Abstract
In this work, solvent effects on graphene oxide (GO) in liquid water were analyzed in terms of hydrogen bonds and electronic properties. The sequential Monte Carlo/quantum mechanics simulation was used to generate the molecular structures of the GO sheet structure in aqueous solution. It was observed a large increase of approximately 130$$\%$$ in the dipole moments of the GO sheets in water solvent and hydrogen bonding statistics were obtained. In addition, INDO/CIS quantum mechanics calculations were performed in the super-molecular generated structures in order to obtain the ultraviolet–visible spectra for GO in liquid water. These theoretical results were supported by our experimental data.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
