrous porous substrates with high surface to volume ratios and its ability to form a nanocomposite material with GO has been of interest over the past decade. This work aims to understand the molecular interactions between PVA and GO and to understand the role of PVA in forming such GO-based antimicrobial films. The system containing PVA and GO molecules along with water and ions is modeled using Visual Molecular Dynamics (VMD) and three 100ns all – atom simulations are carried out for PVA and GO controls and composites at constant temperature and pressure utilizing Nanoscale Molecular Dynamics (NAMD) and CHARMM forcefields. VMD is further utilized to analyze the resulting trajectory files for non-bonding energies such as electrostatics, Van der Waals, and conformational energies. The stability of the complex is quantified using VMD plug-ins and external TCL scripts, to quantify root mean square deviation (RMSD), hydrogen bonds, center of mass deviations, and the contributions of nearby water molecules. Based on this analysis, it is anticipated that electrospun PVA-GO nanocomposites have a higher affinity towards each other and together have a potential to form a biocompatible, antimicrobial and non – toxic substrate for bioengineering applications.

Interactions between PVA (Poly Vinyl Alcohol) and graphene oxide towards an antimicrobial non-toxic substrate

ACS Spring Meeting 2021

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